CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107973 (8531)

Formula C₂₇H₂₅ClN₂O₄S

MW 509.02

InChIKey ZVDLSNQVKXRSFK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.8

logP 6.3837

PSA 95.72

MR 138.873

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.36234

PM7_Total_Energy_ev -5650.66417

PM7_Electronic_Energy_ev -55427.40978

PM7_Dipole_Debye 5.22724

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.783

PM7_LUMO_Energy_ev -0.795

PM7_COSMO_Area_square_ang 426.91

PM7_COSMO_Volue_cubic_ang 604.69

PM7_Electron_Affinity_ev 0.795

PM7_Ionization_Energy_ev 8.783

PM7_Energy_Gap_ev 7.988

PM7_Global_Hardness_ev 3.994

PM7_Global_Softness_ev 0.25037556334501754

PM7_Chemical_Potential_ev -4.789

PM7_Electronigativity_ev 4.789

PM7_Back_Donation_Energy_ev -0.9985

PM7_Electrophilicity_ev 2.8711218077115674

OPENEYE_Name diethyl 5-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylmethyl]benzene-1,3-dicarboxylate

SMILES c1ccc2c(c1)nc(n2Cc3ccc(cc3)Cl)SCc4cc(cc(c4)C(=O)OCC)C(=O)OCC

Canonical_SMILES CCOC(=O)c1cc(CSc2nc3c(n2Cc2ccc(cc2)Cl)cccc3)cc(c1)C(=O)OCC

InChI 1/C27H25ClN2O4S/c1-3-33-25(31)20-13-19(14-21(15-20)26(32)34-4-2)17-35-27-29-23-7-5-6-8-24(23)30(27)16-18-9-11-22(28)12-10-18/h5-15H,3-4,16-17H2,1-2H3

InChI_3D 1S/C27H25ClN2O4S/c1-3-33-25(31)20-13-19(14-21(15-20)26(32)34-4-2)17-35-27-29-23-7-5-6-8-24(23)30(27)16-18-9-11-22(28)12-10-18/h5-15H,3-4,16-17H2,1-2H3

AuxInfo 1/0/N:22,23,26,27,1,2,5,6,3,4,7,8,10,11,9,24,25,14,15,12,13,18,16,17,20,21,19,35,28,29,30,31,32,33,34/E:(1,2)(3,4)(9,10)(11,12)(13,14)(20,21)(25,26)(31,32)(33,34)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;;;d9s10;s9d11;s3d4;d10s11;d5;d6s16;s7d8;;s12;s13;;;s14;s15;s22;s23;s16d19;s17s19s24;d20;d21;s20s26;s21s27;s19s25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:;0,1.0058,0;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;6.2912,-2.9707,0;4.7885,-2.1032,0;6.291,-1.2356,0;5.2912,-2.9737,0;6.7937,-2.1061,0;3.3119,3.2189,0;5.2859,-1.2297,0;1.736,-.0013,0;1.736,1.0058,0;3.9332,5.1309,0;3.2858,.5022,0;4.4185,-4.4906,0;7.7937,-2.1075,0;6.9198,-5.3528,0;10.2925,-2.977,0;3.0029,2.2678,0;4.7858,-.3637,0;5.9198,-5.3543,0;9.2925,-2.9756,0;2.6938,-.3126,0;2.6938,1.3168,0;3.4185,-4.4921,0;8.2949,-1.2422,0;4.9198,-5.3558,0;8.2925,-2.9742,0;4.2858,.5023,0;4.2423,6.0819,0;-.4327,-.2506,0;-.4337,1.2545,0;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;6.5412,-3.4037,0;4.2885,-2.1047,0;6.5423,-.8033,0;6.9205,-5.8528,0;6.919,-4.8528,0;7.4198,-5.3521,0;10.2918,-3.477,0;10.2932,-2.477,0;10.7925,-2.9777,0;3.4784,2.1133,0;2.5273,2.4224,0;5.2188,-.1137,0;4.3529,-.6138,0;5.919,-4.8543,0;5.9205,-5.8543,0;9.2932,-2.4756,0;9.2918,-3.4756,0;

Duplicates CHEMBL107973

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107973.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107973.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107973.sdf

