CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16365_t0 (5589)

Formula C₉H₇NO

MW 145.16

InChIKey LISFMEBWQUVKPJ-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 1.54

logP 1.9404

PSA 33.12

MR 43.766

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.19178

PM7_Total_Energy_ev -1680.62966

PM7_Electronic_Energy_ev -8350.31869

PM7_Dipole_Debye 3.95273

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.156

PM7_LUMO_Energy_ev -1.145

PM7_COSMO_Area_square_ang 171.58

PM7_COSMO_Volue_cubic_ang 170.84

PM7_Electron_Affinity_ev 1.145

PM7_Ionization_Energy_ev 9.156

PM7_Energy_Gap_ev 8.011

PM7_Global_Hardness_ev 4.0055

PM7_Global_Softness_ev 0.24965672200724004

PM7_Chemical_Potential_ev -5.1505

PM7_Electronigativity_ev 5.1505

PM7_Back_Donation_Energy_ev -1.001375

PM7_Electrophilicity_ev 3.3114031019847707

OPENEYE_Name quinolin-2-ol

SMILES c1ccc2c(c1)ccc(n2)O

Canonical_SMILES Oc1ccc2c(n1)cccc2

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

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

AuxInfo 1/1/N:1,2,3,5,4,6,7,8,9,10,11/F:m/rA:18nCCCCCCCCCNOHHHHHHH/rB:d1;s1;;s2;d4;d3s4;d5s7;s6;s8d9;s9;s1;s2;s3;s4;s5;s6;s11;/rC:;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;3.4848,1.0014,0;2.6125,1.5125,0;4.3535,1.4968,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;.8707,2.0185,0;3.9121,-.2597,0;4.3561,1.9968,0;

Duplicates ChEBI16365_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16365_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16365_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16365_t0.sdf

Formula	C₉H₇NO
MW	145.16
InChIKey	LISFMEBWQUVKPJ-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	1.54
logP	1.9404
PSA	33.12
MR	43.766
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.19178
PM7_Total_Energy_ev	-1680.62966
PM7_Electronic_Energy_ev	-8350.31869
PM7_Dipole_Debye	3.95273
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.156
PM7_LUMO_Energy_ev	-1.145
PM7_COSMO_Area_square_ang	171.58
PM7_COSMO_Volue_cubic_ang	170.84
PM7_Electron_Affinity_ev	1.145
PM7_Ionization_Energy_ev	9.156
PM7_Energy_Gap_ev	8.011
PM7_Global_Hardness_ev	4.0055
PM7_Global_Softness_ev	0.24965672200724004
PM7_Chemical_Potential_ev	-5.1505
PM7_Electronigativity_ev	5.1505
PM7_Back_Donation_Energy_ev	-1.001375
PM7_Electrophilicity_ev	3.3114031019847707
OPENEYE_Name	quinolin-2-ol
SMILES	c1ccc2c(c1)ccc(n2)O
Canonical_SMILES	Oc1ccc2c(n1)cccc2
InChI	1/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)/f/h11H
InChI_3D	1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)
AuxInfo	1/1/N:1,2,3,5,4,6,7,8,9,10,11/F:m/rA:18nCCCCCCCCCNOHHHHHHH/rB:d1;s1;;s2;d4;d3s4;d5s7;s6;s8d9;s9;s1;s2;s3;s4;s5;s6;s11;/rC:;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;3.4848,1.0014,0;2.6125,1.5125,0;4.3535,1.4968,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;.8707,2.0185,0;3.9121,-.2597,0;4.3561,1.9968,0;
Duplicates	ChEBI16365_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16365_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16365_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16365_t0.sdf