CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48990 (14144)

Formula C₉H₆ClNO

MW 179.61

InChIKey JNXUGJMCFLONJN-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 12

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 2.17

logP 2.1815

PSA 32.86

MR 49.5787

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.12237

PM7_Total_Energy_ev -1934.86202

PM7_Electronic_Energy_ev -9759.81827

PM7_Dipole_Debye 4.87081

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.414

PM7_LUMO_Energy_ev -1.221

PM7_COSMO_Area_square_ang 189.07

PM7_COSMO_Volue_cubic_ang 192.34

PM7_Electron_Affinity_ev 1.221

PM7_Ionization_Energy_ev 9.414

PM7_Energy_Gap_ev 8.193

PM7_Global_Hardness_ev 4.0965

PM7_Global_Softness_ev 0.24411082631514708

PM7_Chemical_Potential_ev -5.3175

PM7_Electronigativity_ev 5.3175

PM7_Back_Donation_Energy_ev -1.024125

PM7_Electrophilicity_ev 3.45121521420725

OPENEYE_Name 8-chloro-1~{H}-quinolin-2-one

SMILES c1cc2c(c(c1)Cl)[nH]c(=O)cc2

Canonical_SMILES O=c1ccc2c([nH]1)c(Cl)ccc2

InChI 1/C9H6ClNO/c10-7-3-1-2-6-4-5-8(12)11-9(6)7/h1-5H,(H,11,12)/f/h11H

InChI_3D 1S/C9H6ClNO/c10-7-3-1-2-6-4-5-8(12)11-9(6)7/h1-5H,(H,11,12)

AuxInfo 1/1/N:1,2,3,7,8,4,6,9,5,12,10,11/F:m/rA:18nCCCCCCCCCNOClHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;d7;s8;s5s9;d9;s6;s1;s2;s3;s7;s8;s10;/rC:;.8707,-.4993,0;0,1.0089,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;2.6125,1.5125,0;4.3535,1.4968,0;.8707,2.5185,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.614,2.0125,0;

Duplicates ChEBI48990

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48990.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48990.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48990.sdf

Formula	C₉H₆ClNO
MW	179.61
InChIKey	JNXUGJMCFLONJN-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	12
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	2.17
logP	2.1815
PSA	32.86
MR	49.5787
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.12237
PM7_Total_Energy_ev	-1934.86202
PM7_Electronic_Energy_ev	-9759.81827
PM7_Dipole_Debye	4.87081
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.414
PM7_LUMO_Energy_ev	-1.221
PM7_COSMO_Area_square_ang	189.07
PM7_COSMO_Volue_cubic_ang	192.34
PM7_Electron_Affinity_ev	1.221
PM7_Ionization_Energy_ev	9.414
PM7_Energy_Gap_ev	8.193
PM7_Global_Hardness_ev	4.0965
PM7_Global_Softness_ev	0.24411082631514708
PM7_Chemical_Potential_ev	-5.3175
PM7_Electronigativity_ev	5.3175
PM7_Back_Donation_Energy_ev	-1.024125
PM7_Electrophilicity_ev	3.45121521420725
OPENEYE_Name	8-chloro-1~{H}-quinolin-2-one
SMILES	c1cc2c(c(c1)Cl)[nH]c(=O)cc2
Canonical_SMILES	O=c1ccc2c([nH]1)c(Cl)ccc2
InChI	1/C9H6ClNO/c10-7-3-1-2-6-4-5-8(12)11-9(6)7/h1-5H,(H,11,12)/f/h11H
InChI_3D	1S/C9H6ClNO/c10-7-3-1-2-6-4-5-8(12)11-9(6)7/h1-5H,(H,11,12)
AuxInfo	1/1/N:1,2,3,7,8,4,6,9,5,12,10,11/F:m/rA:18nCCCCCCCCCNOClHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;d7;s8;s5s9;d9;s6;s1;s2;s3;s7;s8;s10;/rC:;.8707,-.4993,0;0,1.0089,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;2.6125,1.5125,0;4.3535,1.4968,0;.8707,2.5185,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.614,2.0125,0;
Duplicates	ChEBI48990
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48990.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48990.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48990.sdf