CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199592_p0_t0 (2542575)

Formula C₄₇H₆₉N₉O₆

MW 856.12

InChIKey JCHRAPWYUDIDKR-UWEIQQEJNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 131

Number_Heavy_Atoms 62

Number_Rings 5

Number_Bonds 135

Rotat_Bonds 26

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 15

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 15

Lipinski_Violations 4

XLogP3 0

XLogP 6.03

logP 7.2172

PSA 220.51

MR 245.626

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -261.74601

PM7_Total_Energy_ev -10155.45325

PM7_Electronic_Energy_ev -130753.98296

PM7_Dipole_Debye 6.74649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.117

PM7_LUMO_Energy_ev -0.69

PM7_COSMO_Area_square_ang 858.68

PM7_COSMO_Volue_cubic_ang 1112.88

PM7_Electron_Affinity_ev 0.69

PM7_Ionization_Energy_ev 9.117

PM7_Energy_Gap_ev 8.427

PM7_Global_Hardness_ev 4.2135

PM7_Global_Softness_ev 0.23733238400379733

PM7_Chemical_Potential_ev -4.9035

PM7_Electronigativity_ev 4.9035

PM7_Back_Donation_Energy_ev -1.053375

PM7_Electrophilicity_ev 2.853246974012104

OPENEYE_Name (2~{S})-1-[(2~{S})-2-acetamido-4-methyl-pentanoyl]-~{N}-[(1~{S})-1-[[(1~{S})-1-(aminomethyl)-2-[[(1~{S})-1-(cyclopentylmethyl)-2-[[(1~{S})-3-methyl-1-(7-phenyl-1~{H}-benzimidazol-2-yl)butyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]pyrrolidine-2-carboxamide

SMILES c1ccc(cc1)c2cccc3c2[nH]c(n3)C(CC(C)C)NC(=O)C(CC4CCCC4)NC(=O)C(CN)NC(=O)C(C(C)C)NC(=O)C5CCCN5C(=O)C(CC(C)C)NC(=O)C

Canonical_SMILES NC[C@@H](C(=O)N[C@H](C(=O)N[C@H](c1[nH]c2c(n1)cccc2c1ccccc1)CC(C)C)CC1CCCC1)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C)CC(C)C

InChI 1/C47H69N9O6/c1-27(2)23-35(42-50-34-20-13-19-33(41(34)54-42)32-17-9-8-10-18-32)51-43(58)36(25-31-15-11-12-16-31)52-44(59)38(26-48)53-46(61)40(29(5)6)55-45(60)39-21-14-22-56(39)47(62)37(24-28(3)4)49-30(7)57/h8-10,13,17-20,27-29,31,35-40H,11-12,14-16,21-26,48H2,1-7H3,(H,49,57)(H,50,54)(H,51,58)(H,52,59)(H,53,61)(H,55,60)/f/h49,51-55H

InChI_3D 1S/C47H69N9O6/c1-27(2)23-35(42-50-34-20-13-19-33(41(34)54-42)32-17-9-8-10-18-32)51-43(58)36(25-31-15-11-12-16-31)52-44(59)38(26-48)53-46(61)40(29(5)6)55-45(60)39-21-14-22-56(39)47(62)37(24-28(3)4)49-30(7)57/h8-10,13,17-20,27-29,31,35-40H,11-12,14-16,21-26,48H2,1-7H3,(H,49,57)(H,50,54)(H,51,58)(H,52,59)(H,53,61)(H,55,60)/t35-,36-,37-,38-,39-,40-/m0/s1

