CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05434_p7 (5440)

Formula C₄₆H₈₄N₁₃O₁₁

MW 995.25

InChIKey RIWLPSIAFBLILR-KIFLCCDNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 154

Number_Heavy_Atoms 70

Number_Rings 1

Number_Bonds 154

Rotat_Bonds 41

Unbranched_Chain 4

Chiral_Centers 10

ONatoms 24

HB_Donor 11

HB_Acceptor 11

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 24

Lipinski_Violations 3

XLogP3 0

XLogP -1.7

logP 2.2794

PSA 369.54

MR 266.467

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -473.7502

PM7_Total_Energy_ev -12453.74937

PM7_Electronic_Energy_ev -193506.11067

PM7_Dipole_Debye 7.34534

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.979

PM7_LUMO_Energy_ev -1.944

PM7_COSMO_Area_square_ang 841.79

PM7_COSMO_Volue_cubic_ang 1270.43

PM7_Electron_Affinity_ev 1.944

PM7_Ionization_Energy_ev 10.979

PM7_Energy_Gap_ev 9.035

PM7_Global_Hardness_ev 4.5175

PM7_Global_Softness_ev 0.22136137244050913

PM7_Chemical_Potential_ev -6.4615

PM7_Electronigativity_ev 6.4615

PM7_Back_Donation_Energy_ev -1.129375

PM7_Electrophilicity_ev 4.621027365799668

OPENEYE_Name [(4~{S})-4-[[(2~{S},3~{S})-2-[[(2~{S})-2-[[(2~{S},3~{R})-2-[[(2~{R},3~{S})-2-[[(2~{S})-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]pentanoyl]amino]-3-methyl-pentanoyl]amino]-5-[(2~{S})-2-(ethylcarbamoyl)pyrrolidin-1-yl]-5-oxo-pentyl]-(diaminomethylene)ammonium

SMILES C(=O)(C1CCCN1C(=O)C(CCC[NH+]=C(N)N)NC(=O)C(C(C)CC)NC(=O)C(CCC)NC(=O)C(C(C)O)NC(=O)C(C(C)CC)NC(=O)C(C(C)C)NC(=O)CNC(=O)CN(C(=O)C)C)NCC

Canonical_SMILES CCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC)CCC[NH]=C(N)N)[C@H](CC)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H]([C@H](CC)C)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)CN(C(=O)C)C

InChI 1/C46H83N13O11/c1-12-18-30(39(64)55-36(26(7)13-2)42(67)53-31(19-16-21-50-46(47)48)45(70)59-22-17-20-32(59)40(65)49-15-4)52-44(69)38(28(9)60)57-43(68)37(27(8)14-3)56-41(66)35(25(5)6)54-33(62)23-51-34(63)24-58(11)29(10)61/h25-28,30-32,35-38,60H,12-24H2,1-11H3,(H,49,65)(H,51,63)(H,52,69)(H,53,67)(H,54,62)(H,55,64)(H,56,66)(H,57,68)(H4,47,48,50)/p+1/fC46H84N13O11/h49-57H,47-48H2/q+1

InChI_3D 1S/C46H84N13O11/c1-12-18-30(39(64)55-36(26(7)13-2)42(67)53-31(19-16-21-50-46(47)48)45(70)59-22-17-20-32(59)40(65)49-15-4)52-44(69)38(28(9)60)57-43(68)37(27(8)14-3)56-41(66)35(25(5)6)54-33(62)23-51-34(63)24-58(11)29(10)61/h25-28,30-32,35-38,50,60H,12-24,47-48H2,1-11H3,(H,49,65)(H,51,63)(H,52,69)(H,53,67)(H,54,62)(H,55,64)(H,56,66)(H,57,68)/t26-,27-,28+,30-,31-,32-,35-,36-,37+,38-/m0/s1

