CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48980 (14136)

Formula C₉H₇NO

MW 145.16

InChIKey XCRPPAPDRUBKRJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.16

logP 1.9404

PSA 33.12

MR 43.766

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.3813

PM7_Total_Energy_ev -1680.79465

PM7_Electronic_Energy_ev -8340.08039

PM7_Dipole_Debye 1.95205

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.209

PM7_LUMO_Energy_ev -1.158

PM7_COSMO_Area_square_ang 171.02

PM7_COSMO_Volue_cubic_ang 170.52

PM7_Electron_Affinity_ev 1.158

PM7_Ionization_Energy_ev 9.209

PM7_Energy_Gap_ev 8.051

PM7_Global_Hardness_ev 4.0255

PM7_Global_Softness_ev 0.24841634579555336

PM7_Chemical_Potential_ev -5.1835

PM7_Electronigativity_ev 5.1835

PM7_Back_Donation_Energy_ev -1.006375

PM7_Electrophilicity_ev 3.337308688361694

OPENEYE_Name quinolin-7-ol

SMILES c1cc2ccc(cc2nc1)O

Canonical_SMILES Oc1ccc2c(c1)nccc2

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

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

AuxInfo 1/0/N:1,2,3,4,6,5,7,9,8,10,11/rA:18nCCCCCCCCCNOHHHHHHH/rB:d1;;d3;;s1;s2s3;s5d7;s4d5;d6s8;s9;s1;s2;s3;s4;s5;s6;s11;/rC:3.4805,-.0073,0;2.6039,-.5053,0;.8707,-.4993,0;;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;2.6125,1.5125,0;-.8675,1.5063,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8712,-.9993,0;-.4326,-.2506,0;.8707,2.0185,0;3.9191,1.2491,0;-1.2998,1.2551,0;

Duplicates ChEBI48980

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48980.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48980.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48980.sdf

Formula	C₉H₇NO
MW	145.16
InChIKey	XCRPPAPDRUBKRJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.16
logP	1.9404
PSA	33.12
MR	43.766
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.3813
PM7_Total_Energy_ev	-1680.79465
PM7_Electronic_Energy_ev	-8340.08039
PM7_Dipole_Debye	1.95205
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.209
PM7_LUMO_Energy_ev	-1.158
PM7_COSMO_Area_square_ang	171.02
PM7_COSMO_Volue_cubic_ang	170.52
PM7_Electron_Affinity_ev	1.158
PM7_Ionization_Energy_ev	9.209
PM7_Energy_Gap_ev	8.051
PM7_Global_Hardness_ev	4.0255
PM7_Global_Softness_ev	0.24841634579555336
PM7_Chemical_Potential_ev	-5.1835
PM7_Electronigativity_ev	5.1835
PM7_Back_Donation_Energy_ev	-1.006375
PM7_Electrophilicity_ev	3.337308688361694
OPENEYE_Name	quinolin-7-ol
SMILES	c1cc2ccc(cc2nc1)O
Canonical_SMILES	Oc1ccc2c(c1)nccc2
InChI	1/C9H7NO/c11-8-4-3-7-2-1-5-10-9(7)6-8/h1-6,11H
InChI_3D	1S/C9H7NO/c11-8-4-3-7-2-1-5-10-9(7)6-8/h1-6,11H
AuxInfo	1/0/N:1,2,3,4,6,5,7,9,8,10,11/rA:18nCCCCCCCCCNOHHHHHHH/rB:d1;;d3;;s1;s2s3;s5d7;s4d5;d6s8;s9;s1;s2;s3;s4;s5;s6;s11;/rC:3.4805,-.0073,0;2.6039,-.5053,0;.8707,-.4993,0;;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;2.6125,1.5125,0;-.8675,1.5063,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8712,-.9993,0;-.4326,-.2506,0;.8707,2.0185,0;3.9191,1.2491,0;-1.2998,1.2551,0;
Duplicates	ChEBI48980
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48980.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48980.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48980.sdf