CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01931_t1 (2166)

Formula C₁₀H₄Cl₂NO₃

MW 257.05

InChIKey BGKFPRIGXAVYNX-HUBKXSPHNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 21

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.22

logP 2.5331

PSA 70.16

MR 61.548

ABS 0.85

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.814

PM7_Total_Energy_ev -2890.54704

PM7_Electronic_Energy_ev -15447.64517

PM7_Dipole_Debye 14.43313

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.99

PM7_LUMO_Energy_ev 1.554

PM7_COSMO_Area_square_ang 235.83

PM7_COSMO_Volue_cubic_ang 248.14

PM7_Electron_Affinity_ev -1.554

PM7_Ionization_Energy_ev 5.99

PM7_Energy_Gap_ev 7.544

PM7_Global_Hardness_ev 3.772

PM7_Global_Softness_ev 0.2651113467656416

PM7_Chemical_Potential_ev -2.218

PM7_Electronigativity_ev 2.218

PM7_Back_Donation_Energy_ev -0.943

PM7_Electrophilicity_ev 0.652110816542948

OPENEYE_Name 5,7-dichloro-4-oxo-1~{H}-quinoline-2-carboxylate

SMILES c1c2c(c(=O)cc([nH]2)C(=O)[O-])c(cc1Cl)Cl

Canonical_SMILES Clc1cc(Cl)c2c(c1)[nH]c(cc2=O)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)/p-1/fC10H4Cl2NO3/h13H/q-1

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:m/E:m/rA:20nCCCCCCCCCCNOOO-ClClHHHH/rB:;;;d1s4;s2s4;s1d3;s3d4;d2;s9;s5s9;d10;d6;s10;s7;s8;s1;s2;s3;s11;/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;2.614,2.0125,0;

Duplicates DB01931_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01931_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01931_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01931_t1.sdf

Formula	C₁₀H₄Cl₂NO₃
MW	257.05
InChIKey	BGKFPRIGXAVYNX-HUBKXSPHNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	21
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.22
logP	2.5331
PSA	70.16
MR	61.548
ABS	0.85
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.814
PM7_Total_Energy_ev	-2890.54704
PM7_Electronic_Energy_ev	-15447.64517
PM7_Dipole_Debye	14.43313
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.99
PM7_LUMO_Energy_ev	1.554
PM7_COSMO_Area_square_ang	235.83
PM7_COSMO_Volue_cubic_ang	248.14
PM7_Electron_Affinity_ev	-1.554
PM7_Ionization_Energy_ev	5.99
PM7_Energy_Gap_ev	7.544
PM7_Global_Hardness_ev	3.772
PM7_Global_Softness_ev	0.2651113467656416
PM7_Chemical_Potential_ev	-2.218
PM7_Electronigativity_ev	2.218
PM7_Back_Donation_Energy_ev	-0.943
PM7_Electrophilicity_ev	0.652110816542948
OPENEYE_Name	5,7-dichloro-4-oxo-1~{H}-quinoline-2-carboxylate
SMILES	c1c2c(c(=O)cc([nH]2)C(=O)[O-])c(cc1Cl)Cl
Canonical_SMILES	Clc1cc(Cl)c2c(c1)[nH]c(cc2=O)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)/p-1/fC10H4Cl2NO3/h13H/q-1
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:m/E:m/rA:20nCCCCCCCCCCNOOO-ClClHHHH/rB:;;;d1s4;s2s4;s1d3;s3d4;d2;s9;s5s9;d10;d6;s10;s7;s8;s1;s2;s3;s11;/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;2.614,2.0125,0;
Duplicates	DB01931_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01931_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01931_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01931_t1.sdf