AuxInfo 1/1/N:17,18,19,20,21,22,23,24,25,16,26,29,30,31,36,32,12,34,33,13,35,14,28,27,43,44,45,46,3,39,37,15,5,4,40,38,41,42,7,1,8,6,9,10,2,11,49,50,51,47,52,56,53,54,55,57,58,59,48,70,62,64,63,66,60,67,65,68,69,61/E:(5,6)(47,48)/F:m/E:m/rA:154cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNNNNNNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s12;s12;s1s13;s3;;;;;;;;;;;s4;s5;s17;s18;s19;;s32;s29;s32;s20;s2s33;s6;s7s34;s8;s9;s10;s21s22s40;s23s30s38;s24s31s41;s25s42;d11s35;s2s14s15;s11;s11;s1s36;s4s28;s6s37;s5s40;s7s38;s10s39;s8s41;s9s42;s3s26s27;d1;d2;d3;d4;d5;d6;d7;d8;d9;d10;s46;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s49;s49;s50;s50;s51;s52;s53;s54;s55;s56;s57;s58;s70;s47;/rC:1.8142,1.8173,0;.4981,3.2926,0;.6853,15.4532,0;-1.312,13.718,0;-.4426,11.4873,0;1.13,4.6596,0;-.1034,5.5237,0;-.073,9.1219,0;-.7048,7.7549,0;.5285,6.8907,0;-4.7011,5.2847,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.184,16.3199,0;-3.5705,7.5184,0;3.1247,8.1267,0;-4.172,9.7496,0;3.8124,.0831,0;.0576,11.3541,0;1.4231,11.7222,0;2.9942,5.8945,0;-1.9398,9.619,0;2.0246,9.4911,0;-.816,16.3169,0;-.8134,14.5848,0;-1.3094,11.986,0;-2.7037,7.0198,0;2.626,7.26,0;-3.3052,9.2509,0;-2.1022,4.7886,0;-1.2355,4.2899,0;-1.8369,6.5211,0;-2.969,5.2873,0;3.3133,.9497,0;-.3687,3.7913,0;1.6287,5.5264,0;-.9702,6.0224,0;.4257,9.9886,0;-1.5716,8.2535,0;1.0272,7.7575,0;.9244,10.8554,0;2.1274,6.3932,0;-2.4384,8.7522,0;1.5259,8.6243,0;-3.8358,5.786,0;.5008,1.5426,0;-5.5679,5.7833,0;-4.6996,4.2847,0;2.8142,1.8162,0;-.8107,12.8528,0;.13,4.6581,0;-.4411,10.4873,0;.7619,6.0251,0;-.4715,6.8892,0;-1.073,9.1203,0;.1604,8.2562,0;-.3147,15.4516,0;1.3151,2.6838,0;1.3634,3.7939,0;1.1866,14.5879,0;-2.312,13.7165,0;.4227,11.9886,0;1.6313,3.7943,0;-.1018,4.5237,0;.4284,8.2566,0;-.7033,6.7549,0;1.0298,6.0255,0;.6591,9.123,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;1.6174,16.0706,0;.7506,16.5693,0;1.4333,16.7533,0;-3.3212,7.9518,0;-3.8199,7.085,0;-4.0039,7.7678,0;2.6913,8.3761,0;3.5581,7.8774,0;3.3741,8.5601,0;-3.9227,10.183,0;-4.4213,9.3162,0;-4.6054,9.9989,0;4.2457,.3327,0;3.3791,-.1664,0;4.0619,-.3502,0;.3069,11.7875,0;-.1917,10.9207,0;-.3758,11.6035,0;.9897,11.9716,0;1.8565,11.4729,0;1.6724,12.1556,0;2.7448,5.4611,0;3.2435,6.3279,0;3.4275,5.6452,0;-1.5064,9.3697,0;-2.3731,9.8683,0;-1.6904,10.0524,0;1.5912,9.7404,0;2.4579,9.2418,0;2.2739,9.9245,0;-.3834,16.5675,0;-1.2486,16.0662,0;-1.0667,16.7495,0;-1.2468,14.8342,0;-.38,14.3355,0;-1.5587,11.5526,0;-1.7428,12.2353,0;-2.4544,7.4532,0;-2.9531,6.5864,0;2.1926,7.5093,0;3.0594,7.0106,0;-3.5546,8.8175,0;-3.0559,9.6843,0;-1.8529,5.222,0;-2.3516,4.3552,0;-1.4848,3.8566,0;-.9861,4.7233,0;-1.5876,6.9545,0;-2.0863,6.0877,0;-2.7197,5.7207,0;-3.2184,4.8539,0;2.88,.7001,0;3.7466,1.1992,0;-.618,3.3579,0;2.0621,5.277,0;-1.2195,5.589,0;.8591,9.7393,0;-1.821,7.8201,0;1.4606,7.5082,0;1.3578,10.6061,0;1.694,6.6425,0;-2.6878,8.3188,0;1.9593,8.375,0;-5.5686,6.2833,0;-6.0005,5.5327,0;-5.1322,4.034,0;-4.2662,4.0353,0;3.0647,2.249,0;-.3107,12.8536,0;-.1206,5.0907,0;-.8737,10.2367,0;.7611,6.5251,0;-.7221,7.3218,0;-1.3236,9.553,0;.1596,8.7562,0;.6583,9.623,0;-3.8366,6.286,0;

Duplicates DB05434_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05434_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05434_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05434_p7.sdf

