CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01931_t0 (2165)

Formula C₁₀H₅Cl₂NO₃

MW 258.06

InChIKey BGKFPRIGXAVYNX-VPQZEOPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 16

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 -0.51

logP 2.9454

PSA 70.42

MR 60.7453

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.91182

PM7_Total_Energy_ev -2901.19621

PM7_Electronic_Energy_ev -15783.94412

PM7_Dipole_Debye 1.59498

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.606

PM7_LUMO_Energy_ev -1.885

PM7_COSMO_Area_square_ang 238.33

PM7_COSMO_Volue_cubic_ang 249.77

PM7_Electron_Affinity_ev 1.885

PM7_Ionization_Energy_ev 9.606

PM7_Energy_Gap_ev 7.721

PM7_Global_Hardness_ev 3.8605

PM7_Global_Softness_ev 0.25903380391141045

PM7_Chemical_Potential_ev -5.7455

PM7_Electronigativity_ev 5.7455

PM7_Back_Donation_Energy_ev -0.965125

PM7_Electrophilicity_ev 4.275452693951561

OPENEYE_Name 5,7-dichloro-4-hydroxy-quinoline-2-carboxylic acid

SMILES c1c2c(c(cc(n2)C(=O)O)O)c(cc1Cl)Cl

Canonical_SMILES Clc1cc(Cl)c2c(c1)nc(cc2O)C(=O)O

InChI 1/C10H5Cl2NO3/c11-4-1-5(12)9-6(2-4)13-7(10(15)16)3-8(9)14/h1-3H,(H,13,14)(H,15,16)/f/h14-15H

InChI_3D 1S/C10H5Cl2NO3/c11-4-1-5(12)9-6(2-4)13-7(10(15)16)3-8(9)14/h1-3H,(H,13,14)(H,15,16)

AuxInfo 1/1/N:3,1,2,7,8,5,9,6,4,10,15,16,11,13,12,14/E:(15,16)/F:3,1,2,7,8,5,9,6,4,10,15,16,11,13,14,12/rA:21nCCCCCCCCCCNOOOClClHHHHH/rB:;;;d1s4;d2s4;s1d3;s3d4;s2;s9;s5d9;d10;s6;s10;s7;s8;s1;s2;s3;s13;s14;/rC:.8707,1.5185,0;3.4805,-.0073,0;;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;0,1.0089,0;.8707,-.4993,0;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;-.8675,1.5063,0;.8718,-1.4993,0;.8707,2.0185,0;3.9121,-.2597,0;-.4326,-.2506,0;3.0299,-1.7577,0;4.7932,2.7444,0;

Duplicates DB01931_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01931_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01931_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01931_t0.sdf

Formula	C₁₀H₅Cl₂NO₃
MW	258.06
InChIKey	BGKFPRIGXAVYNX-VPQZEOPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	16
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	-0.51
logP	2.9454
PSA	70.42
MR	60.7453
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.91182
PM7_Total_Energy_ev	-2901.19621
PM7_Electronic_Energy_ev	-15783.94412
PM7_Dipole_Debye	1.59498
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.606
PM7_LUMO_Energy_ev	-1.885
PM7_COSMO_Area_square_ang	238.33
PM7_COSMO_Volue_cubic_ang	249.77
PM7_Electron_Affinity_ev	1.885
PM7_Ionization_Energy_ev	9.606
PM7_Energy_Gap_ev	7.721
PM7_Global_Hardness_ev	3.8605
PM7_Global_Softness_ev	0.25903380391141045
PM7_Chemical_Potential_ev	-5.7455
PM7_Electronigativity_ev	5.7455
PM7_Back_Donation_Energy_ev	-0.965125
PM7_Electrophilicity_ev	4.275452693951561
OPENEYE_Name	5,7-dichloro-4-hydroxy-quinoline-2-carboxylic acid
SMILES	c1c2c(c(cc(n2)C(=O)O)O)c(cc1Cl)Cl
Canonical_SMILES	Clc1cc(Cl)c2c(c1)nc(cc2O)C(=O)O
InChI	1/C10H5Cl2NO3/c11-4-1-5(12)9-6(2-4)13-7(10(15)16)3-8(9)14/h1-3H,(H,13,14)(H,15,16)/f/h14-15H
InChI_3D	1S/C10H5Cl2NO3/c11-4-1-5(12)9-6(2-4)13-7(10(15)16)3-8(9)14/h1-3H,(H,13,14)(H,15,16)
AuxInfo	1/1/N:3,1,2,7,8,5,9,6,4,10,15,16,11,13,12,14/E:(15,16)/F:3,1,2,7,8,5,9,6,4,10,15,16,11,13,14,12/rA:21nCCCCCCCCCCNOOOClClHHHHH/rB:;;;d1s4;d2s4;s1d3;s3d4;s2;s9;s5d9;d10;s6;s10;s7;s8;s1;s2;s3;s13;s14;/rC:.8707,1.5185,0;3.4805,-.0073,0;;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;0,1.0089,0;.8707,-.4993,0;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;-.8675,1.5063,0;.8718,-1.4993,0;.8707,2.0185,0;3.9121,-.2597,0;-.4326,-.2506,0;3.0299,-1.7577,0;4.7932,2.7444,0;
Duplicates	DB01931_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01931_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01931_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01931_t0.sdf