CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104326_p0 (4488)

Formula C₄₇H₅₉N₇O₇

MW 834.03

InChIKey FAIIVIDGNVSFLA-MQKHLMISNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 120

Number_Heavy_Atoms 61

Number_Rings 5

Number_Bonds 124

Rotat_Bonds 27

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 14

HB_Donor 8

HB_Acceptor 7

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 4

XLogP3 0

XLogP 5.36

logP 6.3991

PSA 206.8

MR 234.886

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.89259

PM7_Total_Energy_ev -9940.79903

PM7_Electronic_Energy_ev -128075.17588

PM7_Dipole_Debye 5.24892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.732

PM7_LUMO_Energy_ev -0.368

PM7_COSMO_Area_square_ang 789.87

PM7_COSMO_Volue_cubic_ang 1053.94

PM7_Electron_Affinity_ev 0.368

PM7_Ionization_Energy_ev 8.732

PM7_Energy_Gap_ev 8.364

PM7_Global_Hardness_ev 4.182

PM7_Global_Softness_ev 0.2391200382592061

PM7_Chemical_Potential_ev -4.55

PM7_Electronigativity_ev 4.55

PM7_Back_Donation_Energy_ev -1.0455

PM7_Electrophilicity_ev 2.4751912960306073

OPENEYE_Name (2~{S})-~{N}-[(1~{S},2~{R},3~{R})-4-[[(1~{S})-1-(1~{H}-benzimidazol-2-ylmethylcarbamoyl)-2-methyl-propyl]amino]-1-benzyl-2-hydroxy-3-[(4-methoxyphenyl)methylamino]-4-oxo-butyl]-2-[3-(4-hydroxyphenyl)propanoylamino]-3,3-dimethyl-butanamide

SMILES c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCc2nc3ccccc3[nH]2)C(C)C)NCc4ccc(cc4)OC)O)NC(=O)C(C(C)(C)C)NC(=O)CCc5ccc(cc5)O

Canonical_SMILES COc1ccc(cc1)CN[C@H]([C@@H]([C@@H](NC(=O)[C@H](C(C)(C)C)NC(=O)CCc1ccc(cc1)O)Cc1ccccc1)O)C(=O)N[C@H](C(=O)NCc1nc2c([nH]1)cccc2)C(C)C

InChI 1/C47H59N7O7/c1-29(2)40(44(58)49-28-38-50-35-14-10-11-15-36(35)51-38)54-45(59)41(48-27-32-18-23-34(61-6)24-19-32)42(57)37(26-31-12-8-7-9-13-31)52-46(60)43(47(3,4)5)53-39(56)25-20-30-16-21-33(55)22-17-30/h7-19,21-24,29,37,40-43,48,55,57H,20,25-28H2,1-6H3,(H,49,58)(H,50,51)(H,52,60)(H,53,56)(H,54,59)/f/h49-50,52-54H

InChI_3D 1S/C47H59N7O7/c1-29(2)40(44(58)49-28-38-50-35-14-10-11-15-36(35)51-38)54-45(59)41(48-27-32-18-23-34(61-6)24-19-32)42(57)37(26-31-12-8-7-9-13-31)52-46(60)43(47(3,4)5)53-39(56)25-20-30-16-21-33(55)22-17-30/h7-19,21-24,29,37,40-43,48,55,57H,20,25-28H2,1-6H3,(H,49,58)(H,50,51)(H,52,60)(H,53,56)(H,54,59)/t37-,40-,41+,42+,43+/m0/s1

