CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110368_p0 (11206)

Formula C₁₉H₁₈Cl₂FN₃

MW 378.28

InChIKey WAFXPQSOYPOPEQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.11

logP 5.3263

PSA 29.85

MR 104.257

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.81667

PM7_Total_Energy_ev -4134.17008

PM7_Electronic_Energy_ev -31951.09073

PM7_Dipole_Debye 4.54984

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.329

PM7_LUMO_Energy_ev -0.938

PM7_COSMO_Area_square_ang 356.91

PM7_COSMO_Volue_cubic_ang 426.49

PM7_Electron_Affinity_ev 0.938

PM7_Ionization_Energy_ev 9.329

PM7_Energy_Gap_ev 8.391

PM7_Global_Hardness_ev 4.1955

PM7_Global_Softness_ev 0.23835061375283043

PM7_Chemical_Potential_ev -5.1335

PM7_Electronigativity_ev 5.1335

PM7_Back_Donation_Energy_ev -1.048875

PM7_Electrophilicity_ev 3.1406056787033725

OPENEYE_Name 5,6-dichloro-1-[(4-fluorophenyl)methyl]-2-(4-piperidyl)benzimidazole

SMILES c1cc(ccc1Cn2c3cc(c(cc3nc2C4CCNCC4)Cl)Cl)F

Canonical_SMILES Fc1ccc(cc1)Cn1c(nc2c1cc(Cl)c(c2)Cl)C1CCNCC1

InChI 1/C19H18Cl2FN3/c20-15-9-17-18(10-16(15)21)25(11-12-1-3-14(22)4-2-12)19(24-17)13-5-7-23-8-6-13/h1-4,9-10,13,23H,5-8,11H2

InChI_3D 1S/C19H18Cl2FN3/c20-15-9-17-18(10-16(15)21)25(11-12-1-3-14(22)4-2-12)19(24-17)13-5-7-23-8-6-13/h1-4,9-10,13,23H,5-8,11H2

AuxInfo 1/0/N:1,2,3,4,14,15,16,17,5,6,19,7,18,10,11,12,8,9,13,24,25,23,22,20,21/E:(1,2)(3,4)(5,6)(7,8)/rA:43nCCCCCCCCCCCCCCCCCCCNNNFClClHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;d6s8;s3d4;s5;s6d11;;;;s14;s15;s13s14s15;s7;s8d13;s9s13s19;s16s17;s10;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s22;/rC:2.6406,3.9601,0;4.2907,3.4239,0;2.9513,4.9161,0;4.6013,4.3799,0;.868,-.4979,0;.868,1.5137,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;3.9332,5.1309,0;;0,1.0058,0;3.2858,.5022,0;5.9742,.848,0;4.8603,-.4822,0;6.7449,.2027,0;5.631,-1.1275,0;5.0358,.5023,0;3.0028,2.2678,0;2.6938,-.3126,0;2.6938,1.3168,0;6.5772,-.7884,0;4.2423,6.0819,0;-.8653,-.5012,0;-.8675,1.5033,0;2.1517,3.8555,0;4.6247,3.0519,0;2.6156,5.2867,0;5.0907,4.4824,0;.8677,-.9979,0;.868,2.0137,0;5.7229,1.2803,0;6.3566,1.1702,0;4.6103,-.9152,0;4.3906,-.3108,0;6.9936,.6364,0;7.2155,.034,0;5.8797,-1.5613,0;5.2477,-1.4486,0;4.948,.9945,0;3.4784,2.1133,0;2.5273,2.4224,0;6.9605,-1.1094,0;

Duplicates CHEMBL110368_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110368_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110368_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110368_p0.sdf

Formula	C₁₉H₁₈Cl₂FN₃
MW	378.28
InChIKey	WAFXPQSOYPOPEQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.11
logP	5.3263
PSA	29.85
MR	104.257
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.81667
PM7_Total_Energy_ev	-4134.17008
PM7_Electronic_Energy_ev	-31951.09073
PM7_Dipole_Debye	4.54984
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.329
PM7_LUMO_Energy_ev	-0.938
PM7_COSMO_Area_square_ang	356.91
PM7_COSMO_Volue_cubic_ang	426.49
PM7_Electron_Affinity_ev	0.938
PM7_Ionization_Energy_ev	9.329
PM7_Energy_Gap_ev	8.391
PM7_Global_Hardness_ev	4.1955
PM7_Global_Softness_ev	0.23835061375283043
PM7_Chemical_Potential_ev	-5.1335
PM7_Electronigativity_ev	5.1335
PM7_Back_Donation_Energy_ev	-1.048875
PM7_Electrophilicity_ev	3.1406056787033725
OPENEYE_Name	5,6-dichloro-1-[(4-fluorophenyl)methyl]-2-(4-piperidyl)benzimidazole
SMILES	c1cc(ccc1Cn2c3cc(c(cc3nc2C4CCNCC4)Cl)Cl)F
Canonical_SMILES	Fc1ccc(cc1)Cn1c(nc2c1cc(Cl)c(c2)Cl)C1CCNCC1
InChI	1/C19H18Cl2FN3/c20-15-9-17-18(10-16(15)21)25(11-12-1-3-14(22)4-2-12)19(24-17)13-5-7-23-8-6-13/h1-4,9-10,13,23H,5-8,11H2
InChI_3D	1S/C19H18Cl2FN3/c20-15-9-17-18(10-16(15)21)25(11-12-1-3-14(22)4-2-12)19(24-17)13-5-7-23-8-6-13/h1-4,9-10,13,23H,5-8,11H2
AuxInfo	1/0/N:1,2,3,4,14,15,16,17,5,6,19,7,18,10,11,12,8,9,13,24,25,23,22,20,21/E:(1,2)(3,4)(5,6)(7,8)/rA:43nCCCCCCCCCCCCCCCCCCCNNNFClClHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;d6s8;s3d4;s5;s6d11;;;;s14;s15;s13s14s15;s7;s8d13;s9s13s19;s16s17;s10;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s22;/rC:2.6406,3.9601,0;4.2907,3.4239,0;2.9513,4.9161,0;4.6013,4.3799,0;.868,-.4979,0;.868,1.5137,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;3.9332,5.1309,0;;0,1.0058,0;3.2858,.5022,0;5.9742,.848,0;4.8603,-.4822,0;6.7449,.2027,0;5.631,-1.1275,0;5.0358,.5023,0;3.0028,2.2678,0;2.6938,-.3126,0;2.6938,1.3168,0;6.5772,-.7884,0;4.2423,6.0819,0;-.8653,-.5012,0;-.8675,1.5033,0;2.1517,3.8555,0;4.6247,3.0519,0;2.6156,5.2867,0;5.0907,4.4824,0;.8677,-.9979,0;.868,2.0137,0;5.7229,1.2803,0;6.3566,1.1702,0;4.6103,-.9152,0;4.3906,-.3108,0;6.9936,.6364,0;7.2155,.034,0;5.8797,-1.5613,0;5.2477,-1.4486,0;4.948,.9945,0;3.4784,2.1133,0;2.5273,2.4224,0;6.9605,-1.1094,0;
Duplicates	CHEMBL110368_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110368_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110368_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110368_p0.sdf