CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185992 (2527812)

Formula C₂₄H₂₁ClN₄O₂

MW 432.91

InChIKey YMRBTDLVLXQZEH-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.1

logP 4.1157

PSA 68.92

MR 120.478

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.09283

PM7_Total_Energy_ev -4832.21691

PM7_Electronic_Energy_ev -39606.20934

PM7_Dipole_Debye 3.77216

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.145

PM7_LUMO_Energy_ev -0.614

PM7_COSMO_Area_square_ang 452.24

PM7_COSMO_Volue_cubic_ang 507.52

PM7_Electron_Affinity_ev 0.614

PM7_Ionization_Energy_ev 9.145

PM7_Energy_Gap_ev 8.531

PM7_Global_Hardness_ev 4.2655

PM7_Global_Softness_ev 0.23443910444262103

PM7_Chemical_Potential_ev -4.8795

PM7_Electronigativity_ev 4.8795

PM7_Back_Donation_Energy_ev -1.066375

PM7_Electrophilicity_ev 2.7909413023092253

OPENEYE_Name ~{N}-[(4-chlorophenyl)methyl]-1-[[4-[(2-oxo-1-pyridyl)methyl]phenyl]methyl]pyrazole-4-carboxamide

SMILES c1cc(ccc1Cn2cc(cn2)C(=O)NCc3ccc(cc3)Cl)Cn4ccccc4=O

Canonical_SMILES Clc1ccc(cc1)CNC(=O)c1cnn(c1)Cc1ccc(cc1)Cn1ccccc1=O

InChI 1/C24H21ClN4O2/c25-22-10-8-18(9-11-22)13-26-24(31)21-14-27-29(17-21)16-20-6-4-19(5-7-20)15-28-12-2-1-3-23(28)30/h1-12,14,17H,13,15-16H2,(H,26,31)/f/h26H

InChI_3D 1S/C24H21ClN4O2/c25-22-10-8-18(9-11-22)13-26-24(31)21-14-27-29(17-21)16-20-6-4-19(5-7-20)15-28-12-2-1-3-23(28)30/h1-12,14,17H,13,15-16H2,(H,26,31)

AuxInfo 1/1/N:16,18,17,3,4,1,2,5,6,7,8,19,24,9,23,22,10,14,13,12,11,15,20,21,31,28,25,27,26,29,30/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;s9d10;s1d2;s3d4;s5d6;s7d8;;d16;s16;d18;s17;s11;s12;s13;s14;d9;s10s22s25;s19s20s23;s21s24;d20;d21;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s17;s18;s19;s22;s22;s23;s23;s24;s24;s28;/rC:.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;-4.2539,11.778,0;-2.8503,12.7979,0;-4.8448,12.5912,0;-3.4412,13.6111,0;.4984,9.562,0;-.8097,8.6103,0;-.5015,9.5632,0;0,6.0208,0;0,4.0104,0;-3.2596,11.8855,0;-4.4415,13.5119,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-1.0894,10.3722,0;0,7.0208,0;0,3.0104,0;-2.6718,11.0766,0;.8121,8.6121,0;0,8.0208,0;0,2.0104,0;-2.0839,10.2676,0;-1.735,2.0001,0;-.6827,11.2858,0;-5.0293,14.3208,0;1.3002,5.7739,0;-1.3001,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;-4.4565,11.3209,0;-2.353,12.8495,0;-5.3419,12.5374,0;-3.2366,14.0673,0;.7915,9.9671,0;-1.2852,8.4557,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3012,1.7514,0;-.5,7.0208,0;.5,7.0208,0;.5,3.0104,0;-.5,3.0104,0;-2.2673,11.3705,0;-3.0763,10.7826,0;-2.2872,9.8108,0;

Duplicates CHEMBL5185992

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185992.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185992.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185992.sdf

Formula	C₂₄H₂₁ClN₄O₂
MW	432.91
InChIKey	YMRBTDLVLXQZEH-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.1
logP	4.1157
PSA	68.92
MR	120.478
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.09283
PM7_Total_Energy_ev	-4832.21691
PM7_Electronic_Energy_ev	-39606.20934
PM7_Dipole_Debye	3.77216
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.145
PM7_LUMO_Energy_ev	-0.614
PM7_COSMO_Area_square_ang	452.24
PM7_COSMO_Volue_cubic_ang	507.52
PM7_Electron_Affinity_ev	0.614
PM7_Ionization_Energy_ev	9.145
PM7_Energy_Gap_ev	8.531
PM7_Global_Hardness_ev	4.2655
PM7_Global_Softness_ev	0.23443910444262103
PM7_Chemical_Potential_ev	-4.8795
PM7_Electronigativity_ev	4.8795
PM7_Back_Donation_Energy_ev	-1.066375
PM7_Electrophilicity_ev	2.7909413023092253
OPENEYE_Name	~{N}-[(4-chlorophenyl)methyl]-1-[[4-[(2-oxo-1-pyridyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILES	c1cc(ccc1Cn2cc(cn2)C(=O)NCc3ccc(cc3)Cl)Cn4ccccc4=O
Canonical_SMILES	Clc1ccc(cc1)CNC(=O)c1cnn(c1)Cc1ccc(cc1)Cn1ccccc1=O
InChI	1/C24H21ClN4O2/c25-22-10-8-18(9-11-22)13-26-24(31)21-14-27-29(17-21)16-20-6-4-19(5-7-20)15-28-12-2-1-3-23(28)30/h1-12,14,17H,13,15-16H2,(H,26,31)/f/h26H
InChI_3D	1S/C24H21ClN4O2/c25-22-10-8-18(9-11-22)13-26-24(31)21-14-27-29(17-21)16-20-6-4-19(5-7-20)15-28-12-2-1-3-23(28)30/h1-12,14,17H,13,15-16H2,(H,26,31)
AuxInfo	1/1/N:16,18,17,3,4,1,2,5,6,7,8,19,24,9,23,22,10,14,13,12,11,15,20,21,31,28,25,27,26,29,30/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;s9d10;s1d2;s3d4;s5d6;s7d8;;d16;s16;d18;s17;s11;s12;s13;s14;d9;s10s22s25;s19s20s23;s21s24;d20;d21;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s17;s18;s19;s22;s22;s23;s23;s24;s24;s28;/rC:.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;-4.2539,11.778,0;-2.8503,12.7979,0;-4.8448,12.5912,0;-3.4412,13.6111,0;.4984,9.562,0;-.8097,8.6103,0;-.5015,9.5632,0;0,6.0208,0;0,4.0104,0;-3.2596,11.8855,0;-4.4415,13.5119,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-1.0894,10.3722,0;0,7.0208,0;0,3.0104,0;-2.6718,11.0766,0;.8121,8.6121,0;0,8.0208,0;0,2.0104,0;-2.0839,10.2676,0;-1.735,2.0001,0;-.6827,11.2858,0;-5.0293,14.3208,0;1.3002,5.7739,0;-1.3001,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;-4.4565,11.3209,0;-2.353,12.8495,0;-5.3419,12.5374,0;-3.2366,14.0673,0;.7915,9.9671,0;-1.2852,8.4557,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3012,1.7514,0;-.5,7.0208,0;.5,7.0208,0;.5,3.0104,0;-.5,3.0104,0;-2.2673,11.3705,0;-3.0763,10.7826,0;-2.2872,9.8108,0;
Duplicates	CHEMBL5185992
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185992.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185992.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185992.sdf