CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109064_t0 (9716)

Formula C₁₂H₈N₂O

MW 196.21

InChIKey JMTLQELGMAHUEB-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 25

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.63

logP 2.4886

PSA 46.01

MR 59.067

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.7068

PM7_Total_Energy_ev -2248.72931

PM7_Electronic_Energy_ev -13183.42073

PM7_Dipole_Debye 1.5974

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.043

PM7_LUMO_Energy_ev -1.312

PM7_COSMO_Area_square_ang 210.66

PM7_COSMO_Volue_cubic_ang 220.87

PM7_Electron_Affinity_ev 1.312

PM7_Ionization_Energy_ev 9.043

PM7_Energy_Gap_ev 7.731

PM7_Global_Hardness_ev 3.8655

PM7_Global_Softness_ev 0.2586987453110852

PM7_Chemical_Potential_ev -5.1775

PM7_Electronigativity_ev 5.1775

PM7_Back_Donation_Energy_ev -0.966375

PM7_Electrophilicity_ev 3.4674047665243823

OPENEYE_Name benzo[h][1,6]naphthyridin-5-ol

SMILES c1ccc2c(c1)c3c(cccn3)c(n2)O

Canonical_SMILES Oc1nc2ccccc2c2c1cccn2

InChI 1/C12H8N2O/c15-12-9-5-3-7-13-11(9)8-4-1-2-6-10(8)14-12/h1-7H,(H,14,15)/f/h15H

InChI_3D 1S/C12H8N2O/c15-12-9-5-3-7-13-11(9)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;s5;d6s8;s8d9;s9;d7s11;s10d12;s12;s1;s2;s3;s4;s5;s6;s7;s15;/rC:.4981,-.8737,0;;5.0414,-.0275,0;1.5058,-.8814,0;4.5383,.8534,0;.5098,.866,0;4.5328,-.9029,0;2.0078,-.0133,0;3.5288,.8513,0;1.5098,.8605,0;3.0202,-.024,0;3.0288,1.7326,0;3.5212,-.8973,0;2.0203,1.7335,0;3.5324,2.5965,0;.2453,-1.3051,0;-.5,.0035,0;5.5414,-.0294,0;1.754,-1.3155,0;4.7889,1.2861,0;.2628,1.3007,0;4.781,-1.3369,0;3.2843,3.0306,0;

Duplicates CHEMBL109064_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109064_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109064_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109064_t0.sdf

Formula	C₁₂H₈N₂O
MW	196.21
InChIKey	JMTLQELGMAHUEB-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	25
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.63
logP	2.4886
PSA	46.01
MR	59.067
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.7068
PM7_Total_Energy_ev	-2248.72931
PM7_Electronic_Energy_ev	-13183.42073
PM7_Dipole_Debye	1.5974
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.043
PM7_LUMO_Energy_ev	-1.312
PM7_COSMO_Area_square_ang	210.66
PM7_COSMO_Volue_cubic_ang	220.87
PM7_Electron_Affinity_ev	1.312
PM7_Ionization_Energy_ev	9.043
PM7_Energy_Gap_ev	7.731
PM7_Global_Hardness_ev	3.8655
PM7_Global_Softness_ev	0.2586987453110852
PM7_Chemical_Potential_ev	-5.1775
PM7_Electronigativity_ev	5.1775
PM7_Back_Donation_Energy_ev	-0.966375
PM7_Electrophilicity_ev	3.4674047665243823
OPENEYE_Name	benzo[h][1,6]naphthyridin-5-ol
SMILES	c1ccc2c(c1)c3c(cccn3)c(n2)O
Canonical_SMILES	Oc1nc2ccccc2c2c1cccn2
InChI	1/C12H8N2O/c15-12-9-5-3-7-13-11(9)8-4-1-2-6-10(8)14-12/h1-7H,(H,14,15)/f/h15H
InChI_3D	1S/C12H8N2O/c15-12-9-5-3-7-13-11(9)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;s5;d6s8;s8d9;s9;d7s11;s10d12;s12;s1;s2;s3;s4;s5;s6;s7;s15;/rC:.4981,-.8737,0;;5.0414,-.0275,0;1.5058,-.8814,0;4.5383,.8534,0;.5098,.866,0;4.5328,-.9029,0;2.0078,-.0133,0;3.5288,.8513,0;1.5098,.8605,0;3.0202,-.024,0;3.0288,1.7326,0;3.5212,-.8973,0;2.0203,1.7335,0;3.5324,2.5965,0;.2453,-1.3051,0;-.5,.0035,0;5.5414,-.0294,0;1.754,-1.3155,0;4.7889,1.2861,0;.2628,1.3007,0;4.781,-1.3369,0;3.2843,3.0306,0;
Duplicates	CHEMBL109064_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109064_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109064_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109064_t0.sdf