CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195167_t1 (2537850)

Formula C₂₃H₂₄N₆O₂

MW 416.48

InChIKey VSADFXZBXNTHOQ-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.5

logP 3.6331

PSA 97.86

MR 118.57

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.48892

PM7_Total_Energy_ev -4854.76712

PM7_Electronic_Energy_ev -42859.2007

PM7_Dipole_Debye 6.85432

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.752

PM7_LUMO_Energy_ev -0.888

PM7_COSMO_Area_square_ang 422.31

PM7_COSMO_Volue_cubic_ang 498.48

PM7_Electron_Affinity_ev 0.888

PM7_Ionization_Energy_ev 8.752

PM7_Energy_Gap_ev 7.864

PM7_Global_Hardness_ev 3.932

PM7_Global_Softness_ev 0.254323499491353

PM7_Chemical_Potential_ev -4.82

PM7_Electronigativity_ev 4.82

PM7_Back_Donation_Energy_ev -0.983

PM7_Electrophilicity_ev 2.9542726347914545

OPENEYE_Name ~{N}-[1-(4-hydroxycyclohexyl)benzimidazol-2-yl]-2-(1-methylpyrazol-4-yl)pyridine-4-carboxamide

SMILES c1ccc2c(c1)nc(n2C3CCC(CC3)O)NC(=O)c4ccnc(c4)c5cnn(c5)C

Canonical_SMILES O[C@@H]1CC[C@H](CC1)n1c(NC(=O)c2ccnc(c2)c2cnn(c2)C)nc2c1cccc2

InChI 1/C23H24N6O2/c1-28-14-16(13-25-28)20-12-15(10-11-24-20)22(31)27-23-26-19-4-2-3-5-21(19)29(23)17-6-8-18(30)9-7-17/h2-5,10-14,17-18,30H,6-9H2,1H3,(H,26,27,31)/f/h27H

InChI_3D 1S/C23H24N6O2/c1-28-14-16(13-25-28)20-12-15(10-11-24-20)22(31)27-23-26-19-4-2-3-5-21(19)29(23)17-6-8-18(30)9-7-17/h2-5,10-14,17-18,30H,6-9H2,1H3,(H,26,27,31)/t17-,18-

AuxInfo 1/1/N:23,1,2,3,4,17,18,19,20,5,7,6,8,9,11,10,21,22,12,14,13,16,15,24,25,28,26,27,29,31,30/E:(6,7)(8,9)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;;;s8d9;s5d6;d3;d4s12;s6s10;;s11;;;s17;s18;s17s18;s19s20;;s7d14;d8;s15s16;s9s23s25;s12d15;s13s15s21;d16;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s26;s31;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;6.2833,.5038,0;6.2834,-1.2312,0;7.2885,.5039,0;8.7801,-2.2073,0;7.3773,-3.0128,0;7.7861,-2.0986,0;5.7858,-.3637,0;1.736,-.0013,0;1.736,1.0058,0;7.2886,-1.2311,0;3.2858,.5022,0;4.7858,-.3637,0;3.8534,3.7668,0;2.2441,3.1184,0;3.4778,4.6991,0;1.8685,4.0508,0;3.2346,2.9811,0;2.4834,4.8459,0;8.0114,-4.6802,0;7.7962,-.3636,0;8.9899,-3.1854,0;4.2858,.5023,0;8.1189,-3.686,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2859,-1.2298,0;3.0291,6.5086,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;6.0326,.9365,0;6.0328,-1.6638,0;7.5372,.9377,0;9.1151,-1.8361,0;6.8879,-3.1154,0;4.1869,3.3942,0;4.2779,4.0309,0;1.755,3.0145,0;2.262,2.6187,0;3.9672,4.8016,0;3.4628,5.1989,0;1.5328,4.4214,0;1.4447,3.7854,0;3.6756,2.7455,0;2.0417,5.0802,0;7.5143,-4.6264,0;8.5085,-4.7339,0;7.9577,-5.1773,0;4.5358,.9353,0;2.6957,6.8812,0;

Duplicates CHEMBL5195167_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195167_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195167_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195167_t1.sdf

