CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11937 (9656)

Formula C₁₀H₇NO₃

MW 189.17

InChIKey HCZHHEIFKROPDY-KZZMUEETNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.72

logP 1.2263

PSA 70.16

MR 51.528

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.91195

PM7_Total_Energy_ev -2394.65339

PM7_Electronic_Energy_ev -12610.52312

PM7_Dipole_Debye 5.74829

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.059

PM7_LUMO_Energy_ev -1.249

PM7_COSMO_Area_square_ang 202.16

PM7_COSMO_Volue_cubic_ang 206.72

PM7_Electron_Affinity_ev 1.249

PM7_Ionization_Energy_ev 9.059

PM7_Energy_Gap_ev 7.81

PM7_Global_Hardness_ev 3.905

PM7_Global_Softness_ev 0.2560819462227913

PM7_Chemical_Potential_ev -5.154

PM7_Electronigativity_ev 5.154

PM7_Back_Donation_Energy_ev -0.97625

PM7_Electrophilicity_ev 3.4012440460947504

OPENEYE_Name 4-oxo-1~{H}-quinoline-2-carboxylic acid

SMILES c1ccc2c(c1)c(=O)cc([nH]2)C(=O)O

Canonical_SMILES OC(=O)c1cc(=O)c2c([nH]1)cccc2

InChI 1/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)/f/h11,13H

InChI_3D 1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)

AuxInfo 1/1/N:1,2,3,4,7,5,6,9,8,10,11,12,13,14/E:(13,14)/F:1,2,3,4,7,5,6,9,8,10,11,12,14,13/rA:21nCCCCCCCCCCNOOOHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;d7;s9;s6s9;d8;d10;s10;s1;s2;s3;s4;s7;s11;s14;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;4.3535,1.4968,0;2.6125,1.5125,0;2.5983,-1.5053,0;5.2168,.9922,0;4.3588,2.4968,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;2.614,2.0125,0;4.7932,2.7444,0;

Duplicates DB11937

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11937.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11937.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11937.sdf

Formula	C₁₀H₇NO₃
MW	189.17
InChIKey	HCZHHEIFKROPDY-KZZMUEETNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.72
logP	1.2263
PSA	70.16
MR	51.528
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.91195
PM7_Total_Energy_ev	-2394.65339
PM7_Electronic_Energy_ev	-12610.52312
PM7_Dipole_Debye	5.74829
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.059
PM7_LUMO_Energy_ev	-1.249
PM7_COSMO_Area_square_ang	202.16
PM7_COSMO_Volue_cubic_ang	206.72
PM7_Electron_Affinity_ev	1.249
PM7_Ionization_Energy_ev	9.059
PM7_Energy_Gap_ev	7.81
PM7_Global_Hardness_ev	3.905
PM7_Global_Softness_ev	0.2560819462227913
PM7_Chemical_Potential_ev	-5.154
PM7_Electronigativity_ev	5.154
PM7_Back_Donation_Energy_ev	-0.97625
PM7_Electrophilicity_ev	3.4012440460947504
OPENEYE_Name	4-oxo-1~{H}-quinoline-2-carboxylic acid
SMILES	c1ccc2c(c1)c(=O)cc([nH]2)C(=O)O
Canonical_SMILES	OC(=O)c1cc(=O)c2c([nH]1)cccc2
InChI	1/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)/f/h11,13H
InChI_3D	1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
AuxInfo	1/1/N:1,2,3,4,7,5,6,9,8,10,11,12,13,14/E:(13,14)/F:1,2,3,4,7,5,6,9,8,10,11,12,14,13/rA:21nCCCCCCCCCCNOOOHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;d7;s9;s6s9;d8;d10;s10;s1;s2;s3;s4;s7;s11;s14;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;4.3535,1.4968,0;2.6125,1.5125,0;2.5983,-1.5053,0;5.2168,.9922,0;4.3588,2.4968,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;2.614,2.0125,0;4.7932,2.7444,0;
Duplicates	DB11937
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11937.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11937.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11937.sdf