AuxInfo 1/1/N:30,31,32,33,34,35,29,1,2,3,20,21,4,22,24,25,5,6,7,8,23,26,37,38,36,39,45,46,47,16,28,9,10,11,40,42,41,43,27,44,12,13,17,18,14,19,15,51,54,48,53,55,56,49,52,50,59,60,61,57,62,58/E:(1,2)(3,4)(5,6)(9,10)(11,12)(15,16)(17,18)/F:m/E:m/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7s9;d8;d10s11;;;;;;;;;s20;;s22;s20;s21;s22;s14s23;s24s25;s16;;;;;;;s28;;;;s13s37;s15s38;s17s36;s18s39;s19;s30s31s37;s32s33s38;s34s35s44;s11d13;s12s13;s15s26s27;s39;s14s44;s17s40;s16s41;s18s42;s19s43;d14;d15;d16;d17;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s29;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;s41;s42;s43;s44;s45;s46;s47;s49;s51;s51;s52;s53;s54;s55;s56;/rC:.868,4.5241,0;1.7355,4.0266,0;.0005,4.0266,0;;1.7355,3.0214,0;.0005,3.0214,0;0,1.0058,0;.868,-.4979,0;.868,2.5137,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;7.6514,7.8685,0;8.0555,9.8038,0;10.0598,11.5307,0;5.7857,1.3684,0;7.6517,2.8685,0;6.7855,5.3684,0;8.187,-2.19,0;7.4438,-2.8615,0;10.1305,7.1993,0;9.2627,6.6994,0;7.7802,-1.275,0;6.574,-2.3591,0;9.9211,8.177,0;8.5175,7.3685,0;6.7859,-1.3816,0;10.562,12.3955,0;3.2859,-1.4978,0;4.286,-2.4977,0;7.3303,12.5377,0;5.9634,12.1751,0;5.7854,7.3684,0;4.7855,6.3683,0;6.7858,.3684,0;4.2859,-.4977,0;7.6929,11.1707,0;8.6516,3.8685,0;4.2858,.5023,0;8.5577,10.6685,0;6.7857,1.3684,0;7.6516,3.8685,0;6.7855,6.3684,0;4.2859,-1.4977,0;6.8281,11.6729,0;5.7855,6.3684,0;2.6938,-.3126,0;2.6938,1.3168,0;8.9266,8.286,0;9.6516,3.8686,0;6.7854,7.3684,0;5.2858,.5023,0;9.0599,11.5333,0;6.7857,2.3684,0;7.6516,4.8685,0;7.6513,8.8685,0;7.0555,9.8063,0;10.5577,10.6635,0;5.2857,2.2344,0;8.5177,2.3685,0;5.9195,4.8684,0;.868,5.0241,0;2.1682,4.2772,0;-.4321,4.2772,0;-.4327,-.2506,0;2.1692,2.7727,0;-.4332,2.7727,0;-.4337,1.2545,0;.8677,-.9979,0;8.4813,-2.5943,0;8.62,-1.9399,0;7.1501,-3.2662,0;7.8157,-3.1957,0;10.3338,6.7425,0;10.6059,7.3541,0;8.8913,6.3646,0;9.5565,6.2948,0;8.2557,-1.1203,0;7.6757,-.786,0;6.0989,-2.2033,0;6.37,-2.8156,0;10.4183,8.2291,0;9.9223,8.677,0;8.2239,6.9638,0;6.2888,-1.3283,0;10.9944,12.1444,0;10.1297,12.6466,0;10.8131,12.8279,0;3.2859,-.9978,0;3.2859,-1.9978,0;2.7859,-1.4978,0;4.786,-2.4977,0;3.786,-2.4978,0;4.286,-2.9977,0;7.7627,12.2866,0;6.898,12.7888,0;7.5814,12.97,0;5.7123,11.7427,0;6.2145,12.6075,0;5.531,12.4262,0;5.2854,7.3683,0;6.2854,7.3684,0;5.7854,7.8684,0;4.7854,6.8683,0;4.7855,5.8683,0;4.2855,6.3683,0;7.2858,.3685,0;6.2858,.3684,0;3.7859,-.4978,0;4.7859,-.4977,0;7.4418,10.7383,0;7.944,11.6031,0;8.6517,3.3685,0;8.6516,4.3685,0;4.2858,1.0023,0;8.99,10.4174,0;7.2857,1.3685,0;7.1516,3.8684,0;7.2855,6.3685,0;4.7859,-1.4977,0;6.577,11.2405,0;5.7855,5.8684,0;2.8483,1.7923,0;9.9017,3.4356,0;9.9016,4.3016,0;6.3524,7.6184,0;5.5358,.0693,0;8.8109,11.9669,0;6.3527,2.6184,0;8.0846,5.1185,0;

Duplicates CHEMBL5199592_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199592_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199592_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199592_p0_t0.sdf

