CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2195 (490)

Formula C₁₀H₇NO₄

MW 205.17

InChIKey CQUUHDQRJWXDPY-YWZGMMCPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.61

logP 0.9319

PSA 90.39

MR 53.551

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.37602

PM7_Total_Energy_ev -2689.9506

PM7_Electronic_Energy_ev -14309.49129

PM7_Dipole_Debye 7.09529

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.807

PM7_LUMO_Energy_ev -1.301

PM7_COSMO_Area_square_ang 211.7

PM7_COSMO_Volue_cubic_ang 217.51

PM7_Electron_Affinity_ev 1.301

PM7_Ionization_Energy_ev 8.807

PM7_Energy_Gap_ev 7.506

PM7_Global_Hardness_ev 3.753

PM7_Global_Softness_ev 0.2664535038635758

PM7_Chemical_Potential_ev -5.054

PM7_Electronigativity_ev 5.054

PM7_Back_Donation_Energy_ev -0.93825

PM7_Electrophilicity_ev 3.4029997335464963

OPENEYE_Name 6-hydroxy-4-oxo-1~{H}-quinoline-2-carboxylic acid

SMILES c1cc(cc2c1[nH]c(cc2=O)C(=O)O)O

Canonical_SMILES Oc1ccc2c(c1)c(=O)cc([nH]2)C(=O)O

InChI 1/C10H7NO4/c12-5-1-2-7-6(3-5)9(13)4-8(11-7)10(14)15/h1-4,12H,(H,11,13)(H,14,15)/f/h11,14H

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

AuxInfo 1/1/N:2,1,3,7,6,4,5,9,8,10,11,14,12,13,15/E:(14,15)/F:2,1,3,7,6,4,5,9,8,10,11,14,12,15,13/rA:22nCCCCCCCCCCNOOOOHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4s7;d7;s9;s5s9;d8;d10;s6;s10;s1;s2;s3;s7;s11;s14;s15;/rC:.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;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;-.8653,-.5013,0;4.3588,2.4968,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;3.9121,-.2597,0;2.614,2.0125,0;-.8646,-1.0013,0;4.7932,2.7444,0;

Duplicates ChEBI2195

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2195.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2195.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2195.sdf

Formula	C₁₀H₇NO₄
MW	205.17
InChIKey	CQUUHDQRJWXDPY-YWZGMMCPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.61
logP	0.9319
PSA	90.39
MR	53.551
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.37602
PM7_Total_Energy_ev	-2689.9506
PM7_Electronic_Energy_ev	-14309.49129
PM7_Dipole_Debye	7.09529
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.807
PM7_LUMO_Energy_ev	-1.301
PM7_COSMO_Area_square_ang	211.7
PM7_COSMO_Volue_cubic_ang	217.51
PM7_Electron_Affinity_ev	1.301
PM7_Ionization_Energy_ev	8.807
PM7_Energy_Gap_ev	7.506
PM7_Global_Hardness_ev	3.753
PM7_Global_Softness_ev	0.2664535038635758
PM7_Chemical_Potential_ev	-5.054
PM7_Electronigativity_ev	5.054
PM7_Back_Donation_Energy_ev	-0.93825
PM7_Electrophilicity_ev	3.4029997335464963
OPENEYE_Name	6-hydroxy-4-oxo-1~{H}-quinoline-2-carboxylic acid
SMILES	c1cc(cc2c1[nH]c(cc2=O)C(=O)O)O
Canonical_SMILES	Oc1ccc2c(c1)c(=O)cc([nH]2)C(=O)O
InChI	1/C10H7NO4/c12-5-1-2-7-6(3-5)9(13)4-8(11-7)10(14)15/h1-4,12H,(H,11,13)(H,14,15)/f/h11,14H
InChI_3D	1S/C10H7NO4/c12-5-1-2-7-6(3-5)9(13)4-8(11-7)10(14)15/h1-4,12H,(H,11,13)(H,14,15)
AuxInfo	1/1/N:2,1,3,7,6,4,5,9,8,10,11,14,12,13,15/E:(14,15)/F:2,1,3,7,6,4,5,9,8,10,11,14,12,15,13/rA:22nCCCCCCCCCCNOOOOHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4s7;d7;s9;s5s9;d8;d10;s6;s10;s1;s2;s3;s7;s11;s14;s15;/rC:.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;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;-.8653,-.5013,0;4.3588,2.4968,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;3.9121,-.2597,0;2.614,2.0125,0;-.8646,-1.0013,0;4.7932,2.7444,0;
Duplicates	ChEBI2195
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2195.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2195.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2195.sdf