CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192905_p0_t0 (2535352)

Formula C₁₄H₉ClN₂O₂

MW 272.69

InChIKey GMJPSIRHUKWYTG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 1.8783

PSA 54.59

MR 75.3995

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.42769

PM7_Total_Energy_ev -3068.74802

PM7_Electronic_Energy_ev -18917.45645

PM7_Dipole_Debye 4.26046

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.768

PM7_LUMO_Energy_ev -1.735

PM7_COSMO_Area_square_ang 278.6

PM7_COSMO_Volue_cubic_ang 295.82

PM7_Electron_Affinity_ev 1.735

PM7_Ionization_Energy_ev 8.768

PM7_Energy_Gap_ev 7.033

PM7_Global_Hardness_ev 3.5165

PM7_Global_Softness_ev 0.28437366699843597

PM7_Chemical_Potential_ev -5.2515

PM7_Electronigativity_ev 5.2515

PM7_Back_Donation_Energy_ev -0.879125

PM7_Electrophilicity_ev 3.9212643608701834

OPENEYE_Name (2~{Z})-2-[(4-chlorophenyl)methylene]-8-hydroxy-imidazo[1,2-a]pyridin-3-one

SMILES c1cc(ccc1C=C2C(=O)N3C=CC=C(C3=N2)O)Cl

Canonical_SMILES Clc1ccc(cc1)/C=C/1N=c2n(C1=O)cccc2O

InChI 1/C14H9ClN2O2/c15-10-5-3-9(4-6-10)8-11-14(19)17-7-1-2-12(18)13(17)16-11/h1-8,18H

InChI_3D 1S/C14H9ClN2O2/c15-10-5-3-9(4-6-10)8-11-14(19)17-7-1-2-12(18)13(17)16-11/h1-8,18H/b11-8-

AuxInfo 1/0/N:7,8,1,2,3,4,9,14,5,6,11,10,12,13,19,15,16,18,17/E:(3,4)(5,6)/rA:28nCCCCCCCCCCCCCCNNOOClHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;d7;d8;;s10;s11;s5w11;s11d12;s9s12s13;d13;s10;s6;s1;s2;s3;s4;s7;s8;s9;s14;s18;/rC:5.7859,-1.3666,0;4.2834,-2.2342,0;6.2885,-2.2371,0;4.786,-3.1047,0;4.7859,-1.3695,0;5.7912,-3.1105,0;;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;3.2858,-.5036,0;1.736,-1.0071,0;2.6938,.311,0;4.2858,-.5035,0;2.6938,-1.3184,0;1.736,0,0;3.0029,1.262,0;.8674,-2.5037,0;6.2912,-3.9765,0;6.0352,-.9332,0;3.7834,-2.2335,0;6.7885,-2.2356,0;4.5348,-3.537,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;4.5358,-.0705,0;1.3003,-2.7539,0;

Duplicates CHEMBL5192905_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192905_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192905_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192905_p0_t0.sdf

Formula	C₁₄H₉ClN₂O₂
MW	272.69
InChIKey	GMJPSIRHUKWYTG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	1.8783
PSA	54.59
MR	75.3995
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.42769
PM7_Total_Energy_ev	-3068.74802
PM7_Electronic_Energy_ev	-18917.45645
PM7_Dipole_Debye	4.26046
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.768
PM7_LUMO_Energy_ev	-1.735
PM7_COSMO_Area_square_ang	278.6
PM7_COSMO_Volue_cubic_ang	295.82
PM7_Electron_Affinity_ev	1.735
PM7_Ionization_Energy_ev	8.768
PM7_Energy_Gap_ev	7.033
PM7_Global_Hardness_ev	3.5165
PM7_Global_Softness_ev	0.28437366699843597
PM7_Chemical_Potential_ev	-5.2515
PM7_Electronigativity_ev	5.2515
PM7_Back_Donation_Energy_ev	-0.879125
PM7_Electrophilicity_ev	3.9212643608701834
OPENEYE_Name	(2~{Z})-2-[(4-chlorophenyl)methylene]-8-hydroxy-imidazo[1,2-a]pyridin-3-one
SMILES	c1cc(ccc1C=C2C(=O)N3C=CC=C(C3=N2)O)Cl
Canonical_SMILES	Clc1ccc(cc1)/C=C/1N=c2n(C1=O)cccc2O
InChI	1/C14H9ClN2O2/c15-10-5-3-9(4-6-10)8-11-14(19)17-7-1-2-12(18)13(17)16-11/h1-8,18H
InChI_3D	1S/C14H9ClN2O2/c15-10-5-3-9(4-6-10)8-11-14(19)17-7-1-2-12(18)13(17)16-11/h1-8,18H/b11-8-
AuxInfo	1/0/N:7,8,1,2,3,4,9,14,5,6,11,10,12,13,19,15,16,18,17/E:(3,4)(5,6)/rA:28nCCCCCCCCCCCCCCNNOOClHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;d7;d8;;s10;s11;s5w11;s11d12;s9s12s13;d13;s10;s6;s1;s2;s3;s4;s7;s8;s9;s14;s18;/rC:5.7859,-1.3666,0;4.2834,-2.2342,0;6.2885,-2.2371,0;4.786,-3.1047,0;4.7859,-1.3695,0;5.7912,-3.1105,0;;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;3.2858,-.5036,0;1.736,-1.0071,0;2.6938,.311,0;4.2858,-.5035,0;2.6938,-1.3184,0;1.736,0,0;3.0029,1.262,0;.8674,-2.5037,0;6.2912,-3.9765,0;6.0352,-.9332,0;3.7834,-2.2335,0;6.7885,-2.2356,0;4.5348,-3.537,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;4.5358,-.0705,0;1.3003,-2.7539,0;
Duplicates	CHEMBL5192905_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192905_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192905_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192905_p0_t0.sdf