CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190021 (2532185)

Formula C₁₉H₁₇NO₂

MW 291.35

InChIKey IQVLJTMZBIWZJO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.6

logP 3.6518

PSA 42.23

MR 88.0997

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.1569

PM7_Total_Energy_ev -3338.38567

PM7_Electronic_Energy_ev -23666.79479

PM7_Dipole_Debye 4.05823

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.066

PM7_LUMO_Energy_ev -0.397

PM7_COSMO_Area_square_ang 324.83

PM7_COSMO_Volue_cubic_ang 356.36

PM7_Electron_Affinity_ev 0.397

PM7_Ionization_Energy_ev 9.066

PM7_Energy_Gap_ev 8.669

PM7_Global_Hardness_ev 4.3345

PM7_Global_Softness_ev 0.23070711731456917

PM7_Chemical_Potential_ev -4.7315

PM7_Electronigativity_ev 4.7315

PM7_Back_Donation_Energy_ev -1.083625

PM7_Electrophilicity_ev 2.582430759026416

OPENEYE_Name 1-hydroxy-4-methyl-6-[(4-phenylphenyl)methyl]pyridin-2-one

SMILES c1ccc(cc1)c2ccc(cc2)Cc3cc(cc(=O)n3O)C

Canonical_SMILES Cc1cc(Cc2ccc(cc2)c2ccccc2)n(c(=O)c1)O

InChI 1/C19H17NO2/c1-14-11-18(20(22)19(21)12-14)13-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-12,22H,13H2,1H3

InChI_3D 1S/C19H17NO2/c1-14-11-18(20(22)19(21)12-14)13-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-12,22H,13H2,1H3

AuxInfo 1/0/N:18,1,2,3,4,5,8,9,6,7,14,13,19,15,12,10,11,16,17,20,21,22/E:(3,4)(5,6)(7,8)(9,10)/rA:39nCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;;d13s14;d14;s13;s15;s12s16;s16s17;d17;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s18;s18;s18;s19;s19;s22;/rC:6.958,4.9951,0;6.958,3.9951,0;6.0949,5.5002,0;6.086,3.4951,0;5.2229,5.0002,0;4.3465,2.4976,0;3.4834,4.0027,0;3.4745,1.9976,0;2.6114,3.5027,0;5.214,3.9951,0;4.3465,3.4976,0;2.6025,2.4976,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;0,-1,0;1.735,2.0001,0;0,2.0104,0;-1.735,2.0001,0;0,3.0104,0;7.3918,5.2439,0;7.3906,3.7445,0;6.0971,6.0002,0;6.086,2.9951,0;4.7914,5.2527,0;4.7791,2.247,0;3.4856,4.5027,0;3.4745,1.4976,0;2.1799,3.7552,0;-1.3001,.2469,0;1.3001,.2469,0;.5,-1,0;0,-1.5,0;-.5,-1,0;1.9837,1.5664,0;1.4863,2.4339,0;-.433,3.2604,0;

Duplicates CHEMBL5190021

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190021.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190021.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190021.sdf

Formula	C₁₉H₁₇NO₂
MW	291.35
InChIKey	IQVLJTMZBIWZJO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.6
logP	3.6518
PSA	42.23
MR	88.0997
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.1569
PM7_Total_Energy_ev	-3338.38567
PM7_Electronic_Energy_ev	-23666.79479
PM7_Dipole_Debye	4.05823
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.066
PM7_LUMO_Energy_ev	-0.397
PM7_COSMO_Area_square_ang	324.83
PM7_COSMO_Volue_cubic_ang	356.36
PM7_Electron_Affinity_ev	0.397
PM7_Ionization_Energy_ev	9.066
PM7_Energy_Gap_ev	8.669
PM7_Global_Hardness_ev	4.3345
PM7_Global_Softness_ev	0.23070711731456917
PM7_Chemical_Potential_ev	-4.7315
PM7_Electronigativity_ev	4.7315
PM7_Back_Donation_Energy_ev	-1.083625
PM7_Electrophilicity_ev	2.582430759026416
OPENEYE_Name	1-hydroxy-4-methyl-6-[(4-phenylphenyl)methyl]pyridin-2-one
SMILES	c1ccc(cc1)c2ccc(cc2)Cc3cc(cc(=O)n3O)C
Canonical_SMILES	Cc1cc(Cc2ccc(cc2)c2ccccc2)n(c(=O)c1)O
InChI	1/C19H17NO2/c1-14-11-18(20(22)19(21)12-14)13-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-12,22H,13H2,1H3
InChI_3D	1S/C19H17NO2/c1-14-11-18(20(22)19(21)12-14)13-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-12,22H,13H2,1H3
AuxInfo	1/0/N:18,1,2,3,4,5,8,9,6,7,14,13,19,15,12,10,11,16,17,20,21,22/E:(3,4)(5,6)(7,8)(9,10)/rA:39nCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;;d13s14;d14;s13;s15;s12s16;s16s17;d17;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s18;s18;s18;s19;s19;s22;/rC:6.958,4.9951,0;6.958,3.9951,0;6.0949,5.5002,0;6.086,3.4951,0;5.2229,5.0002,0;4.3465,2.4976,0;3.4834,4.0027,0;3.4745,1.9976,0;2.6114,3.5027,0;5.214,3.9951,0;4.3465,3.4976,0;2.6025,2.4976,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;0,-1,0;1.735,2.0001,0;0,2.0104,0;-1.735,2.0001,0;0,3.0104,0;7.3918,5.2439,0;7.3906,3.7445,0;6.0971,6.0002,0;6.086,2.9951,0;4.7914,5.2527,0;4.7791,2.247,0;3.4856,4.5027,0;3.4745,1.4976,0;2.1799,3.7552,0;-1.3001,.2469,0;1.3001,.2469,0;.5,-1,0;0,-1.5,0;-.5,-1,0;1.9837,1.5664,0;1.4863,2.4339,0;-.433,3.2604,0;
Duplicates	CHEMBL5190021
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190021.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190021.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190021.sdf