AuxInfo 1/1/N:30,31,32,33,34,35,1,2,3,4,5,6,7,12,13,8,9,10,11,36,14,15,16,17,40,37,38,39,44,19,18,20,23,24,21,22,45,25,26,41,42,46,43,27,28,29,47,54,50,48,49,53,51,52,59,55,60,56,57,58,61/E:(1,2)(3,4,5)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)(23,24)(35,36)(50,51)/F:30,31,32,33,34,35,1,2,3,5,4,6,7,13,12,8,9,10,11,36,14,15,16,17,40,37,38,39,44,19,18,20,23,24,22,21,45,25,26,41,42,46,43,27,28,29,47,54,50,49,48,53,51,52,59,55,60,56,57,58,61/E:(1,2)(3,4,5)(8,9)(12,13)(16,17)(18,19)(21,22)(23,24)/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;;;s4;s5;d8;s9;d10;s11;d6s7;s8d9;s10d11;d12;d13s21;s14d15;s16d17;;;;;;;;;;;;s19;s18;s20;s25;s26s36;s27;s28;s29;s30s31s41;s37;s42s45;s32s33s34s43;s21d25;s22s25;s27s39;s26s43;s28s41;s29s45;s38s42;d26;d27;d28;d29;s23;s46;s24s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s45;s46;s49;s50;s51;s52;s53;s54;s59;s60;/rC:3.6411,5.8682,0;4.1387,5.0008,0;4.1386,6.7358,0;;0,1.0058,0;5.1439,5.0008,0;5.1438,6.7358,0;8.0146,12.6972,0;9.5172,11.8298,0;11.5317,4.3623,0;10.6643,2.8596,0;.868,-.4979,0;.868,1.5137,0;8.5172,13.5678,0;10.0198,12.7003,0;12.4023,3.8597,0;11.5349,2.3571,0;5.6515,5.8684,0;8.5172,11.8326,0;10.6672,3.8597,0;1.736,-.0013,0;1.736,1.0058,0;9.5223,13.5737,0;12.4083,2.8546,0;3.2858,.5022,0;7.0173,9.2345,0;5.7857,1.3684,0;7.6517,2.8685,0;8.5175,7.3685,0;7.7858,.3685,0;8.7857,1.3685,0;10.5174,8.3686,0;9.5173,9.3686,0;9.5175,7.3686,0;14.1403,2.8547,0;8.0172,10.9666,0;6.6515,5.8684,0;9.1516,4.7346,0;4.2858,.5023,0;7.5173,10.1005,0;6.7857,1.3684,0;7.6516,3.8685,0;8.5174,8.3685,0;7.7857,1.3685,0;7.6515,5.8685,0;7.6516,4.8685,0;9.5174,8.3686,0;2.6938,-.3126,0;2.6938,1.3168,0;5.2858,.5023,0;7.5174,8.3685,0;6.7857,2.3684,0;7.6515,6.8685,0;8.6516,3.8685,0;6.0173,9.2344,0;5.2857,2.2344,0;8.5177,2.3685,0;9.3835,6.8686,0;10.0222,14.4398,0;6.6516,4.8684,0;13.2743,2.3546,0;3.1411,5.8682,0;3.8881,4.5681,0;3.8879,7.1684,0;-.4327,-.2506,0;-.4337,1.2545,0;5.3926,4.5671,0;5.3925,7.1696,0;7.5146,12.6964,0;9.7666,11.3964,0;11.531,4.8623,0;10.231,2.6103,0;.8677,-.9979,0;.868,2.0137,0;8.2659,14,0;10.5198,12.6989,0;12.8346,4.111,0;11.5334,1.8571,0;7.2858,.3685,0;8.2858,.3685,0;7.7858,-.1315,0;8.7858,.8685,0;8.7857,1.8685,0;9.2857,1.3686,0;10.5174,8.8686,0;10.5174,7.8686,0;11.0174,8.3687,0;10.0173,9.3686,0;9.0173,9.3686,0;9.5173,9.8686,0;10.0175,7.3686,0;9.0175,7.3686,0;9.5175,6.8686,0;13.8903,3.2877,0;14.3904,2.4217,0;14.5733,3.1047,0;8.4503,10.7166,0;7.5842,11.2165,0;6.6515,5.3684,0;6.6515,6.3684,0;8.7186,4.9846,0;9.4016,5.1676,0;4.2858,1.0023,0;4.2858,.0023,0;7.0843,10.3505,0;7.9503,9.8505,0;6.7858,.8684,0;7.1516,3.8684,0;8.5174,8.8685,0;7.7857,1.8685,0;8.1515,5.8685,0;8.1516,4.8685,0;2.8483,1.7923,0;5.5358,.0693,0;7.2674,7.9354,0;6.3527,2.6184,0;7.2184,7.1185,0;8.9017,3.4355,0;9.7722,14.8728,0;6.4016,4.4354,0;

Duplicates CHEMBL104326_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104326_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104326_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104326_p0.sdf

