CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198516 (2541436)

Formula C₃₄H₄₂N₄O₃

MW 554.73

InChIKey NJGDBYQVHKTKOH-QQYWGXKINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 86

Rotat_Bonds 17

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 8.65

logP 8.4482

PSA 85.25

MR 167.422

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.30432

PM7_Total_Energy_ev -6374.67308

PM7_Electronic_Energy_ev -63419.44127

PM7_Dipole_Debye 8.70185

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.772

PM7_LUMO_Energy_ev -0.571

PM7_COSMO_Area_square_ang 604.74

PM7_COSMO_Volue_cubic_ang 721.22

PM7_Electron_Affinity_ev 0.571

PM7_Ionization_Energy_ev 8.772

PM7_Energy_Gap_ev 8.201

PM7_Global_Hardness_ev 4.1005

PM7_Global_Softness_ev 0.24387269845140835

PM7_Chemical_Potential_ev -4.6715

PM7_Electronigativity_ev 4.6715

PM7_Back_Donation_Energy_ev -1.025125

PM7_Electrophilicity_ev 2.661006249237898

OPENEYE_Name [4-[[1-isopentyl-5-(phenylcarbamoyl)benzimidazol-2-yl]methyl]phenyl] ~{N}-heptylcarbamate

SMILES c1ccc(cc1)NC(=O)c2ccc3c(c2)nc(n3CCC(C)C)Cc4ccc(cc4)OC(=O)NCCCCCCC

Canonical_SMILES CCCCCCCNC(=O)Oc1ccc(cc1)Cc1nc2c(n1CCC(C)C)ccc(c2)C(=O)Nc1ccccc1

InChI 1/C34H42N4O3/c1-4-5-6-7-11-21-35-34(40)41-29-17-14-26(15-18-29)23-32-37-30-24-27(33(39)36-28-12-9-8-10-13-28)16-19-31(30)38(32)22-20-25(2)3/h8-10,12-19,24-25H,4-7,11,20-23H2,1-3H3,(H,35,40)(H,36,39)/f/h35-36H

InChI_3D 1S/C34H42N4O3/c1-4-5-6-7-11-21-35-34(40)41-29-17-14-26(15-18-29)23-32-37-30-24-27(33(39)36-28-12-9-8-10-13-28)16-19-31(30)38(32)22-20-25(2)3/h8-10,12-19,24-25H,4-7,11,20-23H2,1-3H3,(H,35,40)(H,36,39)

AuxInfo 1/1/N:22,23,24,26,27,28,29,1,2,3,30,8,9,5,6,4,10,11,7,31,33,32,25,12,34,14,13,17,18,15,16,19,20,21,38,37,35,36,39,40,41/E:(2,3)(9,10)(12,13)(14,15)(17,18)/F:m/E:m/rA:83nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s2;d3;d5;s6;;s4d12;s5d6;s12;s7d15;d8s9;s10d11;;s13;;;;;s14s19;s22;s26;s27;s28;s29;;s31;s30;s23s24s31;s15d19;s16s19s32;s17s20;s21s33;d20;d21;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s37;s38;/rC:-3.4689,-4.0159,0;-3.4732,-3.0158,0;-2.6036,-4.5172,0;;5.7834,-1.371,0;5.7832,.364,0;.868,.5079,0;-2.6034,-2.512,0;-1.7338,-4.0134,0;6.7886,-1.3709,0;6.7884,.3641,0;.868,-1.5037,0;0,-1.0058,0;5.2858,-.5035,0;1.736,-1.0071,0;1.736,0,0;-1.7292,-3.0082,0;7.2962,-.5034,0;3.2858,-.5036,0;-.8653,-1.507,0;8.7963,-1.3693,0;13.2966,-7.4312,0;4.572,2.8551,0;3.93,4.1152,0;4.2858,-.5035,0;12.7966,-6.5652,0;12.2965,-5.6992,0;11.7965,-4.8332,0;11.2964,-3.9672,0;10.7964,-3.1012,0;3.3119,2.2131,0;3.0029,1.262,0;10.2963,-2.2352,0;3.621,3.1641,0;2.6938,-1.3184,0;2.6938,.311,0;-.8639,-2.507,0;9.7963,-1.3692,0;-1.732,-1.0082,0;8.2963,-2.2354,0;8.2962,-.5033,0;-3.9016,-4.2665,0;-3.9069,-2.7671,0;-2.6036,-5.0172,0;-.4337,.2487,0;5.5327,-1.8036,0;5.5326,.7967,0;.868,1.0079,0;-2.6055,-2.012,0;-1.3011,-4.264,0;7.0373,-1.8046,0;7.0371,.7979,0;.8677,-2.0037,0;13.7296,-7.1812,0;12.8636,-7.6812,0;13.5466,-7.8642,0;4.7265,3.3306,0;4.4175,2.3796,0;5.0475,2.7006,0;3.4545,4.2697,0;4.4055,3.9607,0;4.0845,4.5907,0;4.2858,-1.0035,0;4.2858,-.0035,0;12.3636,-6.8153,0;13.2296,-6.3152,0;11.8635,-5.9493,0;12.7295,-5.4492,0;12.2295,-4.5832,0;11.3635,-5.0833,0;11.7294,-3.7172,0;10.8634,-4.2173,0;11.2294,-2.8512,0;10.3634,-3.3513,0;2.8364,2.3676,0;3.7874,2.0586,0;2.5273,1.4166,0;3.4784,1.1075,0;10.7293,-1.9852,0;9.8633,-2.4853,0;3.1454,3.3187,0;-.4306,-2.7564,0;10.0462,-.9362,0;

Duplicates CHEMBL5198516

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198516.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198516.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198516.sdf

