CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105396_p7 (5601)

Formula C₁₂H₇Cl₂N₂O₄

MW 314.1

InChIKey UJAOIPMPKPYADL-BDYJPKASNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 29

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.74

logP 2.2284

PSA 100.77

MR 75.5015

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.32105

PM7_Total_Energy_ev -3657.45166

PM7_Electronic_Energy_ev -22316.26631

PM7_Dipole_Debye 17.43053

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -6.188

PM7_LUMO_Energy_ev 0.205

PM7_COSMO_Area_square_ang 286

PM7_COSMO_Volue_cubic_ang 310.02

PM7_Electron_Affinity_ev -0.205

PM7_Ionization_Energy_ev 6.188

PM7_Energy_Gap_ev 6.393

PM7_Global_Hardness_ev 3.1965

PM7_Global_Softness_ev 0.3128421711246676

PM7_Chemical_Potential_ev -2.9915

PM7_Electronigativity_ev 2.9915

PM7_Back_Donation_Energy_ev -0.799125

PM7_Electrophilicity_ev 1.399823596120757

OPENEYE_Name 4-(carboxylatomethylamino)-5,7-dichloro-quinolin-1-ium-2-carboxylate

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

Canonical_SMILES OC(=O)CNc1cc([nH+]c2c1c(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)/p-1/fC12H7Cl2N2O4/h15-16H/q-1

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)/p+1

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:m/E:m/rA:27nCCCCCCCCCCCCN+NOOO-O-ClClHHHHHHH/rB:;;;d1s4;d2s4;s1d3;s3d4;s2;s9;;s11;s5d9;s6s12;d10;d11;s10;s11;s7;s8;s1;s2;s3;s12;s12;s14;s13;/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;2.614,2.0125,0;

Duplicates CHEMBL105396_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105396_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105396_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105396_p7.sdf

Formula	C₁₂H₇Cl₂N₂O₄
MW	314.1
InChIKey	UJAOIPMPKPYADL-BDYJPKASNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	29
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.74
logP	2.2284
PSA	100.77
MR	75.5015
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.32105
PM7_Total_Energy_ev	-3657.45166
PM7_Electronic_Energy_ev	-22316.26631
PM7_Dipole_Debye	17.43053
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-6.188
PM7_LUMO_Energy_ev	0.205
PM7_COSMO_Area_square_ang	286
PM7_COSMO_Volue_cubic_ang	310.02
PM7_Electron_Affinity_ev	-0.205
PM7_Ionization_Energy_ev	6.188
PM7_Energy_Gap_ev	6.393
PM7_Global_Hardness_ev	3.1965
PM7_Global_Softness_ev	0.3128421711246676
PM7_Chemical_Potential_ev	-2.9915
PM7_Electronigativity_ev	2.9915
PM7_Back_Donation_Energy_ev	-0.799125
PM7_Electrophilicity_ev	1.399823596120757
OPENEYE_Name	4-(carboxylatomethylamino)-5,7-dichloro-quinolin-1-ium-2-carboxylate
SMILES	c1c2c(c(cc([nH+]2)C(=O)[O-])NCC(=O)[O-])c(cc1Cl)Cl
Canonical_SMILES	OC(=O)CNc1cc([nH+]c2c1c(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)/p-1/fC12H7Cl2N2O4/h15-16H/q-1
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)/p+1
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:m/E:m/rA:27nCCCCCCCCCCCCN+NOOO-O-ClClHHHHHHH/rB:;;;d1s4;d2s4;s1d3;s3d4;s2;s9;;s11;s5d9;s6s12;d10;d11;s10;s11;s7;s8;s1;s2;s3;s12;s12;s14;s13;/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;2.614,2.0125,0;
Duplicates	CHEMBL105396_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105396_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105396_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105396_p7.sdf