CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101729_p0 (1858)

Formula C₂₀H₁₆Cl₂FN₃O₃

MW 436.27

InChIKey VBHUHSOYPDAOFN-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.99

logP 3.9382

PSA 74.57

MR 117.841

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.44929

PM7_Total_Energy_ev -5115.48251

PM7_Electronic_Energy_ev -40297.85998

PM7_Dipole_Debye 7.37244

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.67

PM7_LUMO_Energy_ev -1.5

PM7_COSMO_Area_square_ang 387.92

PM7_COSMO_Volue_cubic_ang 463.8

PM7_Electron_Affinity_ev 1.5

PM7_Ionization_Energy_ev 8.67

PM7_Energy_Gap_ev 7.17

PM7_Global_Hardness_ev 3.585

PM7_Global_Softness_ev 0.2789400278940028

PM7_Chemical_Potential_ev -5.085

PM7_Electronigativity_ev 5.085

PM7_Back_Donation_Energy_ev -0.89625

PM7_Electrophilicity_ev 3.6063075313807533

OPENEYE_Name 1-(2,4-dichlorophenyl)-6-fluoro-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylic acid

SMILES c1cc(cc(c1n2c3cc(c(cc3c(=O)c(c2)C(=O)O)F)N4CCNCC4)Cl)Cl

Canonical_SMILES Clc1ccc(c(c1)Cl)n1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(c2)F

InChI 1/C20H16Cl2FN3O3/c21-11-1-2-16(14(22)7-11)26-10-13(20(28)29)19(27)12-8-15(23)18(9-17(12)26)25-5-3-24-4-6-25/h1-2,7-10,24H,3-6H2,(H,28,29)/f/h28H

InChI_3D 1S/C20H16Cl2FN3O3/c21-11-1-2-16(14(22)7-11)26-10-13(20(28)29)19(27)12-8-15(23)18(9-17(12)26)25-5-3-24-4-6-25/h1-2,7-10,24H,3-6H2,(H,28,29)

AuxInfo 1/1/N:2,1,17,18,19,20,5,3,4,13,11,6,15,12,10,7,8,9,14,16,28,29,27,21,23,22,24,25,26/E:(3,4)(5,6)(28,29)/F:2,1,17,18,19,20,5,3,4,13,11,6,15,12,10,7,8,9,14,16,28,29,27,21,23,22,24,26,25/E:(3,4)(5,6)/rA:45nCCCCCCCCCCCCCCCCCCCCNNNOOOFClClHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1;d4s6;s4;s3d9;s2d5;s5d7;;s6;d13s14;s15;;;s17;s18;s17s18;s7s8s13;s9s19s20;d14;d16;s16;s10;s11;s12;s1;s2;s3;s4;s5;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s26;/rC:1.7471,3.7651,0;1.7499,4.7651,0;.8707,-.4993,0;.8707,1.5185,0;3.485,4.7651,0;1.7371,0,0;2.6176,3.2625,0;1.7414,1.0089,0;0,1.0089,0;;2.6145,5.2676,0;3.491,3.76,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-1.7482,3.0112,0;-2.6112,1.5063,0;-.8763,2.5113,0;-1.7392,1.0063,0;-2.6114,2.5063,0;2.6125,1.5125,0;-.8675,1.5063,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-.8653,-.5013,0;2.613,6.2676,0;4.3571,3.26,0;1.3137,3.5157,0;1.3169,5.0151,0;.8712,-.9993,0;.8707,2.0185,0;3.9173,5.0164,0;3.9191,1.2491,0;-2.0714,3.3927,0;-1.4283,3.3955,0;-2.7812,1.0361,0;-3.1037,1.5926,0;-.7076,2.9819,0;-.3833,2.4278,0;-1.4182,.623,0;-2.0602,.623,0;-3.0451,2.755,0;5.6441,-.2695,0;

Duplicates CHEMBL101729_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101729_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101729_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101729_p0.sdf

