CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110902_p0_t1 (11802)

Formula C₁₉H₁₉Cl₂N₄O₂

MW 406.29

InChIKey WFUOVHQCFNMJNL-LZOCJBJWNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.88

logP 5.8328

PSA 80.25

MR 114.083

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 203.95006

PM7_Total_Energy_ev -4449.08652

PM7_Electronic_Energy_ev -36054.54606

PM7_Dipole_Debye 22.59076

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.769

PM7_LUMO_Energy_ev -3.936

PM7_COSMO_Area_square_ang 380.83

PM7_COSMO_Volue_cubic_ang 453.22

PM7_Electron_Affinity_ev 3.936

PM7_Ionization_Energy_ev 11.769

PM7_Energy_Gap_ev 7.833

PM7_Global_Hardness_ev 3.9165

PM7_Global_Softness_ev 0.25533001404315075

PM7_Chemical_Potential_ev -7.8525

PM7_Electronigativity_ev 7.8525

PM7_Back_Donation_Energy_ev -0.979125

PM7_Electrophilicity_ev 7.87204854461892

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

SMILES c1cc(ccc1Cn2c3cc(c(cc3nc2C4CC[NH2+]CC4)Cl)Cl)N(=O)=O

Canonical_SMILES O=N(=O)c1ccc(cc1)Cn1c(nc2c1cc(Cl)c(c2)Cl)C1CC[NH2+]CC1

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/p+1/fC19H19Cl2N4O2/h22H/q+1

InChI_3D 1S/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/p+1

AuxInfo 1/1/N:1,2,3,4,14,15,16,17,5,6,19,7,18,10,11,12,8,9,13,26,27,23,20,21,22,24,25/E:(1,2)(3,4)(5,6)(7,8)(26,27)/F:m/E:m/CRV:25.5/rA:46nCCCCCCCCCCCCCCCCCCCNNNN+OOClClHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;d6s8;s3d4;s5;s6d11;;;;s14;s15;s13s14s15;s7;s8d13;s9s13s19;s10;s16s17;d22;d22;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s23;s23;/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;4.2423,6.0819,0;6.5772,-.7884,0;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;7.0772,-.7869,0;6.6635,-1.2809,0;

Duplicates CHEMBL110902_p0_t1;CHEMBL110902_p7_t0;CHEMBL110902_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110902_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110902_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110902_p0_t1.sdf

Formula	C₁₉H₁₉Cl₂N₄O₂
MW	406.29
InChIKey	WFUOVHQCFNMJNL-LZOCJBJWNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.88
logP	5.8328
PSA	80.25
MR	114.083
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	203.95006
PM7_Total_Energy_ev	-4449.08652
PM7_Electronic_Energy_ev	-36054.54606
PM7_Dipole_Debye	22.59076
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.769
PM7_LUMO_Energy_ev	-3.936
PM7_COSMO_Area_square_ang	380.83
PM7_COSMO_Volue_cubic_ang	453.22
PM7_Electron_Affinity_ev	3.936
PM7_Ionization_Energy_ev	11.769
PM7_Energy_Gap_ev	7.833
PM7_Global_Hardness_ev	3.9165
PM7_Global_Softness_ev	0.25533001404315075
PM7_Chemical_Potential_ev	-7.8525
PM7_Electronigativity_ev	7.8525
PM7_Back_Donation_Energy_ev	-0.979125
PM7_Electrophilicity_ev	7.87204854461892
OPENEYE_Name	5,6-dichloro-1-[(4-nitrophenyl)methyl]-2-piperidin-1-ium-4-yl-benzimidazole
SMILES	c1cc(ccc1Cn2c3cc(c(cc3nc2C4CC[NH2+]CC4)Cl)Cl)N(=O)=O
Canonical_SMILES	O=N(=O)c1ccc(cc1)Cn1c(nc2c1cc(Cl)c(c2)Cl)C1CC[NH2+]CC1
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/p+1/fC19H19Cl2N4O2/h22H/q+1
InChI_3D	1S/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/p+1
AuxInfo	1/1/N:1,2,3,4,14,15,16,17,5,6,19,7,18,10,11,12,8,9,13,26,27,23,20,21,22,24,25/E:(1,2)(3,4)(5,6)(7,8)(26,27)/F:m/E:m/CRV:25.5/rA:46nCCCCCCCCCCCCCCCCCCCNNNN+OOClClHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;d6s8;s3d4;s5;s6d11;;;;s14;s15;s13s14s15;s7;s8d13;s9s13s19;s10;s16s17;d22;d22;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s23;s23;/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;4.2423,6.0819,0;6.5772,-.7884,0;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;7.0772,-.7869,0;6.6635,-1.2809,0;
Duplicates	CHEMBL110902_p0_t1;CHEMBL110902_p7_t0;CHEMBL110902_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110902_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110902_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110902_p0_t1.sdf