CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108849_t0 (9472)

Formula C₁₂H₈N₂O

MW 196.21

InChIKey HPFOEWJXDNWCTH-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 1.74

logP 2.4886

PSA 46.01

MR 59.067

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.98167

PM7_Total_Energy_ev -2248.80355

PM7_Electronic_Energy_ev -13143.8073

PM7_Dipole_Debye 2.88743

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.119

PM7_LUMO_Energy_ev -1.358

PM7_COSMO_Area_square_ang 210.59

PM7_COSMO_Volue_cubic_ang 221.7

PM7_Electron_Affinity_ev 1.358

PM7_Ionization_Energy_ev 9.119

PM7_Energy_Gap_ev 7.761

PM7_Global_Hardness_ev 3.8805

PM7_Global_Softness_ev 0.2576987501610617

PM7_Chemical_Potential_ev -5.2385

PM7_Electronigativity_ev 5.2385

PM7_Back_Donation_Energy_ev -0.970125

PM7_Electrophilicity_ev 3.5358693789460123

OPENEYE_Name benzo[c][2,7]naphthyridin-5-ol

SMILES c1ccc2c(c1)c3ccncc3c(n2)O

Canonical_SMILES Oc1nc2ccccc2c2c1cncc2

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

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,9,8,10,11,12,13,14,15/F:m/rA:23nCCCCCCCCCCCCNNOHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s5s8;s7d9;d4s8;s10;s6d7;s11d12;s12;s1;s2;s3;s4;s5;s6;s7;s15;/rC:.4981,-.8737,0;;1.5058,-.8814,0;.5098,.866,0;3.5212,-.8973,0;4.5328,-.9029,0;4.5383,.8534,0;2.0078,-.0133,0;3.0202,-.024,0;3.5288,.8513,0;1.5098,.8605,0;3.0288,1.7326,0;5.0414,-.0275,0;2.0203,1.7335,0;3.5324,2.5965,0;.2453,-1.3051,0;-.5,.0035,0;1.754,-1.3155,0;.2628,1.3007,0;3.2694,-1.3293,0;4.781,-1.3369,0;4.7889,1.2861,0;3.2843,3.0306,0;

Duplicates CHEMBL108849_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108849_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108849_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108849_t0.sdf

Formula	C₁₂H₈N₂O
MW	196.21
InChIKey	HPFOEWJXDNWCTH-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	1.74
logP	2.4886
PSA	46.01
MR	59.067
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.98167
PM7_Total_Energy_ev	-2248.80355
PM7_Electronic_Energy_ev	-13143.8073
PM7_Dipole_Debye	2.88743
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.119
PM7_LUMO_Energy_ev	-1.358
PM7_COSMO_Area_square_ang	210.59
PM7_COSMO_Volue_cubic_ang	221.7
PM7_Electron_Affinity_ev	1.358
PM7_Ionization_Energy_ev	9.119
PM7_Energy_Gap_ev	7.761
PM7_Global_Hardness_ev	3.8805
PM7_Global_Softness_ev	0.2576987501610617
PM7_Chemical_Potential_ev	-5.2385
PM7_Electronigativity_ev	5.2385
PM7_Back_Donation_Energy_ev	-0.970125
PM7_Electrophilicity_ev	3.5358693789460123
OPENEYE_Name	benzo[c][2,7]naphthyridin-5-ol
SMILES	c1ccc2c(c1)c3ccncc3c(n2)O
Canonical_SMILES	Oc1nc2ccccc2c2c1cncc2
InChI	1/C12H8N2O/c15-12-10-7-13-6-5-8(10)9-3-1-2-4-11(9)14-12/h1-7H,(H,14,15)/f/h15H
InChI_3D	1S/C12H8N2O/c15-12-10-7-13-6-5-8(10)9-3-1-2-4-11(9)14-12/h1-7H,(H,14,15)
AuxInfo	1/1/N:1,2,3,4,5,6,7,9,8,10,11,12,13,14,15/F:m/rA:23nCCCCCCCCCCCCNNOHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s5s8;s7d9;d4s8;s10;s6d7;s11d12;s12;s1;s2;s3;s4;s5;s6;s7;s15;/rC:.4981,-.8737,0;;1.5058,-.8814,0;.5098,.866,0;3.5212,-.8973,0;4.5328,-.9029,0;4.5383,.8534,0;2.0078,-.0133,0;3.0202,-.024,0;3.5288,.8513,0;1.5098,.8605,0;3.0288,1.7326,0;5.0414,-.0275,0;2.0203,1.7335,0;3.5324,2.5965,0;.2453,-1.3051,0;-.5,.0035,0;1.754,-1.3155,0;.2628,1.3007,0;3.2694,-1.3293,0;4.781,-1.3369,0;4.7889,1.2861,0;3.2843,3.0306,0;
Duplicates	CHEMBL108849_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108849_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108849_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108849_t0.sdf