CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185896_s0_p0 (2527714)

Formula C₄₀H₅₂N₁₀O₈

MW 800.91

InChIKey NBYLFTMZRDHRIF-XXTIROTJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 110

Number_Heavy_Atoms 58

Number_Rings 4

Number_Bonds 113

Rotat_Bonds 28

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 18

HB_Donor 10

HB_Acceptor 8

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -2.39

logP 2.8562

PSA 308.18

MR 216.993

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -282.46768

PM7_Total_Energy_ev -9841.23645

PM7_Electronic_Energy_ev -122984.01462

PM7_Dipole_Debye 2.30264

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.087

PM7_LUMO_Energy_ev -0.33

PM7_COSMO_Area_square_ang 695.78

PM7_COSMO_Volue_cubic_ang 997.87

PM7_Electron_Affinity_ev 0.33

PM7_Ionization_Energy_ev 9.087

PM7_Energy_Gap_ev 8.757

PM7_Global_Hardness_ev 4.3785

PM7_Global_Softness_ev 0.2283887175973507

PM7_Chemical_Potential_ev -4.7085

PM7_Electronigativity_ev 4.7085

PM7_Back_Donation_Energy_ev -1.094625

PM7_Electrophilicity_ev 2.531685765673176

OPENEYE_Name (2~{S})-1-[(2~{S})-2-[[2-[[(2~{S})-2-[[(2~{R})-2-[[(2~{S})-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-phenyl-propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide

SMILES c1ccc(cc1)CC(C(=O)NCC(=O)NC(C(=O)N2CCCC2C(=O)N)Cc3ccc(cc3)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc4ccc(cc4)O)N

Canonical_SMILES NC(=N)NCCC[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N)Cc1ccc(cc1)O)Cc1ccccc1)NC(=O)[C@H](Cc1ccc(cc1)O)N

InChI 1/C40H52N10O8/c41-29(20-25-10-14-27(51)15-11-25)36(55)48-30(8-4-18-45-40(43)44)38(57)49-31(21-24-6-2-1-3-7-24)37(56)46-23-34(53)47-32(22-26-12-16-28(52)17-13-26)39(58)50-19-5-9-33(50)35(42)54/h1-3,6-7,10-17,29-33,51-52H,4-5,8-9,18-23,41H2,(H2,42,54)(H,46,56)(H,47,53)(H,48,55)(H,49,57)(H4,43,44,45)/f/h43,45-49H,42,44H2

InChI_3D 1S/C40H52N10O8/c41-29(20-25-10-14-27(51)15-11-25)36(55)48-30(8-4-18-45-40(43)44)38(57)49-31(21-24-6-2-1-3-7-24)37(56)46-23-34(53)47-32(22-26-12-16-28(52)17-13-26)39(58)50-19-5-9-33(50)35(42)54/h1-3,6-7,10-17,29-33,51-52H,4-5,8-9,18-23,41H2,(H2,42,54)(H,46,56)(H,47,53)(H,48,55)(H,49,57)(H4,43,44,45)/t29-,30+,31-,32-,33-/m0/s1

