CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104326_p7 (4489)

Formula C₄₇H₆₀N₇O₇

MW 835.03

InChIKey FAIIVIDGNVSFLA-DMYIFRNRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 121

Number_Heavy_Atoms 61

Number_Rings 5

Number_Bonds 125

Rotat_Bonds 27

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 14

HB_Donor 8

HB_Acceptor 7

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 4

XLogP3 0

XLogP 5.36

logP 4.982

PSA 211.38

MR 236.144

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.42641

PM7_Total_Energy_ev -9948.40089

PM7_Electronic_Energy_ev -131944.21826

PM7_Dipole_Debye 9.74297

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.52

PM7_LUMO_Energy_ev -3.176

PM7_COSMO_Area_square_ang 764.29

PM7_COSMO_Volue_cubic_ang 1060.44

PM7_Electron_Affinity_ev 3.176

PM7_Ionization_Energy_ev 10.52

PM7_Energy_Gap_ev 7.344

PM7_Global_Hardness_ev 3.672

PM7_Global_Softness_ev 0.27233115468409586

PM7_Chemical_Potential_ev -6.848

PM7_Electronigativity_ev 6.848

PM7_Back_Donation_Energy_ev -0.918

PM7_Electrophilicity_ev 6.3854989106753814

OPENEYE_Name [(1~{R},2~{R},3~{S})-1-[[(1~{S})-1-(1~{H}-benzimidazol-2-ylmethylcarbamoyl)-2-methyl-propyl]carbamoyl]-2-hydroxy-3-[[(2~{S})-2-[3-(4-hydroxyphenyl)propanoylamino]-3,3-dimethyl-butanoyl]amino]-4-phenyl-butyl]-[(4-methoxyphenyl)methyl]ammonium

SMILES c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCc2nc3ccccc3[nH]2)C(C)C)[NH2+]Cc4ccc(cc4)OC)O)NC(=O)C(C(C)(C)C)NC(=O)CCc5ccc(cc5)O

Canonical_SMILES COc1ccc(cc1)C[NH2+][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)/p+1/fC47H60N7O7/h48-50,52-54H/q+1

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)/p+1/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:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s54;/rC:1.6412,3.8681,0;2.1387,4.7357,0;2.1388,3.0007,0;;0,1.0058,0;3.1439,4.7357,0;3.144,3.0007,0;8.1498,9.732,0;9.8848,9.7321,0;11.1492,3.0012,0;11.1491,4.7362,0;.868,-.4979,0;.868,1.5137,0;8.1498,10.7372,0;9.8848,10.7373,0;12.1544,3.0012,0;12.1543,4.7362,0;3.6516,3.8682,0;9.0173,9.2346,0;10.6516,3.8687,0;1.736,-.0013,0;1.736,1.0058,0;9.0172,11.245,0;12.662,3.8688,0;3.2858,.5022,0;8.0175,7.2345,0;5.7857,1.3684,0;7.6517,2.8685,0;6.5176,5.3684,0;7.7858,.3685,0;8.7857,1.3685,0;6.5174,8.3684,0;7.5175,7.3685,0;5.5175,7.3684,0;14.1621,3.0028,0;9.0174,8.2346,0;4.6516,3.8683,0;9.6516,3.8686,0;4.2858,.5023,0;9.0175,7.2346,0;6.7857,1.3684,0;7.6516,3.8685,0;6.5175,6.3684,0;7.7857,1.3685,0;5.6516,3.8684,0;6.6516,3.8684,0;6.5175,7.3684,0;2.6938,-.3126,0;2.6938,1.3168,0;5.2858,.5023,0;7.5175,6.3685,0;6.7857,2.3684,0;5.6516,4.8684,0;8.6516,3.8685,0;7.5174,8.1005,0;5.2857,2.2344,0;8.5177,2.3685,0;7.3836,4.8685,0;9.0172,12.245,0;6.6517,2.8684,0;13.662,3.8688,0;1.1412,3.8681,0;1.888,5.1683,0;1.8882,2.568,0;-.4327,-.2506,0;-.4337,1.2545,0;3.3926,5.1695,0;3.3927,2.567,0;7.7172,9.4814,0;10.3175,9.4815,0;10.8986,2.5685,0;10.8984,5.1688,0;.8677,-.9979,0;.868,2.0137,0;7.716,10.9859,0;10.3185,10.9861,0;12.4031,2.5675,0;12.403,5.17,0;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;6.0174,8.3684,0;7.0174,8.3684,0;6.5174,8.8684,0;7.5174,7.8685,0;7.5175,6.8685,0;8.0175,7.3685,0;5.5175,6.8684,0;5.5174,7.8684,0;5.0175,7.3683,0;13.7291,2.7528,0;14.5951,3.2529,0;14.4121,2.5698,0;9.5174,8.2346,0;8.5174,8.2346,0;4.6516,4.3683,0;4.6517,3.3683,0;9.6516,4.3686,0;9.6517,3.3686,0;4.2858,1.0023,0;4.2858,.0023,0;9.5175,7.2346,0;9.0175,6.7346,0;6.7858,.8684,0;7.6516,4.3685,0;6.0175,6.3684,0;7.7857,1.8685,0;5.6517,3.3684,0;6.6516,4.3684,0;2.8483,1.7923,0;5.5358,.0693,0;7.7675,5.9355,0;6.3527,2.6184,0;5.2185,5.1183,0;8.6517,3.3685,0;8.5841,12.495,0;6.2187,2.6184,0;8.6516,4.3685,0;

Duplicates CHEMBL104326_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104326_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104326_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104326_p7.sdf

