CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05645_p0 (5530)

Formula C₃₂H₅₅N₉O₁₀

MW 725.84

InChIKey ORFLZNAGUTZRLQ-BYSQEHLYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 106

Number_Heavy_Atoms 51

Number_Rings 1

Number_Bonds 106

Rotat_Bonds 29

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 19

HB_Donor 9

HB_Acceptor 10

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -3.37

logP 0.4998

PSA 301.32

MR 186.232

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -506.71757

PM7_Total_Energy_ev -9306.87038

PM7_Electronic_Energy_ev -111259.64973

PM7_Dipole_Debye 4.32713

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.31

PM7_LUMO_Energy_ev 0.402

PM7_COSMO_Area_square_ang 663

PM7_COSMO_Volue_cubic_ang 916.36

PM7_Electron_Affinity_ev -0.402

PM7_Ionization_Energy_ev 9.31

PM7_Energy_Gap_ev 9.712

PM7_Global_Hardness_ev 4.856

PM7_Global_Softness_ev 0.20593080724876442

PM7_Chemical_Potential_ev -4.454

PM7_Electronigativity_ev 4.454

PM7_Back_Donation_Energy_ev -1.214

PM7_Electrophilicity_ev 2.042639621087315

OPENEYE_Name 2-[[(2~{S})-1-[(2~{S})-5-amino-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-5-oxo-pentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid

SMILES C(=O)(C1CCCN1C(=O)C(CCC(=O)N)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)CNC(=O)CN)NCC(=O)O

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

InChI 1/C32H55N9O10/c1-16(2)12-20(38-30(49)26(17(3)4)39-24(44)14-35-23(43)13-33)28(47)40-27(18(5)6)31(50)37-19(9-10-22(34)42)32(51)41-11-7-8-21(41)29(48)36-15-25(45)46/h16-21,26-27H,7-15,33H2,1-6H3,(H2,34,42)(H,35,43)(H,36,48)(H,37,50)(H,38,49)(H,39,44)(H,40,47)(H,45,46)/f/h35-40,45H,34H2

InChI_3D 1S/C32H55N9O10/c1-16(2)12-20(38-30(49)26(17(3)4)39-24(44)14-35-23(43)13-33)28(47)40-27(18(5)6)31(50)37-19(9-10-22(34)42)32(51)41-11-7-8-21(41)29(48)36-15-25(45)46/h16-21,26-27H,7-15,33H2,1-6H3,(H2,34,42)(H,35,43)(H,36,48)(H,37,50)(H,38,49)(H,39,44)(H,40,47)(H,45,46)/t19-,20-,21-,26-,27-/m0/s1

