CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191870_p0 (2534210)

Formula C₁₅H₁₂N₂O

MW 236.27

InChIKey JFMPTNICJGNUMB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 32

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 2.52

logP 1.8277

PSA 34.36

MR 73.3325

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.92047

PM7_Total_Energy_ev -2670.21546

PM7_Electronic_Energy_ev -17027.00491

PM7_Dipole_Debye 2.79133

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.618

PM7_LUMO_Energy_ev -1.418

PM7_COSMO_Area_square_ang 267.72

PM7_COSMO_Volue_cubic_ang 282.11

PM7_Electron_Affinity_ev 1.418

PM7_Ionization_Energy_ev 8.618

PM7_Energy_Gap_ev 7.2

PM7_Global_Hardness_ev 3.6

PM7_Global_Softness_ev 0.2777777777777778

PM7_Chemical_Potential_ev -5.018

PM7_Electronigativity_ev 5.018

PM7_Back_Donation_Energy_ev -0.9

PM7_Electrophilicity_ev 3.4972672222222223

OPENEYE_Name (2~{Z})-2-benzylidene-6-methyl-imidazo[1,2-a]pyridin-3-one

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

Canonical_SMILES Cc1ccc2=N/C(=Cc3ccccc3)/C(=O)n2c1

InChI 1/C15H12N2O/c1-11-7-8-14-16-13(15(18)17(14)10-11)9-12-5-3-2-4-6-12/h2-10H,1H3

InChI_3D 1S/C15H12N2O/c1-11-7-8-14-16-13(15(18)17(14)10-11)9-12-5-3-2-4-6-12/h2-10H,1H3/b13-9-

AuxInfo 1/0/N:15,1,2,3,4,5,7,8,14,9,10,6,11,12,13,16,17,18/E:(3,4)(5,6)/rA:30nCCCCCCCCCCCCCCCNNOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s7d9;;s8;s11;s6w11;s10;s11d12;s9s12s13;d13;s1;s2;s3;s4;s5;s7;s8;s9;s14;s15;s15;s15;/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;.868,1.5137,0;0,1.0058,0;3.2858,.5022,0;1.736,-.0013,0;2.6938,1.3168,0;4.2858,.5023,0;-.8675,1.5033,0;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;.868,2.0137,0;4.5358,.9353,0;-1.1162,1.0695,0;-.6187,1.937,0;-1.3012,1.752,0;

Duplicates CHEMBL5191870_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191870_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191870_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191870_p0.sdf

Formula	C₁₅H₁₂N₂O
MW	236.27
InChIKey	JFMPTNICJGNUMB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	32
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	2.52
logP	1.8277
PSA	34.36
MR	73.3325
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.92047
PM7_Total_Energy_ev	-2670.21546
PM7_Electronic_Energy_ev	-17027.00491
PM7_Dipole_Debye	2.79133
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.618
PM7_LUMO_Energy_ev	-1.418
PM7_COSMO_Area_square_ang	267.72
PM7_COSMO_Volue_cubic_ang	282.11
PM7_Electron_Affinity_ev	1.418
PM7_Ionization_Energy_ev	8.618
PM7_Energy_Gap_ev	7.2
PM7_Global_Hardness_ev	3.6
PM7_Global_Softness_ev	0.2777777777777778
PM7_Chemical_Potential_ev	-5.018
PM7_Electronigativity_ev	5.018
PM7_Back_Donation_Energy_ev	-0.9
PM7_Electrophilicity_ev	3.4972672222222223
OPENEYE_Name	(2~{Z})-2-benzylidene-6-methyl-imidazo[1,2-a]pyridin-3-one
SMILES	c1ccc(cc1)C=C2C(=O)N3C=C(C=CC3=N2)C
Canonical_SMILES	Cc1ccc2=N/C(=Cc3ccccc3)/C(=O)n2c1
InChI	1/C15H12N2O/c1-11-7-8-14-16-13(15(18)17(14)10-11)9-12-5-3-2-4-6-12/h2-10H,1H3
InChI_3D	1S/C15H12N2O/c1-11-7-8-14-16-13(15(18)17(14)10-11)9-12-5-3-2-4-6-12/h2-10H,1H3/b13-9-
AuxInfo	1/0/N:15,1,2,3,4,5,7,8,14,9,10,6,11,12,13,16,17,18/E:(3,4)(5,6)/rA:30nCCCCCCCCCCCCCCCNNOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s7d9;;s8;s11;s6w11;s10;s11d12;s9s12s13;d13;s1;s2;s3;s4;s5;s7;s8;s9;s14;s15;s15;s15;/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;.868,1.5137,0;0,1.0058,0;3.2858,.5022,0;1.736,-.0013,0;2.6938,1.3168,0;4.2858,.5023,0;-.8675,1.5033,0;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;.868,2.0137,0;4.5358,.9353,0;-1.1162,1.0695,0;-.6187,1.937,0;-1.3012,1.752,0;
Duplicates	CHEMBL5191870_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191870_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191870_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191870_p0.sdf