CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191636_p0 (2533975)

Formula C₁₄H₁₀N₂O

MW 222.25

InChIKey XQPOCLIHTOCAQC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.46

logP 1.5193

PSA 34.36

MR 68.3665

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.04381

PM7_Total_Energy_ev -2520.08713

PM7_Electronic_Energy_ev -15424.82556

PM7_Dipole_Debye 1.97807

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.737

PM7_LUMO_Energy_ev -1.474

PM7_COSMO_Area_square_ang 248.73

PM7_COSMO_Volue_cubic_ang 260.34

PM7_Electron_Affinity_ev 1.474

PM7_Ionization_Energy_ev 8.737

PM7_Energy_Gap_ev 7.263

PM7_Global_Hardness_ev 3.6315

PM7_Global_Softness_ev 0.2753683051080821

PM7_Chemical_Potential_ev -5.1055

PM7_Electronigativity_ev 5.1055

PM7_Back_Donation_Energy_ev -0.907875

PM7_Electrophilicity_ev 3.5888930538345036

OPENEYE_Name (2~{Z})-2-benzylideneimidazo[1,2-a]pyridin-3-one

SMILES c1ccc(cc1)C=C2C(=O)N3C=CC=CC3=N2

Canonical_SMILES O=C1/C(=C/c2ccccc2)/N=c2n1cccc2

InChI 1/C14H10N2O/c17-14-12(10-11-6-2-1-3-7-11)15-13-8-4-5-9-16(13)14/h1-10H

InChI_3D 1S/C14H10N2O/c17-14-12(10-11-6-2-1-3-7-11)15-13-8-4-5-9-16(13)14/h1-10H/b12-10-

AuxInfo 1/0/N:1,2,3,7,9,4,5,8,10,14,6,11,12,13,15,16,17/E:(2,3)(6,7)/rA:27nCCCCCCCCCCCCCCNNOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;d9;;s8;s11;s6w11;s11d12;s10s12s13;d13;s1;s2;s3;s4;s5;s7;s8;s9;s10;s14;/rC:5.7912,-2.1047,0;4.7911,-2.1077,0;6.2936,-1.2401,0;4.2885,-1.2372,0;5.791,-.3696,0;4.7859,-.3637,0;;.868,-.4979,0;0,1.0058,0;.868,1.5137,0;3.2858,.5022,0;1.736,-.0013,0;2.6938,1.3168,0;4.2858,.5023,0;2.6938,-.3126,0;1.736,1.0058,0;3.0029,2.2678,0;6.0412,-2.5377,0;4.5418,-2.5411,0;6.7936,-1.2408,0;3.7885,-1.2387,0;6.0422,.0627,0;-.4327,-.2506,0;.8677,-.9979,0;-.4337,1.2545,0;.868,2.0137,0;4.5358,.9353,0;

Duplicates CHEMBL5191636_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191636_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191636_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191636_p0.sdf

Formula	C₁₄H₁₀N₂O
MW	222.25
InChIKey	XQPOCLIHTOCAQC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.46
logP	1.5193
PSA	34.36
MR	68.3665
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.04381
PM7_Total_Energy_ev	-2520.08713
PM7_Electronic_Energy_ev	-15424.82556
PM7_Dipole_Debye	1.97807
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.737
PM7_LUMO_Energy_ev	-1.474
PM7_COSMO_Area_square_ang	248.73
PM7_COSMO_Volue_cubic_ang	260.34
PM7_Electron_Affinity_ev	1.474
PM7_Ionization_Energy_ev	8.737
PM7_Energy_Gap_ev	7.263
PM7_Global_Hardness_ev	3.6315
PM7_Global_Softness_ev	0.2753683051080821
PM7_Chemical_Potential_ev	-5.1055
PM7_Electronigativity_ev	5.1055
PM7_Back_Donation_Energy_ev	-0.907875
PM7_Electrophilicity_ev	3.5888930538345036
OPENEYE_Name	(2~{Z})-2-benzylideneimidazo[1,2-a]pyridin-3-one
SMILES	c1ccc(cc1)C=C2C(=O)N3C=CC=CC3=N2
Canonical_SMILES	O=C1/C(=C/c2ccccc2)/N=c2n1cccc2
InChI	1/C14H10N2O/c17-14-12(10-11-6-2-1-3-7-11)15-13-8-4-5-9-16(13)14/h1-10H
InChI_3D	1S/C14H10N2O/c17-14-12(10-11-6-2-1-3-7-11)15-13-8-4-5-9-16(13)14/h1-10H/b12-10-
AuxInfo	1/0/N:1,2,3,7,9,4,5,8,10,14,6,11,12,13,15,16,17/E:(2,3)(6,7)/rA:27nCCCCCCCCCCCCCCNNOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;d9;;s8;s11;s6w11;s11d12;s10s12s13;d13;s1;s2;s3;s4;s5;s7;s8;s9;s10;s14;/rC:5.7912,-2.1047,0;4.7911,-2.1077,0;6.2936,-1.2401,0;4.2885,-1.2372,0;5.791,-.3696,0;4.7859,-.3637,0;;.868,-.4979,0;0,1.0058,0;.868,1.5137,0;3.2858,.5022,0;1.736,-.0013,0;2.6938,1.3168,0;4.2858,.5023,0;2.6938,-.3126,0;1.736,1.0058,0;3.0029,2.2678,0;6.0412,-2.5377,0;4.5418,-2.5411,0;6.7936,-1.2408,0;3.7885,-1.2387,0;6.0422,.0627,0;-.4327,-.2506,0;.8677,-.9979,0;-.4337,1.2545,0;.868,2.0137,0;4.5358,.9353,0;
Duplicates	CHEMBL5191636_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191636_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191636_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191636_p0.sdf