AuxInfo 1/1/N:14,15,18,19,16,17,10,11,24,20,12,25,21,22,23,30,32,31,26,28,13,3,4,5,9,29,27,7,1,8,6,2,35,34,37,36,38,41,39,40,33,44,45,46,50,51,48,42,49,47,43/E:(1,2)(3,4)(5,6)(45,46)/F:14,15,18,19,16,17,10,11,24,20,12,25,21,22,23,30,32,31,26,28,13,3,4,5,9,29,27,7,1,8,6,2,35,34,37,36,38,41,39,40,33,44,45,46,51,50,48,42,49,47,43/E:(1,2)(3,4)(5,6)/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s1s11;;;;;;;s3;s4;s5;s9;s20;;s2s24;s6;s7s25;s8;s14s15s25;s16s17s27;s18s19s29;s2s12s13;s3;s21;s1s23;s4s22;s6s26;s5s29;s7s27;s8s28;d1;d2;d3;d4;d5;d6;d7;d8;d9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;s32;s34;s34;s35;s35;s36;s37;s38;s39;s40;s41;s51;/rC:1.8142,1.8173,0;.4981,3.2926,0;3.9592,5.2979,0;-6.1034,5.5146,0;-4.3744,7.5172,0;-.1379,4.6577,0;-1.5049,5.2895,0;-2.141,6.6546,0;3.8124,.0831,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5895,7.6588,0;1.9561,7.2948,0;-2.0021,3.4228,0;-1.634,2.0573,0;-2.2784,8.8864,0;-3.645,9.2504,0;3.0939,4.7966,0;-6.9686,5.0132,0;-5.2396,7.0159,0;3.3133,.9497,0;2.2286,4.2952,0;.2256,6.2922,0;1.3634,3.7939,0;-.6366,3.7909,0;-.6397,5.7909,0;-2.6423,7.5199,0;1.0909,6.7935,0;-1.1353,2.9241,0;-3.1436,8.3851,0;.5008,1.5426,0;4.826,4.7992,0;-7.8339,4.5119,0;2.8142,1.8162,0;-6.1049,6.5146,0;.8621,4.6592,0;-3.5076,7.0185,0;-1.5034,4.2895,0;-1.141,6.6561,0;1.3151,2.6838,0;-.3687,3.7913,0;3.9576,6.2979,0;-5.2366,5.0159,0;-4.3759,8.5172,0;-.6393,5.5229,0;-2.3717,5.7882,0;-2.6397,5.7878,0;3.3115,-.7824,0;4.8124,.082,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;.1569,7.4081,0;1.0222,7.9094,0;.3389,8.0914,0;1.7054,7.7275,0;2.2068,6.8622,0;2.3887,7.5455,0;-1.7527,3.8561,0;-2.2514,2.9894,0;-2.4355,3.6721,0;-2.0674,2.3066,0;-1.8833,1.6239,0;-1.2006,1.8079,0;-2.0277,8.4538,0;-2.529,9.3191,0;-1.8457,9.1371,0;-4.0776,8.9997,0;-3.2123,9.501,0;-3.8956,9.683,0;3.3446,4.3639,0;2.8432,5.2292,0;-6.718,4.5806,0;-7.2193,5.4459,0;-5.4903,7.4485,0;-4.989,6.5833,0;2.88,.7001,0;3.7466,1.1992,0;2.4793,3.8626,0;1.978,4.7279,0;-.0251,6.7248,0;.4763,5.8596,0;1.614,3.3613,0;-.2032,3.5415,0;-.389,5.3582,0;-2.2097,7.7705,0;1.3415,6.3609,0;-.7019,2.6747,0;-3.5763,8.1345,0;4.8267,4.2992,0;5.2586,5.0499,0;-7.8331,4.0119,0;-8.2673,4.7613,0;3.0647,2.249,0;-6.5383,6.7639,0;1.1114,5.0926,0;-3.5068,6.5185,0;-1.936,4.0389,0;-.8917,7.0895,0;5.0619,-.3512,0;

Duplicates DB05645_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05645_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05645_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05645_p0.sdf

