CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105396_p0 (5600)

Formula C₁₂H₈Cl₂N₂O₄

MW 315.11

InChIKey UJAOIPMPKPYADL-LFJVJVDBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.49

logP 2.8093

PSA 99.52

MR 74.6068

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.42953

PM7_Total_Energy_ev -3669.12656

PM7_Electronic_Energy_ev -22509.98448

PM7_Dipole_Debye 3.62497

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.09

PM7_LUMO_Energy_ev -1.666

PM7_COSMO_Area_square_ang 290.63

PM7_COSMO_Volue_cubic_ang 312.58

PM7_Electron_Affinity_ev 1.666

PM7_Ionization_Energy_ev 9.09

PM7_Energy_Gap_ev 7.424

PM7_Global_Hardness_ev 3.712

PM7_Global_Softness_ev 0.26939655172413796

PM7_Chemical_Potential_ev -5.378

PM7_Electronigativity_ev 5.378

PM7_Back_Donation_Energy_ev -0.928

PM7_Electrophilicity_ev 3.8958626077586205

OPENEYE_Name 4-(carboxymethylamino)-5,7-dichloro-quinoline-2-carboxylic acid

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

Canonical_SMILES OC(=O)CNc1cc(nc2c1c(Cl)cc(c2)Cl)C(=O)O

InChI 1/C12H8Cl2N2O4/c13-5-1-6(14)11-7(15-4-10(17)18)3-9(12(19)20)16-8(11)2-5/h1-3H,4H2,(H,15,16)(H,17,18)(H,19,20)/f/h15,17,19H

InChI_3D 1S/C12H8Cl2N2O4/c13-5-1-6(14)11-7(15-4-10(17)18)3-9(12(19)20)16-8(11)2-5/h1-3H,4H2,(H,15,16)(H,17,18)(H,19,20)

AuxInfo 1/1/N:3,1,2,12,7,8,6,5,9,11,4,10,19,20,14,13,16,18,15,17/E:(17,18)(19,20)/F:3,1,2,12,7,8,6,5,9,11,4,10,19,20,14,13,18,16,17,15/rA:28nCCCCCCCCCCCCNNOOOOClClHHHHHHHH/rB:;;;d1s4;d2s4;s1d3;s3d4;s2;s9;;s11;s5d9;s6s12;d10;d11;s10;s11;s7;s8;s1;s2;s3;s12;s12;s14;s17;s18;/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;4.3248,-2.5149,0;3.4616,-2.0101,0;2.6125,1.5125,0;2.5983,-1.5053,0;5.2168,.9922,0;4.3192,-3.5149,0;4.3588,2.4968,0;5.1936,-2.0198,0;-.8675,1.5063,0;.8718,-1.4993,0;.8707,2.0185,0;3.9121,-.2597,0;-.4326,-.2506,0;3.2091,-2.4417,0;3.714,-1.5785,0;2.1639,-1.7529,0;4.7932,2.7444,0;5.6252,-2.2722,0;

Duplicates CHEMBL105396_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105396_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105396_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105396_p0.sdf

Formula	C₁₂H₈Cl₂N₂O₄
MW	315.11
InChIKey	UJAOIPMPKPYADL-LFJVJVDBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.49
logP	2.8093
PSA	99.52
MR	74.6068
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.42953
PM7_Total_Energy_ev	-3669.12656
PM7_Electronic_Energy_ev	-22509.98448
PM7_Dipole_Debye	3.62497
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.09
PM7_LUMO_Energy_ev	-1.666
PM7_COSMO_Area_square_ang	290.63
PM7_COSMO_Volue_cubic_ang	312.58
PM7_Electron_Affinity_ev	1.666
PM7_Ionization_Energy_ev	9.09
PM7_Energy_Gap_ev	7.424
PM7_Global_Hardness_ev	3.712
PM7_Global_Softness_ev	0.26939655172413796
PM7_Chemical_Potential_ev	-5.378
PM7_Electronigativity_ev	5.378
PM7_Back_Donation_Energy_ev	-0.928
PM7_Electrophilicity_ev	3.8958626077586205
OPENEYE_Name	4-(carboxymethylamino)-5,7-dichloro-quinoline-2-carboxylic acid
SMILES	c1c2c(c(cc(n2)C(=O)O)NCC(=O)O)c(cc1Cl)Cl
Canonical_SMILES	OC(=O)CNc1cc(nc2c1c(Cl)cc(c2)Cl)C(=O)O
InChI	1/C12H8Cl2N2O4/c13-5-1-6(14)11-7(15-4-10(17)18)3-9(12(19)20)16-8(11)2-5/h1-3H,4H2,(H,15,16)(H,17,18)(H,19,20)/f/h15,17,19H
InChI_3D	1S/C12H8Cl2N2O4/c13-5-1-6(14)11-7(15-4-10(17)18)3-9(12(19)20)16-8(11)2-5/h1-3H,4H2,(H,15,16)(H,17,18)(H,19,20)
AuxInfo	1/1/N:3,1,2,12,7,8,6,5,9,11,4,10,19,20,14,13,16,18,15,17/E:(17,18)(19,20)/F:3,1,2,12,7,8,6,5,9,11,4,10,19,20,14,13,18,16,17,15/rA:28nCCCCCCCCCCCCNNOOOOClClHHHHHHHH/rB:;;;d1s4;d2s4;s1d3;s3d4;s2;s9;;s11;s5d9;s6s12;d10;d11;s10;s11;s7;s8;s1;s2;s3;s12;s12;s14;s17;s18;/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;4.3248,-2.5149,0;3.4616,-2.0101,0;2.6125,1.5125,0;2.5983,-1.5053,0;5.2168,.9922,0;4.3192,-3.5149,0;4.3588,2.4968,0;5.1936,-2.0198,0;-.8675,1.5063,0;.8718,-1.4993,0;.8707,2.0185,0;3.9121,-.2597,0;-.4326,-.2506,0;3.2091,-2.4417,0;3.714,-1.5785,0;2.1639,-1.7529,0;4.7932,2.7444,0;5.6252,-2.2722,0;
Duplicates	CHEMBL105396_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105396_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105396_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105396_p0.sdf