CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100786_t0 (828)

Formula C₂₉H₂₉N₇O₃

MW 523.59

InChIKey ZWKPCVXCJFSRIA-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.85

logP 4.7628

PSA 122.05

MR 151.297

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.7479

PM7_Total_Energy_ev -6138.67098

PM7_Electronic_Energy_ev -59254.66892

PM7_Dipole_Debye 5.23703

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.476

PM7_LUMO_Energy_ev -0.789

PM7_COSMO_Area_square_ang 525.43

PM7_COSMO_Volue_cubic_ang 625.39

PM7_Electron_Affinity_ev 0.789

PM7_Ionization_Energy_ev 8.476

PM7_Energy_Gap_ev 7.687

PM7_Global_Hardness_ev 3.8435

PM7_Global_Softness_ev 0.2601795238714713

PM7_Chemical_Potential_ev -4.6325

PM7_Electronigativity_ev 4.6325

PM7_Back_Donation_Energy_ev -0.960875

PM7_Electrophilicity_ev 2.791733608689996

OPENEYE_Name methyl 2-[2-butyl-1-[[4-[2-(2~{H}-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-6-methyl-1-oxido-pyridin-1-ium-4-carboxylate

SMILES c1ccc(c(c1)c2ccc(cc2)Cn3cc(nc3CCCC)c4cc(cc([n+]4[O-])C)C(=O)OC)c5nn[nH]n5

Canonical_SMILES CCCCc1nc(cn1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)C1CC(CC(N1O)C)C(=O)OC

InChI 1/C29H29N7O3/c1-4-5-10-27-30-25(26-16-22(29(37)39-3)15-19(2)36(26)38)18-35(27)17-20-11-13-21(14-12-20)23-8-6-7-9-24(23)28-31-33-34-32-28/h6-9,11-16,18H,4-5,10,17H2,1-3H3,(H,31,32,33,34)/f/h33H

InChI_3D 1S/C29H35N7O3/c1-4-5-10-27-30-25(26-16-22(29(37)39-3)15-19(2)36(26)38)18-35(27)17-20-11-13-21(14-12-20)23-8-6-7-9-24(23)28-31-33-34-32-28/h6-9,11-14,18-19,22,26,38H,4-5,10,15-17H2,1-3H3,(H,31,32,33,34)

AuxInfo 1/1/N:24,23,25,28,29,1,2,3,4,27,7,8,5,6,10,9,26,11,19,16,12,15,13,14,17,18,21,20,22,30,31,32,33,34,35,36,38,37,39/E:(11,12)(13,14)(31,32)(33,34)/F:24,23,25,28,29,1,2,3,4,27,7,8,5,6,10,9,26,11,19,16,12,15,13,14,17,18,21,20,22,30,32,31,34,33,35,36,38,37,39/E:(11,12)(13,14)/CRV:36.5/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;;s5d6;d3s12;d4s13;d9s10;s7d8;d11;s9s17;d10;s14;;s15;s19;;;s16;s21;s24;s27s28;s17d21;s20;d20;d31;s32s33;s11s21s26;d18s19;s36;d22;s22s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s34;/rC:-4.9789,10.1912,0;-5.9728,10.3015,0;-4.5721,9.2777,0;-6.566,9.4899,0;-5.0434,6.0601,0;-3.4585,6.7659,0;-4.6345,5.1418,0;-3.0495,5.8477,0;-.8675,.4975,0;.8675,.4975,0;-1.8438,2.9942,0;-4.4533,6.8675,0;-5.1653,8.4661,0;-6.1652,8.5682,0;;-3.6354,5.031,0;-1.735,2.0001,0;-.8675,1.5027,0;.8675,1.5027,0;-6.7553,7.7608,0;-3.3223,2.3331,0;0,-1,0;2.3856,2.3732,0;-7.2991,1.9032,0;-.866,-2.5,0;-3.2286,4.1175,0;-4.3165,2.2256,0;-6.3049,2.0107,0;-5.3107,2.1182,0;-2.6492,1.5914,0;-6.4461,6.8098,0;-7.7557,7.7668,0;-7.2577,6.2231,0;-8.0681,6.8119,0;-2.8218,3.204,0;0,2.0104,0;0,3.0104,0;.866,-1.5,0;-.866,-1.5,0;-4.6838,10.5949,0;-6.1742,10.7591,0;-4.0749,9.2247,0;-7.0629,9.5451,0;-5.5406,6.113,0;-3.1652,7.1709,0;-4.9295,4.7382,0;-2.5521,5.7969,0;-1.3001,.2469,0;1.3001,.2469,0;-1.4726,3.3293,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-7.3529,2.4003,0;-7.2454,1.4061,0;-7.7962,1.8495,0;-1.366,-2.5,0;-.366,-2.5,0;-.866,-3,0;-3.6854,3.9141,0;-2.7719,4.3209,0;-4.3702,2.7227,0;-4.2628,1.7285,0;-6.2512,1.5136,0;-6.3586,2.5078,0;-5.3644,2.6153,0;-5.257,1.6211,0;-8.5437,6.6579,0;

Duplicates CHEMBL100786_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100786_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100786_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100786_t0.sdf

