CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10072_t0 (4628)

Formula C₁₀H₇NO₄

MW 205.17

InChIKey FBZONXHGGPHHIY-KGCNKATMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.62

logP 1.3442

PSA 90.65

MR 52.7483

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.44522

PM7_Total_Energy_ev -2689.5618

PM7_Electronic_Energy_ev -14453.88421

PM7_Dipole_Debye 3.28799

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.951

PM7_LUMO_Energy_ev -1.347

PM7_COSMO_Area_square_ang 211.84

PM7_COSMO_Volue_cubic_ang 217.74

PM7_Electron_Affinity_ev 1.347

PM7_Ionization_Energy_ev 8.951

PM7_Energy_Gap_ev 7.604

PM7_Global_Hardness_ev 3.802

PM7_Global_Softness_ev 0.2630194634402946

PM7_Chemical_Potential_ev -5.149

PM7_Electronigativity_ev 5.149

PM7_Back_Donation_Energy_ev -0.9505

PM7_Electrophilicity_ev 3.486612440820621

OPENEYE_Name 4,8-dihydroxyquinoline-2-carboxylic acid

SMILES c1cc2c(c(c1)O)nc(cc2O)C(=O)O

Canonical_SMILES OC(=O)c1cc(O)c2c(n1)c(O)ccc2

InChI 1/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)/f/h13-14H

InChI_3D 1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)

AuxInfo 1/1/N:1,2,3,4,5,9,7,8,6,10,11,13,14,12,15/E:(14,15)/F:1,2,3,4,5,9,7,8,6,10,11,13,14,15,12/rA:22nCCCCCCCCCCNOOOOHHHHHHH/rB:d1;s1;;s2;d5;d3s6;d4s5;s4;s9;s6d9;d10;s7;s8;s10;s1;s2;s3;s4;s13;s14;s15;/rC:;.8707,-.4993,0;0,1.0089,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;2.6039,-.5053,0;3.4848,1.0014,0;4.3535,1.4968,0;2.6125,1.5125,0;5.2168,.9922,0;.8707,2.5185,0;2.5983,-1.5053,0;4.3588,2.4968,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9121,-.2597,0;.4377,2.7685,0;3.0299,-1.7577,0;4.7932,2.7444,0;

Duplicates ChEBI10072_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10072_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10072_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10072_t0.sdf

Formula	C₁₀H₇NO₄
MW	205.17
InChIKey	FBZONXHGGPHHIY-KGCNKATMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.62
logP	1.3442
PSA	90.65
MR	52.7483
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.44522
PM7_Total_Energy_ev	-2689.5618
PM7_Electronic_Energy_ev	-14453.88421
PM7_Dipole_Debye	3.28799
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.951
PM7_LUMO_Energy_ev	-1.347
PM7_COSMO_Area_square_ang	211.84
PM7_COSMO_Volue_cubic_ang	217.74
PM7_Electron_Affinity_ev	1.347
PM7_Ionization_Energy_ev	8.951
PM7_Energy_Gap_ev	7.604
PM7_Global_Hardness_ev	3.802
PM7_Global_Softness_ev	0.2630194634402946
PM7_Chemical_Potential_ev	-5.149
PM7_Electronigativity_ev	5.149
PM7_Back_Donation_Energy_ev	-0.9505
PM7_Electrophilicity_ev	3.486612440820621
OPENEYE_Name	4,8-dihydroxyquinoline-2-carboxylic acid
SMILES	c1cc2c(c(c1)O)nc(cc2O)C(=O)O
Canonical_SMILES	OC(=O)c1cc(O)c2c(n1)c(O)ccc2
InChI	1/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)/f/h13-14H
InChI_3D	1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)
AuxInfo	1/1/N:1,2,3,4,5,9,7,8,6,10,11,13,14,12,15/E:(14,15)/F:1,2,3,4,5,9,7,8,6,10,11,13,14,15,12/rA:22nCCCCCCCCCCNOOOOHHHHHHH/rB:d1;s1;;s2;d5;d3s6;d4s5;s4;s9;s6d9;d10;s7;s8;s10;s1;s2;s3;s4;s13;s14;s15;/rC:;.8707,-.4993,0;0,1.0089,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;2.6039,-.5053,0;3.4848,1.0014,0;4.3535,1.4968,0;2.6125,1.5125,0;5.2168,.9922,0;.8707,2.5185,0;2.5983,-1.5053,0;4.3588,2.4968,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9121,-.2597,0;.4377,2.7685,0;3.0299,-1.7577,0;4.7932,2.7444,0;
Duplicates	ChEBI10072_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10072_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10072_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10072_t0.sdf