CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108243 (8807)

Formula C₂₂H₁₇ClN₂O₂

MW 376.84

InChIKey GLYQQBFMZKSXNY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.65

logP 5.1916

PSA 44.12

MR 107.208

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.26952

PM7_Total_Energy_ev -4160.3368

PM7_Electronic_Energy_ev -33132.75516

PM7_Dipole_Debye 3.02167

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.095

PM7_LUMO_Energy_ev -0.962

PM7_COSMO_Area_square_ang 372.64

PM7_COSMO_Volue_cubic_ang 436.4

PM7_Electron_Affinity_ev 0.962

PM7_Ionization_Energy_ev 9.095

PM7_Energy_Gap_ev 8.133

PM7_Global_Hardness_ev 4.0665

PM7_Global_Softness_ev 0.24591171769334808

PM7_Chemical_Potential_ev -5.0285

PM7_Electronigativity_ev 5.0285

PM7_Back_Donation_Energy_ev -1.016625

PM7_Electrophilicity_ev 3.1090387618345012

OPENEYE_Name methyl 4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]benzoate

SMILES c1ccc2c(c1)nc(n2Cc3ccc(cc3)Cl)c4ccc(cc4)C(=O)OC

Canonical_SMILES COC(=O)c1ccc(cc1)c1nc2c(n1Cc1ccc(cc1)Cl)cccc2

InChI 1/C22H17ClN2O2/c1-27-22(26)17-10-8-16(9-11-17)21-24-19-4-2-3-5-20(19)25(21)14-15-6-12-18(23)13-7-15/h2-13H,14H2,1H3

InChI_3D 1S/C22H17ClN2O2/c1-27-22(26)17-10-8-16(9-11-17)21-24-19-4-2-3-5-20(19)25(21)14-15-6-12-18(23)13-7-15/h2-13H,14H2,1H3

AuxInfo 1/0/N:21,1,2,9,10,7,8,3,4,5,6,11,12,22,15,13,14,18,16,17,19,20,27,23,24,25,26/E:(6,7)(8,9)(10,11)(12,13)/rA:44nCCCCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s1;s2;d7;s8;s3d4;s5d6;s7d8;d9;d10s16;s11d12;s13;s14;;s15;s16d19;s17s19s22;d20;s20s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;/rC:;0,1.0058,0;4.7832,1.3698,0;4.7833,-.3652,0;5.7884,1.3698,0;5.7885,-.3652,0;2.6406,3.9601,0;4.2907,3.4239,0;.868,-.4979,0;.868,1.5137,0;2.9513,4.9161,0;4.6013,4.3799,0;4.2858,.5023,0;6.2962,.5024,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;3.9332,5.1309,0;3.2858,.5022,0;7.2962,.5024,0;8.7961,1.3685,0;3.0029,2.2678,0;2.6938,-.3126,0;2.6938,1.3168,0;7.7962,-.3636,0;7.7961,1.3685,0;4.2423,6.0819,0;-.4327,-.2506,0;-.4337,1.2545,0;4.5326,1.8024,0;4.5327,-.7979,0;6.0371,1.8036,0;6.0373,-.7989,0;2.1517,3.8555,0;4.6247,3.0519,0;.8677,-.9979,0;.868,2.0137,0;2.6156,5.2867,0;5.0907,4.4824,0;8.7961,1.8685,0;8.7962,.8685,0;9.2961,1.3686,0;3.4784,2.1133,0;2.5273,2.4224,0;

Duplicates CHEMBL108243

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108243.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108243.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108243.sdf

Formula	C₂₂H₁₇ClN₂O₂
MW	376.84
InChIKey	GLYQQBFMZKSXNY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.65
logP	5.1916
PSA	44.12
MR	107.208
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.26952
PM7_Total_Energy_ev	-4160.3368
PM7_Electronic_Energy_ev	-33132.75516
PM7_Dipole_Debye	3.02167
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.095
PM7_LUMO_Energy_ev	-0.962
PM7_COSMO_Area_square_ang	372.64
PM7_COSMO_Volue_cubic_ang	436.4
PM7_Electron_Affinity_ev	0.962
PM7_Ionization_Energy_ev	9.095
PM7_Energy_Gap_ev	8.133
PM7_Global_Hardness_ev	4.0665
PM7_Global_Softness_ev	0.24591171769334808
PM7_Chemical_Potential_ev	-5.0285
PM7_Electronigativity_ev	5.0285
PM7_Back_Donation_Energy_ev	-1.016625
PM7_Electrophilicity_ev	3.1090387618345012
OPENEYE_Name	methyl 4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]benzoate
SMILES	c1ccc2c(c1)nc(n2Cc3ccc(cc3)Cl)c4ccc(cc4)C(=O)OC
Canonical_SMILES	COC(=O)c1ccc(cc1)c1nc2c(n1Cc1ccc(cc1)Cl)cccc2
InChI	1/C22H17ClN2O2/c1-27-22(26)17-10-8-16(9-11-17)21-24-19-4-2-3-5-20(19)25(21)14-15-6-12-18(23)13-7-15/h2-13H,14H2,1H3
InChI_3D	1S/C22H17ClN2O2/c1-27-22(26)17-10-8-16(9-11-17)21-24-19-4-2-3-5-20(19)25(21)14-15-6-12-18(23)13-7-15/h2-13H,14H2,1H3
AuxInfo	1/0/N:21,1,2,9,10,7,8,3,4,5,6,11,12,22,15,13,14,18,16,17,19,20,27,23,24,25,26/E:(6,7)(8,9)(10,11)(12,13)/rA:44nCCCCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s1;s2;d7;s8;s3d4;s5d6;s7d8;d9;d10s16;s11d12;s13;s14;;s15;s16d19;s17s19s22;d20;s20s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;/rC:;0,1.0058,0;4.7832,1.3698,0;4.7833,-.3652,0;5.7884,1.3698,0;5.7885,-.3652,0;2.6406,3.9601,0;4.2907,3.4239,0;.868,-.4979,0;.868,1.5137,0;2.9513,4.9161,0;4.6013,4.3799,0;4.2858,.5023,0;6.2962,.5024,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;3.9332,5.1309,0;3.2858,.5022,0;7.2962,.5024,0;8.7961,1.3685,0;3.0029,2.2678,0;2.6938,-.3126,0;2.6938,1.3168,0;7.7962,-.3636,0;7.7961,1.3685,0;4.2423,6.0819,0;-.4327,-.2506,0;-.4337,1.2545,0;4.5326,1.8024,0;4.5327,-.7979,0;6.0371,1.8036,0;6.0373,-.7989,0;2.1517,3.8555,0;4.6247,3.0519,0;.8677,-.9979,0;.868,2.0137,0;2.6156,5.2867,0;5.0907,4.4824,0;8.7961,1.8685,0;8.7962,.8685,0;9.2961,1.3686,0;3.4784,2.1133,0;2.5273,2.4224,0;
Duplicates	CHEMBL108243
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108243.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108243.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108243.sdf