Formula	C₂₃H₂₄N₆O₂
MW	416.48
InChIKey	VSADFXZBXNTHOQ-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.5
logP	3.6331
PSA	97.86
MR	118.57
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.48892
PM7_Total_Energy_ev	-4854.76712
PM7_Electronic_Energy_ev	-42859.2007
PM7_Dipole_Debye	6.85432
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.752
PM7_LUMO_Energy_ev	-0.888
PM7_COSMO_Area_square_ang	422.31
PM7_COSMO_Volue_cubic_ang	498.48
PM7_Electron_Affinity_ev	0.888
PM7_Ionization_Energy_ev	8.752
PM7_Energy_Gap_ev	7.864
PM7_Global_Hardness_ev	3.932
PM7_Global_Softness_ev	0.254323499491353
PM7_Chemical_Potential_ev	-4.82
PM7_Electronigativity_ev	4.82
PM7_Back_Donation_Energy_ev	-0.983
PM7_Electrophilicity_ev	2.9542726347914545
OPENEYE_Name	~{N}-[1-(4-hydroxycyclohexyl)benzimidazol-2-yl]-2-(1-methylpyrazol-4-yl)pyridine-4-carboxamide
SMILES	c1ccc2c(c1)nc(n2C3CCC(CC3)O)NC(=O)c4ccnc(c4)c5cnn(c5)C
Canonical_SMILES	O[C@@H]1CC[C@H](CC1)n1c(NC(=O)c2ccnc(c2)c2cnn(c2)C)nc2c1cccc2
InChI	1/C23H24N6O2/c1-28-14-16(13-25-28)20-12-15(10-11-24-20)22(31)27-23-26-19-4-2-3-5-21(19)29(23)17-6-8-18(30)9-7-17/h2-5,10-14,17-18,30H,6-9H2,1H3,(H,26,27,31)/f/h27H
InChI_3D	1S/C23H24N6O2/c1-28-14-16(13-25-28)20-12-15(10-11-24-20)22(31)27-23-26-19-4-2-3-5-21(19)29(23)17-6-8-18(30)9-7-17/h2-5,10-14,17-18,30H,6-9H2,1H3,(H,26,27,31)/t17-,18-
AuxInfo	1/1/N:23,1,2,3,4,17,18,19,20,5,7,6,8,9,11,10,21,22,12,14,13,16,15,24,25,28,26,27,29,31,30/E:(6,7)(8,9)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;;;s8d9;s5d6;d3;d4s12;s6s10;;s11;;;s17;s18;s17s18;s19s20;;s7d14;d8;s15s16;s9s23s25;s12d15;s13s15s21;d16;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s26;s31;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;6.2833,.5038,0;6.2834,-1.2312,0;7.2885,.5039,0;8.7801,-2.2073,0;7.3773,-3.0128,0;7.7861,-2.0986,0;5.7858,-.3637,0;1.736,-.0013,0;1.736,1.0058,0;7.2886,-1.2311,0;3.2858,.5022,0;4.7858,-.3637,0;3.8534,3.7668,0;2.2441,3.1184,0;3.4778,4.6991,0;1.8685,4.0508,0;3.2346,2.9811,0;2.4834,4.8459,0;8.0114,-4.6802,0;7.7962,-.3636,0;8.9899,-3.1854,0;4.2858,.5023,0;8.1189,-3.686,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2859,-1.2298,0;3.0291,6.5086,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;6.0326,.9365,0;6.0328,-1.6638,0;7.5372,.9377,0;9.1151,-1.8361,0;6.8879,-3.1154,0;4.1869,3.3942,0;4.2779,4.0309,0;1.755,3.0145,0;2.262,2.6187,0;3.9672,4.8016,0;3.4628,5.1989,0;1.5328,4.4214,0;1.4447,3.7854,0;3.6756,2.7455,0;2.0417,5.0802,0;7.5143,-4.6264,0;8.5085,-4.7339,0;7.9577,-5.1773,0;4.5358,.9353,0;2.6957,6.8812,0;
Duplicates	CHEMBL5195167_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195167_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195167_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195167_t1.sdf