Formula	C₃₂H₅₅N₉O₁₀
MW	725.84
InChIKey	ORFLZNAGUTZRLQ-BYSQEHLYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	106
Number_Heavy_Atoms	51
Number_Rings	1
Number_Bonds	106
Rotat_Bonds	29
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	19
HB_Donor	9
HB_Acceptor	10
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-3.37
logP	0.4998
PSA	301.32
MR	186.232
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-506.71757
PM7_Total_Energy_ev	-9306.87038
PM7_Electronic_Energy_ev	-111259.64973
PM7_Dipole_Debye	4.32713
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.31
PM7_LUMO_Energy_ev	0.402
PM7_COSMO_Area_square_ang	663
PM7_COSMO_Volue_cubic_ang	916.36
PM7_Electron_Affinity_ev	-0.402
PM7_Ionization_Energy_ev	9.31
PM7_Energy_Gap_ev	9.712
PM7_Global_Hardness_ev	4.856
PM7_Global_Softness_ev	0.20593080724876442
PM7_Chemical_Potential_ev	-4.454
PM7_Electronigativity_ev	4.454
PM7_Back_Donation_Energy_ev	-1.214
PM7_Electrophilicity_ev	2.042639621087315
OPENEYE_Name	2-[[(2~{S})-1-[(2~{S})-5-amino-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-5-oxo-pentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
SMILES	C(=O)(C1CCCN1C(=O)C(CCC(=O)N)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)CNC(=O)CN)NCC(=O)O
Canonical_SMILES	NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)CCC(=O)N)C(C)C)CC(C)C)C(C)C
InChI	1/C32H55N9O10/c1-16(2)12-20(38-30(49)26(17(3)4)39-24(44)14-35-23(43)13-33)28(47)40-27(18(5)6)31(50)37-19(9-10-22(34)42)32(51)41-11-7-8-21(41)29(48)36-15-25(45)46/h16-21,26-27H,7-15,33H2,1-6H3,(H2,34,42)(H,35,43)(H,36,48)(H,37,50)(H,38,49)(H,39,44)(H,40,47)(H,45,46)/f/h35-40,45H,34H2
InChI_3D	1S/C32H55N9O10/c1-16(2)12-20(38-30(49)26(17(3)4)39-24(44)14-35-23(43)13-33)28(47)40-27(18(5)6)31(50)37-19(9-10-22(34)42)32(51)41-11-7-8-21(41)29(48)36-15-25(45)46/h16-21,26-27H,7-15,33H2,1-6H3,(H2,34,42)(H,35,43)(H,36,48)(H,37,50)(H,38,49)(H,39,44)(H,40,47)(H,45,46)/t19-,20-,21-,26-,27-/m0/s1
AuxInfo	1/1/N:14,15,18,19,16,17,10,11,24,20,12,25,21,22,23,30,32,31,26,28,13,3,4,5,9,29,27,7,1,8,6,2,35,34,37,36,38,41,39,40,33,44,45,46,50,51,48,42,49,47,43/E:(1,2)(3,4)(5,6)(45,46)/F:14,15,18,19,16,17,10,11,24,20,12,25,21,22,23,30,32,31,26,28,13,3,4,5,9,29,27,7,1,8,6,2,35,34,37,36,38,41,39,40,33,44,45,46,51,50,48,42,49,47,43/E:(1,2)(3,4)(5,6)/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s1s11;;;;;;;s3;s4;s5;s9;s20;;s2s24;s6;s7s25;s8;s14s15s25;s16s17s27;s18s19s29;s2s12s13;s3;s21;s1s23;s4s22;s6s26;s5s29;s7s27;s8s28;d1;d2;d3;d4;d5;d6;d7;d8;d9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;s32;s34;s34;s35;s35;s36;s37;s38;s39;s40;s41;s51;/rC:1.8142,1.8173,0;.4981,3.2926,0;3.9592,5.2979,0;-6.1034,5.5146,0;-4.3744,7.5172,0;-.1379,4.6577,0;-1.5049,5.2895,0;-2.141,6.6546,0;3.8124,.0831,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5895,7.6588,0;1.9561,7.2948,0;-2.0021,3.4228,0;-1.634,2.0573,0;-2.2784,8.8864,0;-3.645,9.2504,0;3.0939,4.7966,0;-6.9686,5.0132,0;-5.2396,7.0159,0;3.3133,.9497,0;2.2286,4.2952,0;.2256,6.2922,0;1.3634,3.7939,0;-.6366,3.7909,0;-.6397,5.7909,0;-2.6423,7.5199,0;1.0909,6.7935,0;-1.1353,2.9241,0;-3.1436,8.3851,0;.5008,1.5426,0;4.826,4.7992,0;-7.8339,4.5119,0;2.8142,1.8162,0;-6.1049,6.5146,0;.8621,4.6592,0;-3.5076,7.0185,0;-1.5034,4.2895,0;-1.141,6.6561,0;1.3151,2.6838,0;-.3687,3.7913,0;3.9576,6.2979,0;-5.2366,5.0159,0;-4.3759,8.5172,0;-.6393,5.5229,0;-2.3717,5.7882,0;-2.6397,5.7878,0;3.3115,-.7824,0;4.8124,.082,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;.1569,7.4081,0;1.0222,7.9094,0;.3389,8.0914,0;1.7054,7.7275,0;2.2068,6.8622,0;2.3887,7.5455,0;-1.7527,3.8561,0;-2.2514,2.9894,0;-2.4355,3.6721,0;-2.0674,2.3066,0;-1.8833,1.6239,0;-1.2006,1.8079,0;-2.0277,8.4538,0;-2.529,9.3191,0;-1.8457,9.1371,0;-4.0776,8.9997,0;-3.2123,9.501,0;-3.8956,9.683,0;3.3446,4.3639,0;2.8432,5.2292,0;-6.718,4.5806,0;-7.2193,5.4459,0;-5.4903,7.4485,0;-4.989,6.5833,0;2.88,.7001,0;3.7466,1.1992,0;2.4793,3.8626,0;1.978,4.7279,0;-.0251,6.7248,0;.4763,5.8596,0;1.614,3.3613,0;-.2032,3.5415,0;-.389,5.3582,0;-2.2097,7.7705,0;1.3415,6.3609,0;-.7019,2.6747,0;-3.5763,8.1345,0;4.8267,4.2992,0;5.2586,5.0499,0;-7.8331,4.0119,0;-8.2673,4.7613,0;3.0647,2.249,0;-6.5383,6.7639,0;1.1114,5.0926,0;-3.5068,6.5185,0;-1.936,4.0389,0;-.8917,7.0895,0;5.0619,-.3512,0;
Duplicates	DB05645_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05645_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05645_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05645_p0.sdf