Formula	C₃₄H₄₂N₄O₃
MW	554.73
InChIKey	NJGDBYQVHKTKOH-QQYWGXKINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	86
Rotat_Bonds	17
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	8.65
logP	8.4482
PSA	85.25
MR	167.422
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.30432
PM7_Total_Energy_ev	-6374.67308
PM7_Electronic_Energy_ev	-63419.44127
PM7_Dipole_Debye	8.70185
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.772
PM7_LUMO_Energy_ev	-0.571
PM7_COSMO_Area_square_ang	604.74
PM7_COSMO_Volue_cubic_ang	721.22
PM7_Electron_Affinity_ev	0.571
PM7_Ionization_Energy_ev	8.772
PM7_Energy_Gap_ev	8.201
PM7_Global_Hardness_ev	4.1005
PM7_Global_Softness_ev	0.24387269845140835
PM7_Chemical_Potential_ev	-4.6715
PM7_Electronigativity_ev	4.6715
PM7_Back_Donation_Energy_ev	-1.025125
PM7_Electrophilicity_ev	2.661006249237898
OPENEYE_Name	[4-[[1-isopentyl-5-(phenylcarbamoyl)benzimidazol-2-yl]methyl]phenyl] ~{N}-heptylcarbamate
SMILES	c1ccc(cc1)NC(=O)c2ccc3c(c2)nc(n3CCC(C)C)Cc4ccc(cc4)OC(=O)NCCCCCCC
Canonical_SMILES	CCCCCCCNC(=O)Oc1ccc(cc1)Cc1nc2c(n1CCC(C)C)ccc(c2)C(=O)Nc1ccccc1
InChI	1/C34H42N4O3/c1-4-5-6-7-11-21-35-34(40)41-29-17-14-26(15-18-29)23-32-37-30-24-27(33(39)36-28-12-9-8-10-13-28)16-19-31(30)38(32)22-20-25(2)3/h8-10,12-19,24-25H,4-7,11,20-23H2,1-3H3,(H,35,40)(H,36,39)/f/h35-36H
InChI_3D	1S/C34H42N4O3/c1-4-5-6-7-11-21-35-34(40)41-29-17-14-26(15-18-29)23-32-37-30-24-27(33(39)36-28-12-9-8-10-13-28)16-19-31(30)38(32)22-20-25(2)3/h8-10,12-19,24-25H,4-7,11,20-23H2,1-3H3,(H,35,40)(H,36,39)
AuxInfo	1/1/N:22,23,24,26,27,28,29,1,2,3,30,8,9,5,6,4,10,11,7,31,33,32,25,12,34,14,13,17,18,15,16,19,20,21,38,37,35,36,39,40,41/E:(2,3)(9,10)(12,13)(14,15)(17,18)/F:m/E:m/rA:83nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s2;d3;d5;s6;;s4d12;s5d6;s12;s7d15;d8s9;s10d11;;s13;;;;;s14s19;s22;s26;s27;s28;s29;;s31;s30;s23s24s31;s15d19;s16s19s32;s17s20;s21s33;d20;d21;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s37;s38;/rC:-3.4689,-4.0159,0;-3.4732,-3.0158,0;-2.6036,-4.5172,0;;5.7834,-1.371,0;5.7832,.364,0;.868,.5079,0;-2.6034,-2.512,0;-1.7338,-4.0134,0;6.7886,-1.3709,0;6.7884,.3641,0;.868,-1.5037,0;0,-1.0058,0;5.2858,-.5035,0;1.736,-1.0071,0;1.736,0,0;-1.7292,-3.0082,0;7.2962,-.5034,0;3.2858,-.5036,0;-.8653,-1.507,0;8.7963,-1.3693,0;13.2966,-7.4312,0;4.572,2.8551,0;3.93,4.1152,0;4.2858,-.5035,0;12.7966,-6.5652,0;12.2965,-5.6992,0;11.7965,-4.8332,0;11.2964,-3.9672,0;10.7964,-3.1012,0;3.3119,2.2131,0;3.0029,1.262,0;10.2963,-2.2352,0;3.621,3.1641,0;2.6938,-1.3184,0;2.6938,.311,0;-.8639,-2.507,0;9.7963,-1.3692,0;-1.732,-1.0082,0;8.2963,-2.2354,0;8.2962,-.5033,0;-3.9016,-4.2665,0;-3.9069,-2.7671,0;-2.6036,-5.0172,0;-.4337,.2487,0;5.5327,-1.8036,0;5.5326,.7967,0;.868,1.0079,0;-2.6055,-2.012,0;-1.3011,-4.264,0;7.0373,-1.8046,0;7.0371,.7979,0;.8677,-2.0037,0;13.7296,-7.1812,0;12.8636,-7.6812,0;13.5466,-7.8642,0;4.7265,3.3306,0;4.4175,2.3796,0;5.0475,2.7006,0;3.4545,4.2697,0;4.4055,3.9607,0;4.0845,4.5907,0;4.2858,-1.0035,0;4.2858,-.0035,0;12.3636,-6.8153,0;13.2296,-6.3152,0;11.8635,-5.9493,0;12.7295,-5.4492,0;12.2295,-4.5832,0;11.3635,-5.0833,0;11.7294,-3.7172,0;10.8634,-4.2173,0;11.2294,-2.8512,0;10.3634,-3.3513,0;2.8364,2.3676,0;3.7874,2.0586,0;2.5273,1.4166,0;3.4784,1.1075,0;10.7293,-1.9852,0;9.8633,-2.4853,0;3.1454,3.3187,0;-.4306,-2.7564,0;10.0462,-.9362,0;
Duplicates	CHEMBL5198516
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198516.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198516.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198516.sdf