Formula	C₄₇H₅₉N₇O₇
MW	834.03
InChIKey	FAIIVIDGNVSFLA-MQKHLMISNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	120
Number_Heavy_Atoms	61
Number_Rings	5
Number_Bonds	124
Rotat_Bonds	27
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	14
HB_Donor	8
HB_Acceptor	7
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	4
XLogP3	0
XLogP	5.36
logP	6.3991
PSA	206.8
MR	234.886
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.89259
PM7_Total_Energy_ev	-9940.79903
PM7_Electronic_Energy_ev	-128075.17588
PM7_Dipole_Debye	5.24892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.732
PM7_LUMO_Energy_ev	-0.368
PM7_COSMO_Area_square_ang	789.87
PM7_COSMO_Volue_cubic_ang	1053.94
PM7_Electron_Affinity_ev	0.368
PM7_Ionization_Energy_ev	8.732
PM7_Energy_Gap_ev	8.364
PM7_Global_Hardness_ev	4.182
PM7_Global_Softness_ev	0.2391200382592061
PM7_Chemical_Potential_ev	-4.55
PM7_Electronigativity_ev	4.55
PM7_Back_Donation_Energy_ev	-1.0455
PM7_Electrophilicity_ev	2.4751912960306073
OPENEYE_Name	(2~{S})-~{N}-[(1~{S},2~{R},3~{R})-4-[[(1~{S})-1-(1~{H}-benzimidazol-2-ylmethylcarbamoyl)-2-methyl-propyl]amino]-1-benzyl-2-hydroxy-3-[(4-methoxyphenyl)methylamino]-4-oxo-butyl]-2-[3-(4-hydroxyphenyl)propanoylamino]-3,3-dimethyl-butanamide
SMILES	c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCc2nc3ccccc3[nH]2)C(C)C)NCc4ccc(cc4)OC)O)NC(=O)C(C(C)(C)C)NC(=O)CCc5ccc(cc5)O
Canonical_SMILES	COc1ccc(cc1)CN[C@H]([C@@H]([C@@H](NC(=O)[C@H](C(C)(C)C)NC(=O)CCc1ccc(cc1)O)Cc1ccccc1)O)C(=O)N[C@H](C(=O)NCc1nc2c([nH]1)cccc2)C(C)C
InChI	1/C47H59N7O7/c1-29(2)40(44(58)49-28-38-50-35-14-10-11-15-36(35)51-38)54-45(59)41(48-27-32-18-23-34(61-6)24-19-32)42(57)37(26-31-12-8-7-9-13-31)52-46(60)43(47(3,4)5)53-39(56)25-20-30-16-21-33(55)22-17-30/h7-19,21-24,29,37,40-43,48,55,57H,20,25-28H2,1-6H3,(H,49,58)(H,50,51)(H,52,60)(H,53,56)(H,54,59)/f/h49-50,52-54H
InChI_3D	1S/C47H59N7O7/c1-29(2)40(44(58)49-28-38-50-35-14-10-11-15-36(35)51-38)54-45(59)41(48-27-32-18-23-34(61-6)24-19-32)42(57)37(26-31-12-8-7-9-13-31)52-46(60)43(47(3,4)5)53-39(56)25-20-30-16-21-33(55)22-17-30/h7-19,21-24,29,37,40-43,48,55,57H,20,25-28H2,1-6H3,(H,49,58)(H,50,51)(H,52,60)(H,53,56)(H,54,59)/t37-,40-,41+,42+,43+/m0/s1
AuxInfo	1/1/N:30,31,32,33,34,35,1,2,3,4,5,6,7,12,13,8,9,10,11,36,14,15,16,17,40,37,38,39,44,19,18,20,23,24,21,22,45,25,26,41,42,46,43,27,28,29,47,54,50,48,49,53,51,52,59,55,60,56,57,58,61/E:(1,2)(3,4,5)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)(23,24)(35,36)(50,51)/F:30,31,32,33,34,35,1,2,3,5,4,6,7,13,12,8,9,10,11,36,14,15,16,17,40,37,38,39,44,19,18,20,23,24,22,21,45,25,26,41,42,46,43,27,28,29,47,