CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183892 (98640)

Formula C₉H₉NO₂

MW 163.18

InChIKey UTTJAIFHRUAFED-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.08

logP 1.4149

PSA 49.33

MR 48.5647

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.28062

PM7_Total_Energy_ev -2004.39391

PM7_Electronic_Energy_ev -10519.18806

PM7_Dipole_Debye 4.20546

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.167

PM7_LUMO_Energy_ev -0.347

PM7_COSMO_Area_square_ang 184.22

PM7_COSMO_Volue_cubic_ang 186.16

PM7_Electron_Affinity_ev 0.347

PM7_Ionization_Energy_ev 9.167

PM7_Energy_Gap_ev 8.82

PM7_Global_Hardness_ev 4.41

PM7_Global_Softness_ev 0.22675736961451248

PM7_Chemical_Potential_ev -4.757

PM7_Electronigativity_ev 4.757

PM7_Back_Donation_Energy_ev -1.1025

PM7_Electrophilicity_ev 2.565651814058957

OPENEYE_Name 5-hydroxy-3,4-dihydro-1~{H}-quinolin-2-one

SMILES c1cc2c(c(c1)O)CCC(=O)N2

Canonical_SMILES Oc1cccc2c1CCC(=O)N2

InChI 1/C9H9NO2/c11-8-3-1-2-7-6(8)4-5-9(12)10-7/h1-3,11H,4-5H2,(H,10,12)/f/h10H

InChI_3D 1S/C9H9NO2/c11-8-3-1-2-7-6(8)4-5-9(12)10-7/h1-3,11H,4-5H2,(H,10,12)

AuxInfo 1/1/N:1,2,3,8,9,4,5,6,7,10,12,11/F:m/rA:21nCCCCCCCCCNOOHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s4;s7s8;s5s7;d7;s6;s1;s2;s3;s8;s8;s9;s9;s10;s12;/rC:0,1.0089,0;.8707,1.5185,0;;1.7371,0,0;1.7414,1.0089,0;.8707,-.4993,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;4.3535,1.4968,0;.8718,-1.4993,0;-.4338,1.2576,0;.8707,2.0185,0;-.4326,-.2506,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.614,2.0125,0;1.305,-1.7488,0;

Duplicates ChEBI183892

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183892.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183892.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183892.sdf

Formula	C₉H₉NO₂
MW	163.18
InChIKey	UTTJAIFHRUAFED-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.08
logP	1.4149
PSA	49.33
MR	48.5647
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.28062
PM7_Total_Energy_ev	-2004.39391
PM7_Electronic_Energy_ev	-10519.18806
PM7_Dipole_Debye	4.20546
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.167
PM7_LUMO_Energy_ev	-0.347
PM7_COSMO_Area_square_ang	184.22
PM7_COSMO_Volue_cubic_ang	186.16
PM7_Electron_Affinity_ev	0.347
PM7_Ionization_Energy_ev	9.167
PM7_Energy_Gap_ev	8.82
PM7_Global_Hardness_ev	4.41
PM7_Global_Softness_ev	0.22675736961451248
PM7_Chemical_Potential_ev	-4.757
PM7_Electronigativity_ev	4.757
PM7_Back_Donation_Energy_ev	-1.1025
PM7_Electrophilicity_ev	2.565651814058957
OPENEYE_Name	5-hydroxy-3,4-dihydro-1~{H}-quinolin-2-one
SMILES	c1cc2c(c(c1)O)CCC(=O)N2
Canonical_SMILES	Oc1cccc2c1CCC(=O)N2
InChI	1/C9H9NO2/c11-8-3-1-2-7-6(8)4-5-9(12)10-7/h1-3,11H,4-5H2,(H,10,12)/f/h10H
InChI_3D	1S/C9H9NO2/c11-8-3-1-2-7-6(8)4-5-9(12)10-7/h1-3,11H,4-5H2,(H,10,12)
AuxInfo	1/1/N:1,2,3,8,9,4,5,6,7,10,12,11/F:m/rA:21nCCCCCCCCCNOOHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s4;s7s8;s5s7;d7;s6;s1;s2;s3;s8;s8;s9;s9;s10;s12;/rC:0,1.0089,0;.8707,1.5185,0;;1.7371,0,0;1.7414,1.0089,0;.8707,-.4993,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;4.3535,1.4968,0;.8718,-1.4993,0;-.4338,1.2576,0;.8707,2.0185,0;-.4326,-.2506,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.614,2.0125,0;1.305,-1.7488,0;
Duplicates	ChEBI183892
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183892.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183892.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183892.sdf