Formula	C₂₇H₂₅ClN₂O₄S
MW	509.02
InChIKey	ZVDLSNQVKXRSFK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.8
logP	6.3837
PSA	95.72
MR	138.873
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.36234
PM7_Total_Energy_ev	-5650.66417
PM7_Electronic_Energy_ev	-55427.40978
PM7_Dipole_Debye	5.22724
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.783
PM7_LUMO_Energy_ev	-0.795
PM7_COSMO_Area_square_ang	426.91
PM7_COSMO_Volue_cubic_ang	604.69
PM7_Electron_Affinity_ev	0.795
PM7_Ionization_Energy_ev	8.783
PM7_Energy_Gap_ev	7.988
PM7_Global_Hardness_ev	3.994
PM7_Global_Softness_ev	0.25037556334501754
PM7_Chemical_Potential_ev	-4.789
PM7_Electronigativity_ev	4.789
PM7_Back_Donation_Energy_ev	-0.9985
PM7_Electrophilicity_ev	2.8711218077115674
OPENEYE_Name	diethyl 5-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylmethyl]benzene-1,3-dicarboxylate
SMILES	c1ccc2c(c1)nc(n2Cc3ccc(cc3)Cl)SCc4cc(cc(c4)C(=O)OCC)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1cc(CSc2nc3c(n2Cc2ccc(cc2)Cl)cccc3)cc(c1)C(=O)OCC
InChI	1/C27H25ClN2O4S/c1-3-33-25(31)20-13-19(14-21(15-20)26(32)34-4-2)17-35-27-29-23-7-5-6-8-24(23)30(27)16-18-9-11-22(28)12-10-18/h5-15H,3-4,16-17H2,1-2H3
InChI_3D	1S/C27H25ClN2O4S/c1-3-33-25(31)20-13-19(14-21(15-20)26(32)34-4-2)17-35-27-29-23-7-5-6-8-24(23)30(27)16-18-9-11-22(28)12-10-18/h5-15H,3-4,16-17H2,1-2H3
AuxInfo	1/0/N:22,23,26,27,1,2,5,6,3,4,7,8,10,11,9,24,25,14,15,12,13,18,16,17,20,21,19,35,28,29,30,31,32,33,34/E:(1,2)(3,4)(9,10)(11,12)(13,14)(20,21)(25,26)(31,32)(33,34)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;;;d9s10;s9d11;s3d4;d10s11;d5;d6s16;s7d8;;s12;s13;;;s14;s15;s22;s23;s16d19;s17s19s24;d20;d21;s20s26;s21s27;s19s25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:;0,1.0058,0;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;6.2912,-2.9707,0;4.7885,-2.1032,0;6.291,-1.2356,0;5.2912,-2.9737,0;6.7937,-2.1061,0;3.3119,3.2189,0;5.2859,-1.2297,0;1.736,-.0013,0;1.736,1.0058,0;3.9332,5.1309,0;3.2858,.5022,0;4.4185,-4.4906,0;7.7937,-2.1075,0;6.9198,-5.3528,0;10.2925,-2.977,0;3.0029,2.2678,0;4.7858,-.3637,0;5.9198,-5.3543,0;9.2925,-2.9756,0;2.6938,-.3126,0;2.6938,1.3168,0;3.4185,-4.4921,0;8.2949,-1.2422,0;4.9198,-5.3558,0;8.2925,-2.9742,0;4.2858,.5023,0;4.2423,6.0819,0;-.4327,-.2506,0;-.4337,1.2545,0;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;6.5412,-3.4037,0;4.2885,-2.1047,0;6.5423,-.8033,0;6.9205,-5.8528,0;6.919,-4.8528,0;7.4198,-5.3521,0;10.2918,-3.477,0;10.2932,-2.477,0;10.7925,-2.9777,0;3.4784,2.1133,0;2.5273,2.4224,0;5.2188,-.1137,0;4.3529,-.6138,0;5.919,-4.8543,0;5.9205,-5.8543,0;9.2932,-2.4756,0;9.2918,-3.4756,0;
Duplicates	CHEMBL107973
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107973.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107973.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107973.sdf