Formula	C₄₆H₈₄N₁₃O₁₁
MW	995.25
InChIKey	RIWLPSIAFBLILR-KIFLCCDNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	154
Number_Heavy_Atoms	70
Number_Rings	1
Number_Bonds	154
Rotat_Bonds	41
Unbranched_Chain	4
Chiral_Centers	10
ONatoms	24
HB_Donor	11
HB_Acceptor	11
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	24
Lipinski_Violations	3
XLogP3	0
XLogP	-1.7
logP	2.2794
PSA	369.54
MR	266.467
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-473.7502
PM7_Total_Energy_ev	-12453.74937
PM7_Electronic_Energy_ev	-193506.11067
PM7_Dipole_Debye	7.34534
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.979
PM7_LUMO_Energy_ev	-1.944
PM7_COSMO_Area_square_ang	841.79
PM7_COSMO_Volue_cubic_ang	1270.43
PM7_Electron_Affinity_ev	1.944
PM7_Ionization_Energy_ev	10.979
PM7_Energy_Gap_ev	9.035
PM7_Global_Hardness_ev	4.5175
PM7_Global_Softness_ev	0.22136137244050913
PM7_Chemical_Potential_ev	-6.4615
PM7_Electronigativity_ev	6.4615
PM7_Back_Donation_Energy_ev	-1.129375
PM7_Electrophilicity_ev	4.621027365799668
OPENEYE_Name	[(4~{S})-4-[[(2~{S},3~{S})-2-[[(2~{S})-2-[[(2~{S},3~{R})-2-[[(2~{R},3~{S})-2-[[(2~{S})-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]pentanoyl]amino]-3-methyl-pentanoyl]amino]-5-[(2~{S})-2-(ethylcarbamoyl)pyrrolidin-1-yl]-5-oxo-pentyl]-(diaminomethylene)ammonium
SMILES	C(=O)(C1CCCN1C(=O)C(CCC[NH+]=C(N)N)NC(=O)C(C(C)CC)NC(=O)C(CCC)NC(=O)C(C(C)O)NC(=O)C(C(C)CC)NC(=O)C(C(C)C)NC(=O)CNC(=O)CN(C(=O)C)C)NCC
Canonical_SMILES	CCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC)CCC[NH]=C(N)N)[C@H](CC)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H]([C@H](CC)C)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)CN(C(=O)C)C
InChI	1/C46H83N13O11/c1-12-18-30(39(64)55-36(26(7)13-2)42(67)53-31(19-16-21-50-46(47)48)45(70)59-22-17-20-32(59)40(65)49-15-4)52-44(69)38(28(9)60)57-43(68)37(27(8)14-3)56-41(66)35(25(5)6)54-33(62)23-51-34(63)24-58(11)29(10)61/h25-28,30-32,35-38,60H,12-24H2,1-11H3,(H,49,65)(H,51,63)(H,52,69)(H,53,67)(H,54,62)(H,55,64)(H,56,66)(H,57,68)(H4,47,48,50)/p+1/fC46H84N13O11/h49-57H,47-48H2/q+1
InChI_3D	1S/C46H84N13O11/c1-12-18-30(39(64)55-36(26(7)13-2)42(67)53-31(19-16-21-50-46(47)48)45(70)59-22-17-20-32(59)40(65)49-15-4)52-44(69)38(28(9)60)57-43(68)37(27(8)14-3)56-41(66)35(25(5)6)54-33(62)23-51-34(63)24-58(11)29(10)61/h25-28,30-32,35-38,50,60H,12-24,47-48H2,1-11H3,(H,49,65)(H,51,63)(H,52,69)(H,53,67)(H,54,62)(H,55,64)(H,56,66)(H,57,68)/t26-,27-,28+,30-,31-,32-,35-,36-,37+,38-/m0/s1
AuxInfo	