54,50,49,48,53,51,52,59,55,60,56,57,58,61/E:(1,2)(3,4,5)(8,9)(12,13)(16,17)(18,19)(21,22)(23,24)/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;;;s4;s5;d8;s9;d10;s11;d6s7;s8d9;s10d11;d12;d13s21;s14d15;s16d17;;;;;;;;;;;;s19;s18;s20;s25;s26s36;s27;s28;s29;s30s31s41;s37;s42s45;s32s33s34s43;s21d25;s22s25;s27s39;s26s43;s28s41;s29s45;s38s42;d26;d27;d28;d29;s23;s46;s24s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s45;s46;s49;s50;s51;s52;s53;s54;s59;s60;/rC:3.6411,5.8682,0;4.1387,5.0008,0;4.1386,6.7358,0;;0,1.0058,0;5.1439,5.0008,0;5.1438,6.7358,0;8.0146,12.6972,0;9.5172,11.8298,0;11.5317,4.3623,0;10.6643,2.8596,0;.868,-.4979,0;.868,1.5137,0;8.5172,13.5678,0;10.0198,12.7003,0;12.4023,3.8597,0;11.5349,2.3571,0;5.6515,5.8684,0;8.5172,11.8326,0;10.6672,3.8597,0;1.736,-.0013,0;1.736,1.0058,0;9.5223,13.5737,0;12.4083,2.8546,0;3.2858,.5022,0;7.0173,9.2345,0;5.7857,1.3684,0;7.6517,2.8685,0;8.5175,7.3685,0;7.7858,.3685,0;8.7857,1.3685,0;10.5174,8.3686,0;9.5173,9.3686,0;9.5175,7.3686,0;14.1403,2.8547,0;8.0172,10.9666,0;6.6515,5.8684,0;9.1516,4.7346,0;4.2858,.5023,0;7.5173,10.1005,0;6.7857,1.3684,0;7.6516,3.8685,0;8.5174,8.3685,0;7.7857,1.3685,0;7.6515,5.8685,0;7.6516,4.8685,0;9.5174,8.3686,0;2.6938,-.3126,0;2.6938,1.3168,0;5.2858,.5023,0;7.5174,8.3685,0;6.7857,2.3684,0;7.6515,6.8685,0;8.6516,3.8685,0;6.0173,9.2344,0;5.2857,2.2344,0;8.5177,2.3685,0;9.3835,6.8686,0;10.0222,14.4398,0;6.6516,4.8684,0;13.2743,2.3546,0;3.1411,5.8682,0;3.8881,4.5681,0;3.8879,7.1684,0;-.4327,-.2506,0;-.4337,1.2545,0;5.3926,4.5671,0;5.3925,7.1696,0;7.5146,12.6964,0;9.7666,11.3964,0;11.531,4.8623,0;10.231,2.6103,0;.8677,-.9979,0;.868,2.0137,0;8.2659,14,0;10.5198,12.6989,0;12.8346,4.111,0;11.5334,1.8571,0;7.2858,.3685,0;8.2858,.3685,0;7.7858,-.1315,0;8.7858,.8685,0;8.7857,1.8685,0;9.2857,1.3686,0;10.5174,8.8686,0;10.5174,7.8686,0;11.0174,8.3687,0;10.0173,9.3686,0;9.0173,9.3686,0;9.5173,9.8686,0;10.0175,7.3686,0;9.0175,7.3686,0;9.5175,6.8686,0;13.8903,3.2877,0;14.3904,2.4217,0;14.5733,3.1047,0;8.4503,10.7166,0;7.5842,11.2165,0;6.6515,5.3684,0;6.6515,6.3684,0;8.7186,4.9846,0;9.4016,5.1676,0;4.2858,1.0023,0;4.2858,.0023,0;7.0843,10.3505,0;7.9503,9.8505,0;6.7858,.8684,0;7.1516,3.8684,0;8.5174,8.8685,0;7.7857,1.8685,0;8.1515,5.8685,0;8.1516,4.8685,0;2.8483,1.7923,0;5.5358,.0693,0;7.2674,7.9354,0;6.3527,2.6184,0;7.2184,7.1185,0;8.9017,3.4355,0;9.7722,14.8728,0;6.4016,4.4354,0;
Duplicates	CHEMBL104326_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104326_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104326_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104326_p0.sdf