CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194726 (107903)

Formula C₉H₉NO

MW 147.18

InChIKey TZOYXRMEFDYWDQ-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 21

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 0.97

logP 1.7093

PSA 29.1

MR 46.5417

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.98942

PM7_Total_Energy_ev -1708.97809

PM7_Electronic_Energy_ev -8866.40759

PM7_Dipole_Debye 3.37049

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.015

PM7_LUMO_Energy_ev -0.208

PM7_COSMO_Area_square_ang 176.36

PM7_COSMO_Volue_cubic_ang 176.3

PM7_Electron_Affinity_ev 0.208

PM7_Ionization_Energy_ev 9.015

PM7_Energy_Gap_ev 8.807

PM7_Global_Hardness_ev 4.4035

PM7_Global_Softness_ev 0.22709208584080845

PM7_Chemical_Potential_ev -4.6115

PM7_Electronigativity_ev 4.6115

PM7_Back_Donation_Energy_ev -1.100875

PM7_Electrophilicity_ev 2.4146624560009085

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

SMILES c1ccc2c(c1)CCC(=O)N2

Canonical_SMILES O=C1CCc2c(N1)cccc2

InChI 1/C9H9NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-4H,5-6H2,(H,10,11)/f/h10H

InChI_3D 1S/C9H9NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-4H,5-6H2,(H,10,11)

AuxInfo 1/1/N:1,2,3,4,8,9,5,6,7,10,11/F:m/rA:20nCCCCCCCCCNOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s7s8;s6s7;d7;s1;s2;s3;s4;s8;s8;s9;s9;s10;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;4.3535,1.4968,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.614,2.0125,0;

Duplicates ChEBI194726

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194726.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194726.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194726.sdf

Formula	C₉H₉NO
MW	147.18
InChIKey	TZOYXRMEFDYWDQ-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	21
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	0.97
logP	1.7093
PSA	29.1
MR	46.5417
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.98942
PM7_Total_Energy_ev	-1708.97809
PM7_Electronic_Energy_ev	-8866.40759
PM7_Dipole_Debye	3.37049
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.015
PM7_LUMO_Energy_ev	-0.208
PM7_COSMO_Area_square_ang	176.36
PM7_COSMO_Volue_cubic_ang	176.3
PM7_Electron_Affinity_ev	0.208
PM7_Ionization_Energy_ev	9.015
PM7_Energy_Gap_ev	8.807
PM7_Global_Hardness_ev	4.4035
PM7_Global_Softness_ev	0.22709208584080845
PM7_Chemical_Potential_ev	-4.6115
PM7_Electronigativity_ev	4.6115
PM7_Back_Donation_Energy_ev	-1.100875
PM7_Electrophilicity_ev	2.4146624560009085
OPENEYE_Name	3,4-dihydro-1~{H}-quinolin-2-one
SMILES	c1ccc2c(c1)CCC(=O)N2
Canonical_SMILES	O=C1CCc2c(N1)cccc2
InChI	1/C9H9NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-4H,5-6H2,(H,10,11)/f/h10H
InChI_3D	1S/C9H9NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-4H,5-6H2,(H,10,11)
AuxInfo	1/1/N:1,2,3,4,8,9,5,6,7,10,11/F:m/rA:20nCCCCCCCCCNOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s7s8;s6s7;d7;s1;s2;s3;s4;s8;s8;s9;s9;s10;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;4.3535,1.4968,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.614,2.0125,0;
Duplicates	ChEBI194726
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194726.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194726.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194726.sdf