CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111054 (11987)

Formula C₂₄H₁₉ClN₂O₂

MW 402.88

InChIKey XBIIFHQGMIKLAD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 6

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 6.39

logP 5.695

PSA 44.12

MR 117.142

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.56619

PM7_Total_Energy_ev -4432.63834

PM7_Electronic_Energy_ev -35132.32098

PM7_Dipole_Debye 1.90246

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.962

PM7_LUMO_Energy_ev -1.137

PM7_COSMO_Area_square_ang 417.98

PM7_COSMO_Volue_cubic_ang 466.78

PM7_Electron_Affinity_ev 1.137

PM7_Ionization_Energy_ev 8.962

PM7_Energy_Gap_ev 7.825

PM7_Global_Hardness_ev 3.9125

PM7_Global_Softness_ev 0.25559105431309903

PM7_Chemical_Potential_ev -5.0495

PM7_Electronigativity_ev 5.0495

PM7_Back_Donation_Energy_ev -0.978125

PM7_Electrophilicity_ev 3.258460095846645

OPENEYE_Name methyl 4-[(~{E})-2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]vinyl]benzoate

SMILES c1ccc2c(c1)nc(n2Cc3ccc(cc3)Cl)C=Cc4ccc(cc4)C(=O)OC

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

InChI 1/C24H19ClN2O2/c1-29-24(28)19-11-6-17(7-12-19)10-15-23-26-21-4-2-3-5-22(21)27(23)16-18-8-13-20(25)14-9-18/h2-15H,16H2,1H3

InChI_3D 1S/C24H19ClN2O2/c1-29-24(28)19-11-6-17(7-12-19)10-15-23-26-21-4-2-3-5-22(21)27(23)16-18-8-13-20(25)14-9-18/h2-15H,16H2,1H3/b15-10+

AuxInfo 1/0/N:23,1,2,9,10,3,4,7,8,20,5,6,11,12,21,24,13,15,14,18,16,17,19,22,29,25,26,27,28/E:(6,7)(8,9)(11,12)(13,14)/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s1;s2;d7;s8;s3d4;s5d6;s7d8;d9;d10s16;s11d12;;s13;s19w20;s14;;s15;s16d19;s17s19s24;d22;s22s23;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s21;s23;s23;s23;s24;s24;/rC:;0,1.0058,0;6.2832,2.2359,0;6.2833,.5009,0;7.2884,2.236,0;7.2885,.501,0;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;5.7857,1.3684,0;7.7961,1.3685,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;3.9332,5.1309,0;3.2858,.5022,0;4.7857,1.3683,0;4.2858,.5023,0;8.7961,1.3685,0;10.2961,2.2347,0;3.0029,2.2678,0;2.6938,-.3126,0;2.6938,1.3168,0;9.2962,.5025,0;9.2961,2.2346,0;4.2423,6.0819,0;-.4327,-.2506,0;-.4337,1.2545,0;6.0325,2.6685,0;6.0327,.0682,0;7.5371,2.6697,0;7.5372,.0672,0;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;4.5357,1.8013,0;4.5358,.0693,0;10.2961,2.7347,0;10.2961,1.7347,0;10.7961,2.2347,0;3.4784,2.1133,0;2.5273,2.4224,0;

Duplicates CHEMBL111054

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111054.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111054.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111054.sdf

Formula	C₂₄H₁₉ClN₂O₂
MW	402.88
InChIKey	XBIIFHQGMIKLAD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	6
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	6.39
logP	5.695
PSA	44.12
MR	117.142
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.56619
PM7_Total_Energy_ev	-4432.63834
PM7_Electronic_Energy_ev	-35132.32098
PM7_Dipole_Debye	1.90246
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.962
PM7_LUMO_Energy_ev	-1.137
PM7_COSMO_Area_square_ang	417.98
PM7_COSMO_Volue_cubic_ang	466.78
PM7_Electron_Affinity_ev	1.137
PM7_Ionization_Energy_ev	8.962
PM7_Energy_Gap_ev	7.825
PM7_Global_Hardness_ev	3.9125
PM7_Global_Softness_ev	0.25559105431309903
PM7_Chemical_Potential_ev	-5.0495
PM7_Electronigativity_ev	5.0495
PM7_Back_Donation_Energy_ev	-0.978125
PM7_Electrophilicity_ev	3.258460095846645
OPENEYE_Name	methyl 4-[(~{E})-2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]vinyl]benzoate
SMILES	c1ccc2c(c1)nc(n2Cc3ccc(cc3)Cl)C=Cc4ccc(cc4)C(=O)OC
Canonical_SMILES	COC(=O)c1ccc(cc1)/C=C/c1nc2c(n1Cc1ccc(cc1)Cl)cccc2
InChI	1/C24H19ClN2O2/c1-29-24(28)19-11-6-17(7-12-19)10-15-23-26-21-4-2-3-5-22(21)27(23)16-18-8-13-20(25)14-9-18/h2-15H,16H2,1H3
InChI_3D	1S/C24H19ClN2O2/c1-29-24(28)19-11-6-17(7-12-19)10-15-23-26-21-4-2-3-5-22(21)27(23)16-18-8-13-20(25)14-9-18/h2-15H,16H2,1H3/b15-10+
AuxInfo	1/0/N:23,1,2,9,10,3,4,7,8,20,5,6,11,12,21,24,13,15,14,18,16,17,19,22,29,25,26,27,28/E:(6,7)(8,9)(11,12)(13,14)/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s1;s2;d7;s8;s3d4;s5d6;s7d8;d9;d10s16;s11d12;;s13;s19w20;s14;;s15;s16d19;s17s19s24;d22;s22s23;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s21;s23;s23;s23;s24;s24;/rC:;0,1.0058,0;6.2832,2.2359,0;6.2833,.5009,0;7.2884,2.236,0;7.2885,.501,0;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;5.7857,1.3684,0;7.7961,1.3685,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;3.9332,5.1309,0;3.2858,.5022,0;4.7857,1.3683,0;4.2858,.5023,0;8.7961,1.3685,0;10.2961,2.2347,0;3.0029,2.2678,0;2.6938,-.3126,0;2.6938,1.3168,0;9.2962,.5025,0;9.2961,2.2346,0;4.2423,6.0819,0;-.4327,-.2506,0;-.4337,1.2545,0;6.0325,2.6685,0;6.0327,.0682,0;7.5371,2.6697,0;7.5372,.0672,0;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;4.5357,1.8013,0;4.5358,.0693,0;10.2961,2.7347,0;10.2961,1.7347,0;10.7961,2.2347,0;3.4784,2.1133,0;2.5273,2.4224,0;
Duplicates	CHEMBL111054
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111054.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111054.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111054.sdf