Formula	C₄₇H₆₉N₉O₆
MW	856.12
InChIKey	JCHRAPWYUDIDKR-UWEIQQEJNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	131
Number_Heavy_Atoms	62
Number_Rings	5
Number_Bonds	135
Rotat_Bonds	26
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	15
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	15
Lipinski_Violations	4
XLogP3	0
XLogP	6.03
logP	7.2172
PSA	220.51
MR	245.626
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-261.74601
PM7_Total_Energy_ev	-10155.45325
PM7_Electronic_Energy_ev	-130753.98296
PM7_Dipole_Debye	6.74649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.117
PM7_LUMO_Energy_ev	-0.69
PM7_COSMO_Area_square_ang	858.68
PM7_COSMO_Volue_cubic_ang	1112.88
PM7_Electron_Affinity_ev	0.69
PM7_Ionization_Energy_ev	9.117
PM7_Energy_Gap_ev	8.427
PM7_Global_Hardness_ev	4.2135
PM7_Global_Softness_ev	0.23733238400379733
PM7_Chemical_Potential_ev	-4.9035
PM7_Electronigativity_ev	4.9035
PM7_Back_Donation_Energy_ev	-1.053375
PM7_Electrophilicity_ev	2.853246974012104
OPENEYE_Name	(2~{S})-1-[(2~{S})-2-acetamido-4-methyl-pentanoyl]-~{N}-[(1~{S})-1-[[(1~{S})-1-(aminomethyl)-2-[[(1~{S})-1-(cyclopentylmethyl)-2-[[(1~{S})-3-methyl-1-(7-phenyl-1~{H}-benzimidazol-2-yl)butyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]pyrrolidine-2-carboxamide
SMILES	c1ccc(cc1)c2cccc3c2[nH]c(n3)C(CC(C)C)NC(=O)C(CC4CCCC4)NC(=O)C(CN)NC(=O)C(C(C)C)NC(=O)C5CCCN5C(=O)C(CC(C)C)NC(=O)C
Canonical_SMILES	NC[C@@H](C(=O)N[C@H](C(=O)N[C@H](c1[nH]c2c(n1)cccc2c1ccccc1)CC(C)C)CC1CCCC1)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C)CC(C)C
InChI	1/C47H69N9O6/c1-27(2)23-35(42-50-34-20-13-19-33(41(34)54-42)32-17-9-8-10-18-32)51-43(58)36(25-31-15-11-12-16-31)52-44(59)38(26-48)53-46(61)40(29(5)6)55-45(60)39-21-14-22-56(39)47(62)37(24-28(3)4)49-30(7)57/h8-10,13,17-20,27-29,31,35-40H,11-12,14-16,21-26,48H2,1-7H3,(H,49,57)(H,50,54)(H,51,58)(H,52,59)(H,53,61)(H,55,60)/f/h49,51-55H
InChI_3D	1S/C47H69N9O6/c1-27(2)23-35(42-50-34-20-13-19-33(41(34)54-42)32-17-9-8-10-18-32)51-43(58)36(25-31-15-11-12-16-31)52-44(59)38(26-48)53-46(61)40(29(5)6)55-45(60)39-21-14-22-56(39)47(62)37(24-28(3)4)49-30(7)57/h8-10,13,17-20,27-29,31,35-40H,11-12,14-16,21-26,48H2,1-7H3,(H,49,57)(H,50,54)(H,51,58)(H,52,59)(H,53,61)(H,55,60)/t35-,36-,37-,38-,39-,40-/m0/s1
