CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15815_t0 (5195)

Formula C₉H₇NO

MW 145.16

InChIKey PMZDQRJGMBOQBF-WXRBYKJCNA-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 9.05928

PM7_Total_Energy_ev -1680.8055

PM7_Electronic_Energy_ev -8419.62199

PM7_Dipole_Debye 2.49948

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.04

PM7_LUMO_Energy_ev -0.959

PM7_COSMO_Area_square_ang 170.12

PM7_COSMO_Volue_cubic_ang 169.94

PM7_Electron_Affinity_ev 0.959

PM7_Ionization_Energy_ev 9.04

PM7_Energy_Gap_ev 8.081

PM7_Global_Hardness_ev 4.0405

PM7_Global_Softness_ev 0.24749412201460216

PM7_Chemical_Potential_ev -4.9995

PM7_Electronigativity_ev 4.9995

PM7_Back_Donation_Energy_ev -1.010125

PM7_Electrophilicity_ev 3.0930578208142556

OPENEYE_Name quinolin-4-ol

SMILES c1ccc2c(c1)c(ccn2)O

Canonical_SMILES Oc1ccnc2c1cccc2

InChI 1/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11)/f/h11H

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11/F:m/rA:18nCCCCCCCCCNOHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6s8;s9;s1;s2;s3;s4;s5;s6;s11;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4805,-.0073,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;2.6125,1.5125,0;2.5983,-1.5053,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;3.9191,1.2491,0;3.0299,-1.7577,0;

Duplicates ChEBI15815_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15815_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15815_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15815_t0.sdf

Formula	C₉H₇NO
MW	145.16
InChIKey	PMZDQRJGMBOQBF-WXRBYKJCNA-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	9.05928
PM7_Total_Energy_ev	-1680.8055
PM7_Electronic_Energy_ev	-8419.62199
PM7_Dipole_Debye	2.49948
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.04
PM7_LUMO_Energy_ev	-0.959
PM7_COSMO_Area_square_ang	170.12
PM7_COSMO_Volue_cubic_ang	169.94
PM7_Electron_Affinity_ev	0.959
PM7_Ionization_Energy_ev	9.04
PM7_Energy_Gap_ev	8.081
PM7_Global_Hardness_ev	4.0405
PM7_Global_Softness_ev	0.24749412201460216
PM7_Chemical_Potential_ev	-4.9995
PM7_Electronigativity_ev	4.9995
PM7_Back_Donation_Energy_ev	-1.010125
PM7_Electrophilicity_ev	3.0930578208142556
OPENEYE_Name	quinolin-4-ol
SMILES	c1ccc2c(c1)c(ccn2)O
Canonical_SMILES	Oc1ccnc2c1cccc2
InChI	1/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11)/f/h11H
InChI_3D	1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11/F:m/rA:18nCCCCCCCCCNOHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6s8;s9;s1;s2;s3;s4;s5;s6;s11;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4805,-.0073,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;2.6125,1.5125,0;2.5983,-1.5053,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;3.9191,1.2491,0;3.0299,-1.7577,0;
Duplicates	ChEBI15815_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15815_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15815_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15815_t0.sdf