CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17508_t0 (6426)

Formula C₁₀H₇NO₅

MW 221.17

InChIKey TYPRWJJYCBNAQC-YENFCIRVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.29

logP 1.0498

PSA 110.88

MR 54.7713

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.03142

PM7_Total_Energy_ev -2984.89566

PM7_Electronic_Energy_ev -16368.40539

PM7_Dipole_Debye 3.79434

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.76

PM7_LUMO_Energy_ev -1.59

PM7_COSMO_Area_square_ang 219.89

PM7_COSMO_Volue_cubic_ang 228.96

PM7_Electron_Affinity_ev 1.59

PM7_Ionization_Energy_ev 8.76

PM7_Energy_Gap_ev 7.17

PM7_Global_Hardness_ev 3.585

PM7_Global_Softness_ev 0.2789400278940028

PM7_Chemical_Potential_ev -5.175

PM7_Electronigativity_ev 5.175

PM7_Back_Donation_Energy_ev -0.89625

PM7_Electrophilicity_ev 3.735094142259414

OPENEYE_Name 4,7,8-trihydroxyquinoline-2-carboxylic acid

SMILES c1cc(c(c2c1c(cc(n2)C(=O)O)O)O)O

Canonical_SMILES OC(=O)c1cc(O)c2c(n1)c(O)c(cc2)O

InChI 1/C10H7NO5/c12-6-2-1-4-7(13)3-5(10(15)16)11-8(4)9(6)14/h1-3,12,14H,(H,11,13)(H,15,16)/f/h13,15H

InChI_3D 1S/C10H7NO5/c12-6-2-1-4-7(13)3-5(10(15)16)11-8(4)9(6)14/h1-3,12,14H,(H,11,13)(H,15,16)

AuxInfo 1/1/N:1,2,3,4,9,6,7,5,8,10,11,13,14,15,12,16/E:(15,16)/F:1,2,3,4,9,6,7,5,8,10,11,13,14,15,16,12/rA:23nCCCCCCCCCCNOOOOOHHHHHHH/rB:d1;;s1;d4;s2;d3s4;s5d6;s3;s9;s5d9;d10;s6;s7;s8;s10;s1;s2;s3;s13;s14;s15;s16;/rC:.8707,-.4993,0;;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;2.6039,-.5053,0;.8707,1.5185,0;3.4848,1.0014,0;4.3535,1.4968,0;2.6125,1.5125,0;5.2168,.9922,0;-.8675,1.5063,0;2.5983,-1.5053,0;.8707,2.5185,0;4.3588,2.4968,0;.8712,-.9993,0;-.4326,-.2506,0;3.9121,-.2597,0;-1.2998,1.2551,0;3.0299,-1.7577,0;.4377,2.7685,0;4.7932,2.7444,0;

Duplicates ChEBI17508_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17508_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17508_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17508_t0.sdf

Formula	C₁₀H₇NO₅
MW	221.17
InChIKey	TYPRWJJYCBNAQC-YENFCIRVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.29
logP	1.0498
PSA	110.88
MR	54.7713
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.03142
PM7_Total_Energy_ev	-2984.89566
PM7_Electronic_Energy_ev	-16368.40539
PM7_Dipole_Debye	3.79434
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.76
PM7_LUMO_Energy_ev	-1.59
PM7_COSMO_Area_square_ang	219.89
PM7_COSMO_Volue_cubic_ang	228.96
PM7_Electron_Affinity_ev	1.59
PM7_Ionization_Energy_ev	8.76
PM7_Energy_Gap_ev	7.17
PM7_Global_Hardness_ev	3.585
PM7_Global_Softness_ev	0.2789400278940028
PM7_Chemical_Potential_ev	-5.175
PM7_Electronigativity_ev	5.175
PM7_Back_Donation_Energy_ev	-0.89625
PM7_Electrophilicity_ev	3.735094142259414
OPENEYE_Name	4,7,8-trihydroxyquinoline-2-carboxylic acid
SMILES	c1cc(c(c2c1c(cc(n2)C(=O)O)O)O)O
Canonical_SMILES	OC(=O)c1cc(O)c2c(n1)c(O)c(cc2)O
InChI	1/C10H7NO5/c12-6-2-1-4-7(13)3-5(10(15)16)11-8(4)9(6)14/h1-3,12,14H,(H,11,13)(H,15,16)/f/h13,15H
InChI_3D	1S/C10H7NO5/c12-6-2-1-4-7(13)3-5(10(15)16)11-8(4)9(6)14/h1-3,12,14H,(H,11,13)(H,15,16)
AuxInfo	1/1/N:1,2,3,4,9,6,7,5,8,10,11,13,14,15,12,16/E:(15,16)/F:1,2,3,4,9,6,7,5,8,10,11,13,14,15,16,12/rA:23nCCCCCCCCCCNOOOOOHHHHHHH/rB:d1;;s1;d4;s2;d3s4;s5d6;s3;s9;s5d9;d10;s6;s7;s8;s10;s1;s2;s3;s13;s14;s15;s16;/rC:.8707,-.4993,0;;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;2.6039,-.5053,0;.8707,1.5185,0;3.4848,1.0014,0;4.3535,1.4968,0;2.6125,1.5125,0;5.2168,.9922,0;-.8675,1.5063,0;2.5983,-1.5053,0;.8707,2.5185,0;4.3588,2.4968,0;.8712,-.9993,0;-.4326,-.2506,0;3.9121,-.2597,0;-1.2998,1.2551,0;3.0299,-1.7577,0;.4377,2.7685,0;4.7932,2.7444,0;
Duplicates	ChEBI17508_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17508_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17508_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17508_t0.sdf