CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18344_t0 (6972)

Formula C₁₀H₇NO₃

MW 189.17

InChIKey HCZHHEIFKROPDY-BAINRFMONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.74

logP 1.6386

PSA 70.42

MR 50.7253

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.72016

PM7_Total_Energy_ev -2394.34569

PM7_Electronic_Energy_ev -12603.83735

PM7_Dipole_Debye 2.59786

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.316

PM7_LUMO_Energy_ev -1.428

PM7_COSMO_Area_square_ang 202.81

PM7_COSMO_Volue_cubic_ang 206.29

PM7_Electron_Affinity_ev 1.428

PM7_Ionization_Energy_ev 9.316

PM7_Energy_Gap_ev 7.888

PM7_Global_Hardness_ev 3.944

PM7_Global_Softness_ev 0.2535496957403651

PM7_Chemical_Potential_ev -5.372

PM7_Electronigativity_ev 5.372

PM7_Back_Donation_Energy_ev -0.986

PM7_Electrophilicity_ev 3.6585172413793106

OPENEYE_Name 4-hydroxyquinoline-2-carboxylic acid

SMILES c1ccc2c(c1)c(cc(n2)C(=O)O)O

Canonical_SMILES OC(=O)c1cc(O)c2c(n1)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/h12-13H

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:1,2,3,4,5,6,7,9,8,10,11,13,12,14/E:(13,14)/F:1,2,3,4,5,6,7,9,8,10,11,13,14,12/rA:21nCCCCCCCCCCNOOOHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5s6;s5;s9;s7d9;d10;s8;s10;s1;s2;s3;s4;s5;s13;s14;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4848,1.0014,0;4.3535,1.4968,0;2.6125,1.5125,0;5.2168,.9922,0;2.5983,-1.5053,0;4.3588,2.4968,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;3.0299,-1.7577,0;4.7932,2.7444,0;

Duplicates ChEBI18344_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18344_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18344_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18344_t0.sdf

Formula	C₁₀H₇NO₃
MW	189.17
InChIKey	HCZHHEIFKROPDY-BAINRFMONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.74
logP	1.6386
PSA	70.42
MR	50.7253
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.72016
PM7_Total_Energy_ev	-2394.34569
PM7_Electronic_Energy_ev	-12603.83735
PM7_Dipole_Debye	2.59786
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.316
PM7_LUMO_Energy_ev	-1.428
PM7_COSMO_Area_square_ang	202.81
PM7_COSMO_Volue_cubic_ang	206.29
PM7_Electron_Affinity_ev	1.428
PM7_Ionization_Energy_ev	9.316
PM7_Energy_Gap_ev	7.888
PM7_Global_Hardness_ev	3.944
PM7_Global_Softness_ev	0.2535496957403651
PM7_Chemical_Potential_ev	-5.372
PM7_Electronigativity_ev	5.372
PM7_Back_Donation_Energy_ev	-0.986
PM7_Electrophilicity_ev	3.6585172413793106
OPENEYE_Name	4-hydroxyquinoline-2-carboxylic acid
SMILES	c1ccc2c(c1)c(cc(n2)C(=O)O)O
Canonical_SMILES	OC(=O)c1cc(O)c2c(n1)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/h12-13H
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:1,2,3,4,5,6,7,9,8,10,11,13,12,14/E:(13,14)/F:1,2,3,4,5,6,7,9,8,10,11,13,14,12/rA:21nCCCCCCCCCCNOOOHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5s6;s5;s9;s7d9;d10;s8;s10;s1;s2;s3;s4;s5;s13;s14;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4848,1.0014,0;4.3535,1.4968,0;2.6125,1.5125,0;5.2168,.9922,0;2.5983,-1.5053,0;4.3588,2.4968,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;3.0299,-1.7577,0;4.7932,2.7444,0;
Duplicates	ChEBI18344_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18344_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18344_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18344_t0.sdf