Formula	C₄₇H₆₀N₇O₇
MW	835.03
InChIKey	FAIIVIDGNVSFLA-DMYIFRNRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	121
Number_Heavy_Atoms	61
Number_Rings	5
Number_Bonds	125
Rotat_Bonds	27
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	14
HB_Donor	8
HB_Acceptor	7
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	4
XLogP3	0
XLogP	5.36
logP	4.982
PSA	211.38
MR	236.144
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.42641
PM7_Total_Energy_ev	-9948.40089
PM7_Electronic_Energy_ev	-131944.21826
PM7_Dipole_Debye	9.74297
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.52
PM7_LUMO_Energy_ev	-3.176
PM7_COSMO_Area_square_ang	764.29
PM7_COSMO_Volue_cubic_ang	1060.44
PM7_Electron_Affinity_ev	3.176
PM7_Ionization_Energy_ev	10.52
PM7_Energy_Gap_ev	7.344
PM7_Global_Hardness_ev	3.672
PM7_Global_Softness_ev	0.27233115468409586
PM7_Chemical_Potential_ev	-6.848
PM7_Electronigativity_ev	6.848
PM7_Back_Donation_Energy_ev	-0.918
PM7_Electrophilicity_ev	6.3854989106753814
OPENEYE_Name	[(1~{R},2~{R},3~{S})-1-[[(1~{S})-1-(1~{H}-benzimidazol-2-ylmethylcarbamoyl)-2-methyl-propyl]carbamoyl]-2-hydroxy-3-[[(2~{S})-2-[3-(4-hydroxyphenyl)propanoylamino]-3,3-dimethyl-butanoyl]amino]-4-phenyl-butyl]-[(4-methoxyphenyl)methyl]ammonium
SMILES	c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCc2nc3ccccc3[nH]2)C(C)C)[NH2+]Cc4ccc(cc4)OC)O)NC(=O)C(C(C)(C)C)NC(=O)CCc5ccc(cc5)O
Canonical_SMILES	COc1ccc(cc1)C[NH2+][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)/p+1/fC47H60N7O7/h48-50,52-54H/q+1
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)/p+1/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:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s54;/rC:1.6412,3.8681,0;2.1387,4.7357,0;2.1388,3.0007,0;;0,1.0058,0;3.1439,4.7357,0;3.144,3.0007,0;8.1498,9.732,0;9.8848,9.7321,0;11.1492,3.0012,0;11.1491,4.7362,0;.868,-.4979,0;.868,1.5137,0;8.1498,10.7372,0;9.8848,10.7373,0;12.1544,3.0012,0;12.1543,4.7362,0;3.6516,3.8682,0;9.0173,9.2346,0;10.6516,3.8687,0;1.736,-.0013,0;1.736,1.0058,0;9.0172,11.245,0;12.662,3.8688,0;3.2858,.5022,0;8.0175,7.2345,0;5.7857,1.3684,0;7.6517,2.8685,0;6.5176,5.3684,0;7.7858,.3685,0;8.7857,1.3685,0;6.5174,8.3684,0;7.5175,7.3685,0;5.5175,7.3684,0;14.1621,3.0028,0;9.0174,8.2346,0;4.6516,3.8683,0;9.6516,3.8686,0;4.2858,.5023,0;9.0175,7.2346,0;6.7857,1.3684,0;7.6516,3.8685,0;6.5175,6.3684,0;7.7857,1.3685,0;5.6516,3.8684,0;6.6516,3.8684,0;6.5175,7.3684,0;2.6938,-.3126,0;2.6938,1.3168,0;5.2858,.5023,0;7.5175,6.3685,0;6.7857,2.3684,0;5.6516,4.8684,0;8.6516,3.8685,0;7.5174,8.1005,0;5.2857,2.2344,0;8.5177,2.3685,0;7.3836,4.8685,0;9.0172,12.245,0;6.6517,2.8684,0;13.662,3.8688,0;1.1412,3.8681,0;1.888,5.1683,0;1.8882,2.568,0;-.4327,-.2506,0;-.4337,1.2545,0;3.3926,5.1695,0;3.3927,2.567,0;7.7172,9.4814,0;10.3175,9.4815,0;10.8986,2.5685,0;10.8984,5.1688,0;.8677,-.9979,0;.868,2.0137,0;7.716,10.9859,0;10.3185,10.9861,0;12.4031,2.5675,0;12.403,5.17,0;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;6.0174,8.3684,0;7.0174,8.3684,0;6.5174,8.8684,0;7.5174,7.8685,0;7.5175,6.8685,0;8.0175,7.3685,0;5.5175,6.8684,0;5.5174,7.8684,0;5.0175,7.3683,0;13.7291,2.7528,0;14.5951,3.2529,0;14.4121,2.5698,0;9.5174,8.2346,0;8.5174,8.2346,0;4.6516,4.3683,0;4.6517,3.3683,0;9.6516,4.3686,0;9.6517,3.3686,0;4.2858,1.0023,0;4.2858,.0023,0;9.5175,7.2346,0;9.0175,6.7346,0;6.7858,.8684,0;7.6516,4.3685,0;6.0175,6.3684,0;7.7857,1.8685,0;5.6517,3.3684,0;6.6516,4.3684,0;2.8483,1.7923,0;5.5358,.0693,0;7.7675,5.9355,0;6.3527,2.6184,0;5.2185,5.1183,0;8.6517,3.3685,0;8.5841,12.495,0;6.2187,2.6184,0;8.6516,4.3685,0;
Duplicates	CHEMBL104326_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104326_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104326_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104326_p7.sdf