CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15815_t1 (5196)

Formula C₉H₇NO

MW 145.16

InChIKey PMZDQRJGMBOQBF-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.18

logP 1.5281

PSA 32.86

MR 44.5687

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.53838

PM7_Total_Energy_ev -1681.04385

PM7_Electronic_Energy_ev -8400.38571

PM7_Dipole_Debye 5.75846

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.844

PM7_LUMO_Energy_ev -0.55

PM7_COSMO_Area_square_ang 170.56

PM7_COSMO_Volue_cubic_ang 169.93

PM7_Electron_Affinity_ev 0.55

PM7_Ionization_Energy_ev 8.844

PM7_Energy_Gap_ev 8.294

PM7_Global_Hardness_ev 4.147

PM7_Global_Softness_ev 0.24113817217265493

PM7_Chemical_Potential_ev -4.697

PM7_Electronigativity_ev 4.697

PM7_Back_Donation_Energy_ev -1.03675

PM7_Electrophilicity_ev 2.659972148541114

OPENEYE_Name 1~{H}-quinolin-4-one

SMILES c1ccc2c(c1)c(=O)cc[nH]2

Canonical_SMILES O=c1cc[nH]c2c1cccc2

InChI 1/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11)/f/h10H

InChI_3D 1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11/F:m/rA:18nCCCCCCCCCNOHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;s5s7;s6s8;d9;s1;s2;s3;s4;s5;s6;s10;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4805,-.0073,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;2.6125,1.5125,0;2.5983,-1.5053,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;3.9191,1.2491,0;2.614,2.0125,0;

Duplicates ChEBI15815_t1;ChEBI155900

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15815_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15815_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15815_t1.sdf

Formula	C₉H₇NO
MW	145.16
InChIKey	PMZDQRJGMBOQBF-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.18
logP	1.5281
PSA	32.86
MR	44.5687
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.53838
PM7_Total_Energy_ev	-1681.04385
PM7_Electronic_Energy_ev	-8400.38571
PM7_Dipole_Debye	5.75846
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.844
PM7_LUMO_Energy_ev	-0.55
PM7_COSMO_Area_square_ang	170.56
PM7_COSMO_Volue_cubic_ang	169.93
PM7_Electron_Affinity_ev	0.55
PM7_Ionization_Energy_ev	8.844
PM7_Energy_Gap_ev	8.294
PM7_Global_Hardness_ev	4.147
PM7_Global_Softness_ev	0.24113817217265493
PM7_Chemical_Potential_ev	-4.697
PM7_Electronigativity_ev	4.697
PM7_Back_Donation_Energy_ev	-1.03675
PM7_Electrophilicity_ev	2.659972148541114
OPENEYE_Name	1~{H}-quinolin-4-one
SMILES	c1ccc2c(c1)c(=O)cc[nH]2
Canonical_SMILES	O=c1cc[nH]c2c1cccc2
InChI	1/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11)/f/h10H
InChI_3D	1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11/F:m/rA:18nCCCCCCCCCNOHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;s5s7;s6s8;d9;s1;s2;s3;s4;s5;s6;s10;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4805,-.0073,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;2.6125,1.5125,0;2.5983,-1.5053,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;3.9191,1.2491,0;2.614,2.0125,0;
Duplicates	ChEBI15815_t1;ChEBI155900
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15815_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15815_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15815_t1.sdf