AuxInfo 1/1/N:1,2,3,34,26,4,5,35,27,8,9,6,7,12,13,10,11,36,28,32,31,30,33,14,16,15,18,17,39,40,38,37,29,21,19,23,22,24,20,25,45,43,41,44,50,46,47,49,48,42,58,57,53,51,55,54,56,52/E:(2,3)(6,7)(10,11)(12,13)(14,15)(16,17)(43,44)/F:m/E:(2,3)(6,7)(10,11)(12,13)(14,15)(16,17)/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;d4s5;s6d7;s8d9;s10d11;s12d13;;;;;;;;;s26;s26;s19s27;s15;s14;s16;s21;;s34;s34;s20s30;s22s31;s23s32;s24s35;w25;s20s28s29;s19;s25;s39;s22s33;s21s37;s24s38;s23s40;s25s36;d19;d20;d21;d22;d23;d24;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s26;s26;s27;s27;s28;s28;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s43;s43;s44;s44;s45;s45;s46;s47;s48;s49;s50;s57;s58;/rC:-4.638,1.2937,0;-3.638,1.2923,0;-5.1418,2.1575,0;-3.1367,2.1636,0;-4.6406,3.0288,0;3.0906,5.0466,0;3.9604,3.5454,0;-9.5695,7.7567,0;-8.7043,9.2606,0;3.9604,5.5505,0;4.8302,4.0493,0;-10.4408,8.258,0;-9.5756,9.7619,0;-3.6355,3.0363,0;3.0951,4.0466,0;-8.7056,8.2606,0;4.8346,5.0544,0;-10.4482,9.2631,0;2.9108,.2372,0;.4993,2.5426,0;-.1368,3.9077,0;-2.1394,5.6366,0;-6.1053,6.7646,0;-3.5064,6.2685,0;-1.3785,10.2359,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2298,3.5452,0;-3.1368,3.9031,0;-7.8388,7.7619,0;-.6381,4.7729,0;-3.3759,8.5008,0;-3.8745,7.634,0;-2.8772,9.3676,0;1.3645,3.0439,0;-2.6381,4.7699,0;-6.9721,7.2632,0;-4.3732,6.7672,0;-.8798,11.1027,0;.5008,1.5426,0;3.7208,.8236,0;-.8772,9.3706,0;-7.4707,6.3964,0;-1.1394,5.6382,0;.8632,3.9092,0;-3.5049,5.2685,0;-5.24,7.2659,0;-2.3785,10.2344,0;3.0136,-.7575,0;-.3675,3.0413,0;-.6355,3.0409,0;-2.6408,6.5019,0;-6.1037,5.7646,0;-2.6412,6.7699,0;5.6998,5.5558,0;-11.315,9.7618,0;-4.8873,.8603,0;-3.3879,.8593,0;-5.6418,2.156,0;-2.6367,2.1629,0;-4.8925,3.4607,0;2.6569,5.2953,0;3.9605,3.0454,0;-9.568,7.2567,0;-8.2713,9.5106,0;3.9581,6.0505,0;5.2628,3.7987,0;-10.8726,8.0061,0;-9.5748,10.2619,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;2.4805,3.1126,0;1.9791,3.9779,0;-2.7034,3.6537,0;-3.5702,4.1524,0;-7.5895,8.1953,0;-8.0882,7.3285,0;-1.0707,4.5223,0;-.2055,5.0236,0;-2.9425,8.2514,0;-3.8093,8.7501,0;-3.4411,7.3847,0;-4.3079,7.8833,0;-2.4438,9.1182,0;-3.3106,9.6169,0;1.6152,2.6113,0;-2.2047,4.5205,0;-6.7227,7.6966,0;-4.6226,6.3338,0;-1.1305,11.5353,0;3.6694,1.321,0;4.1772,.6194,0;-.3772,9.3714,0;-1.1265,8.9372,0;-7.2201,5.9638,0;-7.9707,6.3957,0;-.8901,6.0716,0;1.1125,4.3426,0;-3.9375,5.0179,0;-5.2408,7.7659,0;-2.6292,10.667,0;5.6991,6.0558,0;-11.7476,9.5111,0;

Duplicates CHEMBL5185896_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185896_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185896_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185896_s0_p0.sdf