1/1/N:17,18,19,20,21,22,23,24,25,16,26,29,30,31,36,32,12,34,33,13,35,14,28,27,43,44,45,46,3,39,37,15,5,4,40,38,41,42,7,1,8,6,9,10,2,11,49,50,51,47,52,56,53,54,55,57,58,59,48,70,62,64,63,66,60,67,65,68,69,61/E:(5,6)(47,48)/F:m/E:m/rA:154cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNNNNNNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s12;s12;s1s13;s3;;;;;;;;;;;s4;s5;s17;s18;s19;;s32;s29;s32;s20;s2s33;s6;s7s34;s8;s9;s10;s21s22s40;s23s30s38;s24s31s41;s25s42;d11s35;s2s14s15;s11;s11;s1s36;s4s28;s6s37;s5s40;s7s38;s10s39;s8s41;s9s42;s3s26s27;d1;d2;d3;d4;d5;d6;d7;d8;d9;d10;s46;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s49;s49;s50;s50;s51;s52;s53;s54;s55;s56;s57;s58;s70;s47;/rC:1.8142,1.8173,0;.4981,3.2926,0;.6853,15.4532,0;-1.312,13.718,0;-.4426,11.4873,0;1.13,4.6596,0;-.1034,5.5237,0;-.073,9.1219,0;-.7048,7.7549,0;.5285,6.8907,0;-4.7011,5.2847,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.184,16.3199,0;-3.5705,7.5184,0;3.1247,8.1267,0;-4.172,9.7496,0;3.8124,.0831,0;.0576,11.3541,0;1.4231,11.7222,0;2.9942,5.8945,0;-1.9398,9.619,0;2.0246,9.4911,0;-.816,16.3169,0;-.8134,14.5848,0;-1.3094,11.986,0;-2.7037,7.0198,0;2.626,7.26,0;-3.3052,9.2509,0;-2.1022,4.7886,0;-1.2355,4.2899,0;-1.8369,6.5211,0;-2.969,5.2873,0;3.3133,.9497,0;-.3687,3.7913,0;1.6287,5.5264,0;-.9702,6.0224,0;.4257,9.9886,0;-1.5716,8.2535,0;1.0272,7.7575,0;.9244,10.8554,0;2.1274,6.3932,0;-2.4384,8.7522,0;1.5259,8.6243,0;-3.8358,5.786,0;.5008,1.5426,0;-5.5679,5.7833,0;-4.6996,4.2847,0;2.8142,1.8162,0;-.8107,12.8528,0;.13,4.6581,0;-.4411,10.4873,0;.7619,6.0251,0;-.4715,6.8892,0;-1.073,9.1203,0;.1604,8.2562,0;-.3147,15.4516,0;1.3151,2.6838,0;1.3634,3.7939,0;1.1866,14.5879,0;-2.312,13.7165,0;.4227,11.9886,0;1.6313,3.7943,0;-.1018,4.5237,0;.4284,8.2566,0;-.7033,6.7549,0;1.0298,6.0255,0;.6591,9.123,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;1.6174,16.0706,0;.7506,16.5693,0;1.4333,16.7533,0;-3.3212,7.9518,0;-3.8199,7.085,0;-4.0039,7.7678,0;2.6913,8.3761,0;3.5581,7.8774,0;3.3741,8.5601,0;-3.9227,10.183,0;-4.4213,9.3162,0;-4.6054,9.9989,0;4.2457,.3327,0;3.3791,-.1664,0;4.0619,-.3502,0;.3069,11.7875,0;-.1917,10.9207,0;-.3758,11.6035,0;.9897,11.9716,0;1.8565,11.4729,0;1.6724,12.1556,0;2.7448,5.4611,0;3.2435,6.3279,0;3.4275,5.6452,0;-1.5064,9.3697,0;-2.3731,9.8683,0;-1.6904,10.0524,0;1.5912,9.7404,0;2.4579,9.2418,0;2.2739,9.9245,0;-.3834,16.5675,0;-1.2486,16.0662,0;-1.0667,16.7495,0;-1.2468,14.8342,0;-.38,14.3355,0;-1.5587,11.5526,0;-1.7428,12.2353,0;-2.4544,7.4532,0;-2.9531,6.5864,0;2.1926,7.5093,0;3.0594,7.0106,0;-3.5546,8.8175,0;-3.0559,9.6843,0;-1.8529,5.222,0;-2.3516,4.3552,0;-1.4848,3.8566,0;-.9861,4.7233,0;-1.5876,6.9545,0;-2.0863,6.0877,0;-2.7197,5.7207,0;-3.2184,4.8539,0;2.88,.7001,0;3.7466,1.1992,0;-.618,3.3579,0;2.0621,5.277,0;-1.2195,5.589,0;.8591,9.7393,0;-1.821,7.8201,0;1.4606,7.5082,0;1.3578,10.6061,0;1.694,6.6425,0;-2.6878,8.3188,0;1.9593,8.375,0;-5.5686,6.2833,0;-6.0005,5.5327,0;-5.1322,4.034,0;-4.2662,4.0353,0;3.0647,2.249,0;-.3107,12.8536,0;-.1206,5.0907,0;-.8737,10.2367,0;.7611,6.5251,0;-.7221,7.3218,0;-1.3236,9.553,0;.1596,8.7562,0;.6583,9.623,0;-3.8366,6.286,0;
Duplicates	DB05434_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05434_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05434_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05434_p7.sdf