CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107738_t1 (8281)

Formula C₁₂H₈N₂O

MW 196.21

InChIKey JPHOMKGRECYZES-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 25

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.85

logP 2.0763

PSA 45.75

MR 59.8697

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.54643

PM7_Total_Energy_ev -2249.25539

PM7_Electronic_Energy_ev -13109.61637

PM7_Dipole_Debye 5.65426

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.104

PM7_LUMO_Energy_ev -1.108

PM7_COSMO_Area_square_ang 212.1

PM7_COSMO_Volue_cubic_ang 222.01

PM7_Electron_Affinity_ev 1.108

PM7_Ionization_Energy_ev 9.104

PM7_Energy_Gap_ev 7.996

PM7_Global_Hardness_ev 3.998

PM7_Global_Softness_ev 0.25012506253126565

PM7_Chemical_Potential_ev -5.106

PM7_Electronigativity_ev 5.106

PM7_Back_Donation_Energy_ev -0.9995

PM7_Electrophilicity_ev 3.260534767383692

OPENEYE_Name 6~{H}-benzo[f][1,7]naphthyridin-5-one

SMILES c1ccc2c(c1)c3cccnc3c(=O)[nH]2

Canonical_SMILES O=c1[nH]c2ccccc2c2c1nccc2

InChI 1/C12H8N2O/c15-12-11-9(5-3-7-13-11)8-4-1-2-6-10(8)14-12/h1-7H,(H,14,15)/f/h14H

InChI_3D 1S/C12H8N2O/c15-12-11-9(5-3-7-13-11)8-4-1-2-6-10(8)14-12/h1-7H,(H,14,15)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/F:m/rA:23nCCCCCCCCCCCCNNOHHHHHHHH/rB:d1;;s1;d3;s2;s3;d4;s5s8;d6s8;d9;s11;d7s11;s10s12;d12;s1;s2;s3;s4;s5;s6;s7;s14;/rC:-.5086,-.8754,0;;-4.5433,-.8462,0;-1.5202,-.8698,0;-3.5356,-.8539,0;-.5031,.8809,0;-5.0414,.0275,0;-2.0212,.0035,0;-3.0336,.0142,0;-1.5126,.8788,0;-3.5316,.888,0;-3.0211,1.761,0;-4.5316,.8935,0;-2.0126,1.7601,0;-3.5183,2.6286,0;-.2604,-1.3094,0;.5,-.0019,0;-4.7961,-1.2776,0;-1.772,-1.3018,0;-3.2874,-1.288,0;-.2525,1.3136,0;-5.5414,.031,0;-1.7608,2.1921,0;

Duplicates CHEMBL107738_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107738_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107738_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107738_t1.sdf

Formula	C₁₂H₈N₂O
MW	196.21
InChIKey	JPHOMKGRECYZES-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	25
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.85
logP	2.0763
PSA	45.75
MR	59.8697
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.54643
PM7_Total_Energy_ev	-2249.25539
PM7_Electronic_Energy_ev	-13109.61637
PM7_Dipole_Debye	5.65426
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.104
PM7_LUMO_Energy_ev	-1.108
PM7_COSMO_Area_square_ang	212.1
PM7_COSMO_Volue_cubic_ang	222.01
PM7_Electron_Affinity_ev	1.108
PM7_Ionization_Energy_ev	9.104
PM7_Energy_Gap_ev	7.996
PM7_Global_Hardness_ev	3.998
PM7_Global_Softness_ev	0.25012506253126565
PM7_Chemical_Potential_ev	-5.106
PM7_Electronigativity_ev	5.106
PM7_Back_Donation_Energy_ev	-0.9995
PM7_Electrophilicity_ev	3.260534767383692
OPENEYE_Name	6~{H}-benzo[f][1,7]naphthyridin-5-one
SMILES	c1ccc2c(c1)c3cccnc3c(=O)[nH]2
Canonical_SMILES	O=c1[nH]c2ccccc2c2c1nccc2
InChI	1/C12H8N2O/c15-12-11-9(5-3-7-13-11)8-4-1-2-6-10(8)14-12/h1-7H,(H,14,15)/f/h14H
InChI_3D	1S/C12H8N2O/c15-12-11-9(5-3-7-13-11)8-4-1-2-6-10(8)14-12/h1-7H,(H,14,15)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/F:m/rA:23nCCCCCCCCCCCCNNOHHHHHHHH/rB:d1;;s1;d3;s2;s3;d4;s5s8;d6s8;d9;s11;d7s11;s10s12;d12;s1;s2;s3;s4;s5;s6;s7;s14;/rC:-.5086,-.8754,0;;-4.5433,-.8462,0;-1.5202,-.8698,0;-3.5356,-.8539,0;-.5031,.8809,0;-5.0414,.0275,0;-2.0212,.0035,0;-3.0336,.0142,0;-1.5126,.8788,0;-3.5316,.888,0;-3.0211,1.761,0;-4.5316,.8935,0;-2.0126,1.7601,0;-3.5183,2.6286,0;-.2604,-1.3094,0;.5,-.0019,0;-4.7961,-1.2776,0;-1.772,-1.3018,0;-3.2874,-1.288,0;-.2525,1.3136,0;-5.5414,.031,0;-1.7608,2.1921,0;
Duplicates	CHEMBL107738_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107738_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107738_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107738_t1.sdf