AuxInfo	1/1/N:30,31,32,33,34,35,29,1,2,3,20,21,4,22,24,25,5,6,7,8,23,26,37,38,36,39,45,46,47,16,28,9,10,11,40,42,41,43,27,44,12,13,17,18,14,19,15,51,54,48,53,55,56,49,52,50,59,60,61,57,62,58/E:(1,2)(3,4)(5,6)(9,10)(11,12)(15,16)(17,18)/F:m/E:m/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7s9;d8;d10s11;;;;;;;;;s20;;s22;s20;s21;s22;s14s23;s24s25;s16;;;;;;;s28;;;;s13s37;s15s38;s17s36;s18s39;s19;s30s31s37;s32s33s38;s34s35s44;s11d13;s12s13;s15s26s27;s39;s14s44;s17s40;s16s41;s18s42;s19s43;d14;d15;d16;d17;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s29;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;s41;s42;s43;s44;s45;s46;s47;s49;s51;s51;s52;s53;s54;s55;s56;/rC:.868,4.5241,0;1.7355,4.0266,0;.0005,4.0266,0;;1.7355,3.0214,0;.0005,3.0214,0;0,1.0058,0;.868,-.4979,0;.868,2.5137,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;7.6514,7.8685,0;8.0555,9.8038,0;10.0598,11.5307,0;5.7857,1.3684,0;7.6517,2.8685,0;6.7855,5.3684,0;8.187,-2.19,0;7.4438,-2.8615,0;10.1305,7.1993,0;9.2627,6.6994,0;7.7802,-1.275,0;6.574,-2.3591,0;9.9211,8.177,0;8.5175,7.3685,0;6.7859,-1.3816,0;10.562,12.3955,0;3.2859,-1.4978,0;4.286,-2.4977,0;7.3303,12.5377,0;5.9634,12.1751,0;5.7854,7.3684,0;4.7855,6.3683,0;6.7858,.3684,0;4.2859,-.4977,0;7.6929,11.1707,0;8.6516,3.8685,0;4.2858,.5023,0;8.5577,10.6685,0;6.7857,1.3684,0;7.6516,3.8685,0;6.7855,6.3684,0;4.2859,-1.4977,0;6.8281,11.6729,0;5.7855,6.3684,0;2.6938,-.3126,0;2.6938,1.3168,0;8.9266,8.286,0;9.6516,3.8686,0;6.7854,7.3684,0;5.2858,.5023,0;9.0599,11.5333,0;6.7857,2.3684,0;7.6516,4.8685,0;7.6513,8.8685,0;7.0555,9.8063,0;10.5577,10.6635,0;5.2857,2.2344,0;8.5177,2.3685,0;5.9195,4.8684,0;.868,5.0241,0;2.1682,4.2772,0;-.4321,4.2772,0;-.4327,-.2506,0;2.1692,2.7727,0;-.4332,2.7727,0;-.4337,1.2545,0;.8677,-.9979,0;8.4813,-2.5943,0;8.62,-1.9399,0;7.1501,-3.2662,0;7.8157,-3.1957,0;10.3338,6.7425,0;10.6059,7.3541,0;8.8913,6.3646,0;9.5565,6.2948,0;8.2557,-1.1203,0;7.6757,-.786,0;6.0989,-2.2033,0;6.37,-2.8156,0;10.4183,8.2291,0;9.9223,8.677,0;8.2239,6.9638,0;6.2888,-1.3283,0;10.9944,12.1444,0;10.1297,12.6466,0;10.8131,12.8279,0;3.2859,-.9978,0;3.2859,-1.9978,0;2.7859,-1.4978,0;4.786,-2.4977,0;3.786,-2.4978,0;4.286,-2.9977,0;7.7627,12.2866,0;6.898,12.7888,0;7.5814,12.97,0;5.7123,11.7427,0;6.2145,12.6075,0;5.531,12.4262,0;5.2854,7.3683,0;6.2854,7.3684,0;5.7854,7.8684,0;4.7854,6.8683,0;4.7855,5.8683,0;4.2855,6.3683,0;7.2858,.3685,0;6.2858,.3684,0;3.7859,-.4978,0;4.7859,-.4977,0;7.4418,10.7383,0;7.944,11.6031,0;8.6517,3.3685,0;8.6516,4.3685,0;4.2858,1.0023,0;8.99,10.4174,0;7.2857,1.3685,0;7.1516,3.8684,0;7.2855,6.3685,0;4.7859,-1.4977,0;6.577,11.2405,0;5.7855,5.8684,0;2.8483,1.7923,0;9.9017,3.4356,0;9.9016,4.3016,0;6.3524,7.6184,0;5.5358,.0693,0;8.8109,11.9669,0;6.3527,2.6184,0;8.0846,5.1185,0;
Duplicates	CHEMBL5199592_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199592_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199592_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199592_p0_t0.sdf