Formula	C₄₀H₅₂N₁₀O₈
MW	800.91
InChIKey	NBYLFTMZRDHRIF-XXTIROTJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	110
Number_Heavy_Atoms	58
Number_Rings	4
Number_Bonds	113
Rotat_Bonds	28
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	18
HB_Donor	10
HB_Acceptor	8
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-2.39
logP	2.8562
PSA	308.18
MR	216.993
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-282.46768
PM7_Total_Energy_ev	-9841.23645
PM7_Electronic_Energy_ev	-122984.01462
PM7_Dipole_Debye	2.30264
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.087
PM7_LUMO_Energy_ev	-0.33
PM7_COSMO_Area_square_ang	695.78
PM7_COSMO_Volue_cubic_ang	997.87
PM7_Electron_Affinity_ev	0.33
PM7_Ionization_Energy_ev	9.087
PM7_Energy_Gap_ev	8.757
PM7_Global_Hardness_ev	4.3785
PM7_Global_Softness_ev	0.2283887175973507
PM7_Chemical_Potential_ev	-4.7085
PM7_Electronigativity_ev	4.7085
PM7_Back_Donation_Energy_ev	-1.094625
PM7_Electrophilicity_ev	2.531685765673176
OPENEYE_Name	(2~{S})-1-[(2~{S})-2-[[2-[[(2~{S})-2-[[(2~{R})-2-[[(2~{S})-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-phenyl-propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide
SMILES	c1ccc(cc1)CC(C(=O)NCC(=O)NC(C(=O)N2CCCC2C(=O)N)Cc3ccc(cc3)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc4ccc(cc4)O)N
Canonical_SMILES	NC(=N)NCCC[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N)Cc1ccc(cc1)O)Cc1ccccc1)NC(=O)[C@H](Cc1ccc(cc1)O)N
InChI	1/C40H52N10O8/c41-29(20-25-10-14-27(51)15-11-25)36(55)48-30(8-4-18-45-40(43)44)38(57)49-31(21-24-6-2-1-3-7-24)37(56)46-23-34(53)47-32(22-26-12-16-28(52)17-13-26)39(58)50-19-5-9-33(50)35(42)54/h1-3,6-7,10-17,29-33,51-52H,4-5,8-9,18-23,41H2,(H2,42,54)(H,46,56)(H,47,53)(H,48,55)(H,49,57)(H4,43,44,45)/f/h43,45-49H,42,44H2
InChI_3D	1S/C40H52N10O8/c41-29(20-25-10-14-27(51)15-11-25)36(55)48-30(8-4-18-45-40(43)44)38(57)49-31(21-24-6-2-1-3-7-24)37(56)46-23-34(53)47-32(22-26-12-16-28(52)17-13-26)39(58)50-19-5-9-33(50)35(42)54/h1-3,6-7,10-17,29-33,51-52H,4-5,8-9,18-23,41H2,(H2,42,54)(H,46,56)(H,47,53)(H,48,55)(H,49,57)(H4,43,44,45)/t29-,30+,31-,32-,33-/m0/s1
AuxInfo	1/1/N:1,2,3,34,26,4,5,35,27,8,9,6,7,12,13,10,11,36,28,32,31,30,33,14,16,15,18,17,39,40,38,37,29,21,19,23,22,24,20,25,45,43,41,44,50,46,47,49,48,42,58,57,53,51,55,54,56,52/E:(2,3)(6,7)(10,11)(12,13)(14,15)(16,17)(43,44)/F:m/E:(2,3)(6,7)(10,11)(12,13)(14,15)(16,17)/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;d4s5;s6d7;s8d9;s10d11;s12d13;;;;;;;;;s26;s26;s19s27;s15;s14;s16;s21;;s34;s34;s20s30;s22s31;s23s32;s24s35;w25;s20s28s29;s19;s25;s39;s22s33;s21s37;s24s38;s23s40;s25s36;d19;d20;d21;d22;d23;d24;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s26;s26;s27;s27;s28;s28;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s43;s43;s44;s44;s45;s45;s46;s47;s48;s49;s50;s57;s58;/rC:-4.638,1.2937,0;-3.638,1.2923,0;-5.1418,2.1575,0;-3.1367,2.1636,0;-4.6406,3.0288,0;3.0906,5.0466,0;3.9604,3.5454,0;-9.5695,7.7567,0;-8.7043,9.2606,0;3.9604,5.5505,0;4.8302,4.0493,0;-10.4408,8.258,0;-9.5756,9.7619,0;-3.6355,3.0363,0;3.0951,4.0466,0;-8.7056,8.2606,0;4.8346,5.0544,0;-10.4482,9.2631,0;2.9108,.2372,0;.4993,2.5426,0;-.1368,3.9077,0;-2.1394,5.6366,0;-6.1053,6.7646,0;-3.5064,6.2685,0;-1.3785,10.2359,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2298,3.5452,0;-3.1368,3.9031,0;-7.8388,7.7619,0;-.6381,4.7729,0;-3.3759,8.5008,0;-3.8745,7.634,0;-2.8772,9.3676,0;1.3645,3.0439,0;-2.6381,4.7699,0;-6.9721,7.2632,0;-4.3732,6.7672,0;-.8798,11.1027,0;.5008,1.5426,0;3.7208,.8236,0;-.8772,9.3706,0;-7.4707,6.3964,0;-1.1394,5.6382,0;.8632,3.9092,0;-3.5049,5.2685,0;-5.24,7.2659,0;-2.3785,10.2344,0;3.0136,-.7575,0;-.3675,3.0413,0;-.6355,3.0409,0;-2.6408,6.5019,0;-6.1037,5.7646,0;-2.6412,6.7699,0;5.6998,5.5558,0;-11.315,9.7618,0;-4.8873,.8603,0;-3.3879,.8593,0;-5.6418,2.156,0;-2.6367,2.1629,0;-4.8925,3.4607,0;2.6569,5.2953,0;3.9605,3.0454,0;-9.568,7.2567,0;-8.2713,9.5106,0;3.9581,6.0505,0;5.2628,3.7987,0;-10.8726,8.0061,0;-9.5748,10.2619,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;2.4805,3.1126,0;1.9791,3.9779,0;-2.7034,3.6537,0;-3.5702,4.1524,0;-7.5895,8.1953,0;-8.0882,7.3285,0;-1.0707,4.5223,0;-.2055,5.0236,0;-2.9425,8.2514,0;-3.8093,8.7501,0;-3.4411,7.3847,0;-4.3079,7.8833,0;-2.4438,9.1182,0;-3.3106,9.6169,0;1.6152,2.6113,0;-2.2047,4.5205,0;-6.7227,7.6966,0;-4.6226,6.3338,0;-1.1305,11.5353,0;3.6694,1.321,0;4.1772,.6194,0;-.3772,9.3714,0;-1.1265,8.9372,0;-7.2201,5.9638,0;-7.9707,6.3957,0;-.8901,6.0716,0;1.1125,4.3426,0;-3.9375,5.0179,0;-5.2408,7.7659,0;-2.6292,10.667,0;5.6991,6.0558,0;-11.7476,9.5111,0;
Duplicates	CHEMBL5185896_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185896_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185896_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185896_s0_p0.sdf