Formula	C₂₉H₂₉N₇O₃
MW	523.59
InChIKey	ZWKPCVXCJFSRIA-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.85
logP	4.7628
PSA	122.05
MR	151.297
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.7479
PM7_Total_Energy_ev	-6138.67098
PM7_Electronic_Energy_ev	-59254.66892
PM7_Dipole_Debye	5.23703
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.476
PM7_LUMO_Energy_ev	-0.789
PM7_COSMO_Area_square_ang	525.43
PM7_COSMO_Volue_cubic_ang	625.39
PM7_Electron_Affinity_ev	0.789
PM7_Ionization_Energy_ev	8.476
PM7_Energy_Gap_ev	7.687
PM7_Global_Hardness_ev	3.8435
PM7_Global_Softness_ev	0.2601795238714713
PM7_Chemical_Potential_ev	-4.6325
PM7_Electronigativity_ev	4.6325
PM7_Back_Donation_Energy_ev	-0.960875
PM7_Electrophilicity_ev	2.791733608689996
OPENEYE_Name	methyl 2-[2-butyl-1-[[4-[2-(2~{H}-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-6-methyl-1-oxido-pyridin-1-ium-4-carboxylate
SMILES	c1ccc(c(c1)c2ccc(cc2)Cn3cc(nc3CCCC)c4cc(cc([n+]4[O-])C)C(=O)OC)c5nn[nH]n5
Canonical_SMILES	CCCCc1nc(cn1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)C1CC(CC(N1O)C)C(=O)OC
InChI	1/C29H29N7O3/c1-4-5-10-27-30-25(26-16-22(29(37)39-3)15-19(2)36(26)38)18-35(27)17-20-11-13-21(14-12-20)23-8-6-7-9-24(23)28-31-33-34-32-28/h6-9,11-16,18H,4-5,10,17H2,1-3H3,(H,31,32,33,34)/f/h33H
InChI_3D	1S/C29H35N7O3/c1-4-5-10-27-30-25(26-16-22(29(37)39-3)15-19(2)36(26)38)18-35(27)17-20-11-13-21(14-12-20)23-8-6-7-9-24(23)28-31-33-34-32-28/h6-9,11-14,18-19,22,26,38H,4-5,10,15-17H2,1-3H3,(H,31,32,33,34)
AuxInfo	1/1/N:24,23,25,28,29,1,2,3,4,27,7,8,5,6,10,9,26,11,19,16,12,15,13,14,17,18,21,20,22,30,31,32,33,34,35,36,38,37,39/E:(11,12)(13,14)(31,32)(33,34)/F:24,23,25,28,29,1,2,3,4,27,7,8,5,6,10,9,26,11,19,16,12,15,13,14,17,18,21,20,22,30,32,31,34,33,35,36,38,37,39/E:(11,12)(13,14)/CRV:36.5/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;;s5d6;d3s12;d4s13;d9s10;s7d8;d11;s9s17;d10;s14;;s15;s19;;;s16;s21;s24;s27s28;s17d21;s20;d20;d31;s32s33;s11s21s26;d18s19;s36;d22;s22s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s34;/rC:-4.9789,10.1912,0;-5.9728,10.3015,0;-4.5721,9.2777,0;-6.566,9.4899,0;-5.0434,6.0601,0;-3.4585,6.7659,0;-4.6345,5.1418,0;-3.0495,5.8477,0;-.8675,.4975,0;.8675,.4975,0;-1.8438,2.9942,0;-4.4533,6.8675,0;-5.1653,8.4661,0;-6.1652,8.5682,0;;-3.6354,5.031,0;-1.735,2.0001,0;-.8675,1.5027,0;.8675,1.5027,0;-6.7553,7.7608,0;-3.3223,2.3331,0;0,-1,0;2.3856,2.3732,0;-7.2991,1.9032,0;-.866,-2.5,0;-3.2286,4.1175,0;-4.3165,2.2256,0;-6.3049,2.0107,0;-5.3107,2.1182,0;-2.6492,1.5914,0;-6.4461,6.8098,0;-7.7557,7.7668,0;-7.2577,6.2231,0;-8.0681,6.8119,0;-2.8218,3.204,0;0,2.0104,0;0,3.0104,0;.866,-1.5,0;-.866,-1.5,0;-4.6838,10.5949,0;-6.1742,10.7591,0;-4.0749,9.2247,0;-7.0629,9.5451,0;-5.5406,6.113,0;-3.1652,7.1709,0;-4.9295,4.7382,0;-2.5521,5.7969,0;-1.3001,.2469,0;1.3001,.2469,0;-1.4726,3.3293,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-7.3529,2.4003,0;-7.2454,1.4061,0;-7.7962,1.8495,0;-1.366,-2.5,0;-.366,-2.5,0;-.866,-3,0;-3.6854,3.9141,0;-2.7719,4.3209,0;-4.3702,2.7227,0;-4.2628,1.7285,0;-6.2512,1.5136,0;-6.3586,2.5078,0;-5.3644,2.6153,0;-5.257,1.6211,0;-8.5437,6.6579,0;
Duplicates	CHEMBL100786_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100786_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100786_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100786_t0.sdf