CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17715_t1 (6575)

Formula C₉H₇NO₂

MW 161.16

InChIKey ZXZKYYHTWHJHFT-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 20

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 0.67

logP 1.2337

PSA 53.09

MR 46.5917

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.47584

PM7_Total_Energy_ev -1976.53299

PM7_Electronic_Energy_ev -10005.00267

PM7_Dipole_Debye 3.59846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.227

PM7_LUMO_Energy_ev -1.041

PM7_COSMO_Area_square_ang 179.76

PM7_COSMO_Volue_cubic_ang 182.13

PM7_Electron_Affinity_ev 1.041

PM7_Ionization_Energy_ev 9.227

PM7_Energy_Gap_ev 8.186

PM7_Global_Hardness_ev 4.093

PM7_Global_Softness_ev 0.2443195699975568

PM7_Chemical_Potential_ev -5.134

PM7_Electronigativity_ev 5.134

PM7_Back_Donation_Energy_ev -1.02325

PM7_Electrophilicity_ev 3.219882237967261

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

SMILES c1cc2ccc(=O)[nH]c2c(c1)O

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

InChI 1/C9H7NO2/c11-7-3-1-2-6-4-5-8(12)10-9(6)7/h1-5,11H,(H,10,12)/f/h10H

InChI_3D 1S/C9H7NO2/c11-7-3-1-2-6-4-5-8(12)10-9(6)7/h1-5,11H,(H,10,12)

AuxInfo 1/1/N:1,2,4,3,5,6,8,9,7,10,11,12/F:m/rA:19nCCCCCCCCCNOOHHHHHHH/rB:d1;;s1;d3;s2s3;d6;d4s7;s5;s7s9;s8;d9;s1;s2;s3;s4;s5;s10;s11;/rC:;.8707,-.4993,0;2.6039,-.5053,0;0,1.0089,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;3.4848,1.0014,0;2.6125,1.5125,0;.8707,2.5185,0;4.3535,1.4968,0;-.4326,-.2506,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4338,1.2576,0;3.9121,-.2597,0;2.614,2.0125,0;.4377,2.7685,0;

Duplicates ChEBI17715_t1;ChEBI48988

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17715_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17715_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17715_t1.sdf

Formula	C₉H₇NO₂
MW	161.16
InChIKey	ZXZKYYHTWHJHFT-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	20
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	0.67
logP	1.2337
PSA	53.09
MR	46.5917
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.47584
PM7_Total_Energy_ev	-1976.53299
PM7_Electronic_Energy_ev	-10005.00267
PM7_Dipole_Debye	3.59846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.227
PM7_LUMO_Energy_ev	-1.041
PM7_COSMO_Area_square_ang	179.76
PM7_COSMO_Volue_cubic_ang	182.13
PM7_Electron_Affinity_ev	1.041
PM7_Ionization_Energy_ev	9.227
PM7_Energy_Gap_ev	8.186
PM7_Global_Hardness_ev	4.093
PM7_Global_Softness_ev	0.2443195699975568
PM7_Chemical_Potential_ev	-5.134
PM7_Electronigativity_ev	5.134
PM7_Back_Donation_Energy_ev	-1.02325
PM7_Electrophilicity_ev	3.219882237967261
OPENEYE_Name	8-hydroxy-1~{H}-quinolin-2-one
SMILES	c1cc2ccc(=O)[nH]c2c(c1)O
Canonical_SMILES	O=c1ccc2c([nH]1)c(O)ccc2
InChI	1/C9H7NO2/c11-7-3-1-2-6-4-5-8(12)10-9(6)7/h1-5,11H,(H,10,12)/f/h10H
InChI_3D	1S/C9H7NO2/c11-7-3-1-2-6-4-5-8(12)10-9(6)7/h1-5,11H,(H,10,12)
AuxInfo	1/1/N:1,2,4,3,5,6,8,9,7,10,11,12/F:m/rA:19nCCCCCCCCCNOOHHHHHHH/rB:d1;;s1;d3;s2s3;d6;d4s7;s5;s7s9;s8;d9;s1;s2;s3;s4;s5;s10;s11;/rC:;.8707,-.4993,0;2.6039,-.5053,0;0,1.0089,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;3.4848,1.0014,0;2.6125,1.5125,0;.8707,2.5185,0;4.3535,1.4968,0;-.4326,-.2506,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4338,1.2576,0;3.9121,-.2597,0;2.614,2.0125,0;.4377,2.7685,0;
Duplicates	ChEBI17715_t1;ChEBI48988
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17715_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17715_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17715_t1.sdf