CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18311 (6947)

Formula C₁₀H₇NO₂

MW 173.17

InChIKey VQMSRUREDGBWKT-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.06

logP 1.933

PSA 50.19

MR 48.7023

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.39642

PM7_Total_Energy_ev -2099.00733

PM7_Electronic_Energy_ev -10999.62546

PM7_Dipole_Debye 0.93218

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.468

PM7_LUMO_Energy_ev -1.643

PM7_COSMO_Area_square_ang 190.2

PM7_COSMO_Volue_cubic_ang 194.05

PM7_Electron_Affinity_ev 1.643

PM7_Ionization_Energy_ev 9.468

PM7_Energy_Gap_ev 7.825

PM7_Global_Hardness_ev 3.9125

PM7_Global_Softness_ev 0.25559105431309903

PM7_Chemical_Potential_ev -5.5555

PM7_Electronigativity_ev 5.5555

PM7_Back_Donation_Energy_ev -0.978125

PM7_Electrophilicity_ev 3.9442275079872204

OPENEYE_Name quinoline-4-carboxylic acid

SMILES c1ccc2c(c1)c(ccn2)C(=O)O

Canonical_SMILES OC(=O)c1ccnc2c1cccc2

InChI 1/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13)/f/h12H

InChI_3D 1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(12,13)/F:1,2,3,4,5,6,7,8,9,10,11,13,12/rA:20nCCCCCCCCCCNOOHHHHHHH/rB:d1;s1;s2;;s5;d3;d5s7;d4s7;s8;d6s9;d10;s10;s1;s2;s3;s4;s5;s6;s13;/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;2.6039,-.5053,0;1.7414,1.0089,0;2.5983,-1.5053,0;2.6125,1.5125,0;1.7295,-2.0004,0;3.4615,-2.0101,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;3.9191,1.2491,0;3.4588,-2.5101,0;

Duplicates ChEBI18311

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18311.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18311.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18311.sdf

Formula	C₁₀H₇NO₂
MW	173.17
InChIKey	VQMSRUREDGBWKT-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.06
logP	1.933
PSA	50.19
MR	48.7023
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.39642
PM7_Total_Energy_ev	-2099.00733
PM7_Electronic_Energy_ev	-10999.62546
PM7_Dipole_Debye	0.93218
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.468
PM7_LUMO_Energy_ev	-1.643
PM7_COSMO_Area_square_ang	190.2
PM7_COSMO_Volue_cubic_ang	194.05
PM7_Electron_Affinity_ev	1.643
PM7_Ionization_Energy_ev	9.468
PM7_Energy_Gap_ev	7.825
PM7_Global_Hardness_ev	3.9125
PM7_Global_Softness_ev	0.25559105431309903
PM7_Chemical_Potential_ev	-5.5555
PM7_Electronigativity_ev	5.5555
PM7_Back_Donation_Energy_ev	-0.978125
PM7_Electrophilicity_ev	3.9442275079872204
OPENEYE_Name	quinoline-4-carboxylic acid
SMILES	c1ccc2c(c1)c(ccn2)C(=O)O
Canonical_SMILES	OC(=O)c1ccnc2c1cccc2
InChI	1/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13)/f/h12H
InChI_3D	1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(12,13)/F:1,2,3,4,5,6,7,8,9,10,11,13,12/rA:20nCCCCCCCCCCNOOHHHHHHH/rB:d1;s1;s2;;s5;d3;d5s7;d4s7;s8;d6s9;d10;s10;s1;s2;s3;s4;s5;s6;s13;/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;2.6039,-.5053,0;1.7414,1.0089,0;2.5983,-1.5053,0;2.6125,1.5125,0;1.7295,-2.0004,0;3.4615,-2.0101,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;3.9191,1.2491,0;3.4588,-2.5101,0;
Duplicates	ChEBI18311
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18311.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18311.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18311.sdf