Formula	C₂₀H₁₆Cl₂FN₃O₃
MW	436.27
InChIKey	VBHUHSOYPDAOFN-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.99
logP	3.9382
PSA	74.57
MR	117.841
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.44929
PM7_Total_Energy_ev	-5115.48251
PM7_Electronic_Energy_ev	-40297.85998
PM7_Dipole_Debye	7.37244
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.67
PM7_LUMO_Energy_ev	-1.5
PM7_COSMO_Area_square_ang	387.92
PM7_COSMO_Volue_cubic_ang	463.8
PM7_Electron_Affinity_ev	1.5
PM7_Ionization_Energy_ev	8.67
PM7_Energy_Gap_ev	7.17
PM7_Global_Hardness_ev	3.585
PM7_Global_Softness_ev	0.2789400278940028
PM7_Chemical_Potential_ev	-5.085
PM7_Electronigativity_ev	5.085
PM7_Back_Donation_Energy_ev	-0.89625
PM7_Electrophilicity_ev	3.6063075313807533
OPENEYE_Name	1-(2,4-dichlorophenyl)-6-fluoro-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylic acid
SMILES	c1cc(cc(c1n2c3cc(c(cc3c(=O)c(c2)C(=O)O)F)N4CCNCC4)Cl)Cl
Canonical_SMILES	Clc1ccc(c(c1)Cl)n1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(c2)F
InChI	1/C20H16Cl2FN3O3/c21-11-1-2-16(14(22)7-11)26-10-13(20(28)29)19(27)12-8-15(23)18(9-17(12)26)25-5-3-24-4-6-25/h1-2,7-10,24H,3-6H2,(H,28,29)/f/h28H
InChI_3D	1S/C20H16Cl2FN3O3/c21-11-1-2-16(14(22)7-11)26-10-13(20(28)29)19(27)12-8-15(23)18(9-17(12)26)25-5-3-24-4-6-25/h1-2,7-10,24H,3-6H2,(H,28,29)
AuxInfo	1/1/N:2,1,17,18,19,20,5,3,4,13,11,6,15,12,10,7,8,9,14,16,28,29,27,21,23,22,24,25,26/E:(3,4)(5,6)(28,29)/F:2,1,17,18,19,20,5,3,4,13,11,6,15,12,10,7,8,9,14,16,28,29,27,21,23,22,24,26,25/E:(3,4)(5,6)/rA:45nCCCCCCCCCCCCCCCCCCCCNNNOOOFClClHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1;d4s6;s4;s3d9;s2d5;s5d7;;s6;d13s14;s15;;;s17;s18;s17s18;s7s8s13;s9s19s20;d14;d16;s16;s10;s11;s12;s1;s2;s3;s4;s5;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s26;/rC:1.7471,3.7651,0;1.7499,4.7651,0;.8707,-.4993,0;.8707,1.5185,0;3.485,4.7651,0;1.7371,0,0;2.6176,3.2625,0;1.7414,1.0089,0;0,1.0089,0;;2.6145,5.2676,0;3.491,3.76,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-1.7482,3.0112,0;-2.6112,1.5063,0;-.8763,2.5113,0;-1.7392,1.0063,0;-2.6114,2.5063,0;2.6125,1.5125,0;-.8675,1.5063,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-.8653,-.5013,0;2.613,6.2676,0;4.3571,3.26,0;1.3137,3.5157,0;1.3169,5.0151,0;.8712,-.9993,0;.8707,2.0185,0;3.9173,5.0164,0;3.9191,1.2491,0;-2.0714,3.3927,0;-1.4283,3.3955,0;-2.7812,1.0361,0;-3.1037,1.5926,0;-.7076,2.9819,0;-.3833,2.4278,0;-1.4182,.623,0;-2.0602,.623,0;-3.0451,2.755,0;5.6441,-.2695,0;
Duplicates	CHEMBL101729_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101729_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101729_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101729_p0.sdf