CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110902_p0_t0 (11801)

Formula C₁₉H₁₈Cl₂N₄O₂

MW 405.28

InChIKey WFUOVHQCFNMJNL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.27

logP 5.51

PSA 79.51

MR 111.54

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.8325

PM7_Total_Energy_ev -4442.31986

PM7_Electronic_Energy_ev -35626.13003

PM7_Dipole_Debye 4.78538

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.448

PM7_LUMO_Energy_ev -1.741

PM7_COSMO_Area_square_ang 378.25

PM7_COSMO_Volue_cubic_ang 450.08

PM7_Electron_Affinity_ev 1.741

PM7_Ionization_Energy_ev 9.448

PM7_Energy_Gap_ev 7.707

PM7_Global_Hardness_ev 3.8535

PM7_Global_Softness_ev 0.2595043466978072

PM7_Chemical_Potential_ev -5.5945

PM7_Electronigativity_ev 5.5945

PM7_Back_Donation_Energy_ev -0.963375

PM7_Electrophilicity_ev 4.0610393473465685

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

SMILES c1cc(ccc1Cn2c3cc(c(cc3nc2C4CCNCC4)Cl)Cl)[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1ccc(cc1)Cn1c(nc2c1cc(Cl)c(c2)Cl)C1CCNCC1

InChI 1/C19H18Cl2N4O2/c20-15-9-17-18(10-16(15)21)24(19(23-17)13-5-7-22-8-6-13)11-12-1-3-14(4-2-12)25(26)27/h1-4,9-10,13,22H,5-8,11H2

InChI_3D 1S/C19H19Cl2N4O2/c20-15-9-17-18(10-16(15)21)24(19(23-17)13-5-7-22-8-6-13)11-12-1-3-14(4-2-12)25(26)27/h1-4,9-10,13,22H,5-8,11H2,(H,26,27)

AuxInfo 1/0/N:1,2,3,4,14,15,16,17,5,6,19,7,18,10,11,12,8,9,13,26,27,22,20,21,23,24,25/E:(1,2)(3,4)(5,6)(7,8)(26,27)/CRV:25.5/rA:45nCCCCCCCCCCCCCCCCCCCNNNN+O-OClClHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;d6s8;s3d4;s5;s6d11;;;;s14;s15;s13s14s15;s7;s8d13;s9s13s19;s16s17;s10;s23;d23;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;3.5732,6.8251,0;5.2204,6.2898,0;-.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 CHEMBL110902_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110902_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110902_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110902_p0_t0.sdf

Formula	C₁₉H₁₈Cl₂N₄O₂
MW	405.28
InChIKey	WFUOVHQCFNMJNL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.27
logP	5.51
PSA	79.51
MR	111.54
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.8325
PM7_Total_Energy_ev	-4442.31986
PM7_Electronic_Energy_ev	-35626.13003
PM7_Dipole_Debye	4.78538
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.448
PM7_LUMO_Energy_ev	-1.741
PM7_COSMO_Area_square_ang	378.25
PM7_COSMO_Volue_cubic_ang	450.08
PM7_Electron_Affinity_ev	1.741
PM7_Ionization_Energy_ev	9.448
PM7_Energy_Gap_ev	7.707
PM7_Global_Hardness_ev	3.8535
PM7_Global_Softness_ev	0.2595043466978072
PM7_Chemical_Potential_ev	-5.5945
PM7_Electronigativity_ev	5.5945
PM7_Back_Donation_Energy_ev	-0.963375
PM7_Electrophilicity_ev	4.0610393473465685
OPENEYE_Name	5,6-dichloro-1-[(4-nitrophenyl)methyl]-2-(4-piperidyl)benzimidazole
SMILES	c1cc(ccc1Cn2c3cc(c(cc3nc2C4CCNCC4)Cl)Cl)[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ccc(cc1)Cn1c(nc2c1cc(Cl)c(c2)Cl)C1CCNCC1
InChI	1/C19H18Cl2N4O2/c20-15-9-17-18(10-16(15)21)24(19(23-17)13-5-7-22-8-6-13)11-12-1-3-14(4-2-12)25(26)27/h1-4,9-10,13,22H,5-8,11H2
InChI_3D	1S/C19H19Cl2N4O2/c20-15-9-17-18(10-16(15)21)24(19(23-17)13-5-7-22-8-6-13)11-12-1-3-14(4-2-12)25(26)27/h1-4,9-10,13,22H,5-8,11H2,(H,26,27)
AuxInfo	1/0/N:1,2,3,4,14,15,16,17,5,6,19,7,18,10,11,12,8,9,13,26,27,22,20,21,23,24,25/E:(1,2)(3,4)(5,6)(7,8)(26,27)/CRV:25.5/rA:45nCCCCCCCCCCCCCCCCCCCNNNN+O-OClClHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;d6s8;s3d4;s5;s6d11;;;;s14;s15;s13s14s15;s7;s8d13;s9s13s19;s16s17;s10;s23;d23;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;3.5732,6.8251,0;5.2204,6.2898,0;-.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	CHEMBL110902_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110902_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110902_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110902_p0_t0.sdf