CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108616_s0_t1 (9230)

Formula C₂₃H₂₁ClN₂OS

MW 408.94

InChIKey CFGZNBTZRKMBCN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.21

logP 6.0836

PSA 63.35

MR 117.635

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.27115

PM7_Total_Energy_ev -4219.06229

PM7_Electronic_Energy_ev -36707.06251

PM7_Dipole_Debye 2.96516

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.644

PM7_LUMO_Energy_ev -0.671

PM7_COSMO_Area_square_ang 380.63

PM7_COSMO_Volue_cubic_ang 488.6

PM7_Electron_Affinity_ev 0.671

PM7_Ionization_Energy_ev 8.644

PM7_Energy_Gap_ev 7.973

PM7_Global_Hardness_ev 3.9865

PM7_Global_Softness_ev 0.25084660729963626

PM7_Chemical_Potential_ev -4.6575

PM7_Electronigativity_ev 4.6575

PM7_Back_Donation_Energy_ev -0.996625

PM7_Electrophilicity_ev 2.7207207136585976

OPENEYE_Name (1~{S})-1-[4-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylmethyl]phenyl]ethanol

SMILES c1cc(ccc1CSc2nc3ccccc3n2Cc4ccc(cc4)Cl)C(C)O

Canonical_SMILES Clc1ccc(cc1)Cn1c(SCc2ccc(cc2)[C@@H](O)C)nc2c1cccc2

InChI 1/C23H21ClN2OS/c1-16(27)19-10-6-18(7-11-19)15-28-23-25-21-4-2-3-5-22(21)26(23)14-17-8-12-20(24)13-9-17/h2-13,16,27H,14-15H2,1H3

InChI_3D 1S/C23H21ClN2OS/c1-16(27)19-10-6-18(7-11-19)15-28-23-25-21-4-2-3-5-22(21)26(23)14-17-8-12-20(24)13-9-17/h2-13,16,27H,14-15H2,1H3/t16-/m0/s1

AuxInfo 1/0/N:20,13,14,15,16,1,2,5,6,3,4,7,8,21,22,23,9,10,11,12,17,18,19,28,24,25,26,27/E:(6,7)(8,9)(10,11)(12,13)/rA:49cCCCCCCCCCCCCCCCCCCCCCCCNNOSClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s5d6;s1d2;s3d4;s7d8;;d13;s13;s14;d15;d16s17;;;s9;s10;s11s20;s17d19;s18s19s21;s23;s19s22;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;s20;s20;s20;s21;s21;s22;s22;s23;s26;/rC:4.7834,-2.0944,0;6.2859,-1.2268,0;5.2861,-2.9649,0;6.7886,-2.0973,0;2.6406,3.9601,0;4.2907,3.4239,0;2.9513,4.9161,0;4.6013,4.3799,0;3.3119,3.2189,0;5.2859,-1.2297,0;6.2912,-2.9707,0;3.9332,5.1309,0;;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;7.2913,-4.7027,0;3.0029,2.2678,0;4.7858,-.3637,0;6.7913,-3.8367,0;2.6938,-.3126,0;2.6938,1.3168,0;5.9253,-4.3368,0;4.2858,.5023,0;4.2423,6.0819,0;4.2834,-2.0937,0;6.5353,-.7934,0;5.0348,-3.3971,0;7.2886,-2.0958,0;2.1517,3.8555,0;4.6247,3.0519,0;2.6156,5.2867,0;5.0907,4.4824,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;6.8583,-4.9528,0;7.7243,-4.4527,0;7.5413,-5.1357,0;3.4784,2.1133,0;2.5273,2.4224,0;5.2188,-.1137,0;4.3529,-.6138,0;7.2242,-3.5867,0;5.9253,-4.8368,0;

Duplicates CHEMBL108616_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108616_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108616_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108616_s0_t1.sdf

Formula	C₂₃H₂₁ClN₂OS
MW	408.94
InChIKey	CFGZNBTZRKMBCN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.21
logP	6.0836
PSA	63.35
MR	117.635
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.27115
PM7_Total_Energy_ev	-4219.06229
PM7_Electronic_Energy_ev	-36707.06251
PM7_Dipole_Debye	2.96516
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.644
PM7_LUMO_Energy_ev	-0.671
PM7_COSMO_Area_square_ang	380.63
PM7_COSMO_Volue_cubic_ang	488.6
PM7_Electron_Affinity_ev	0.671
PM7_Ionization_Energy_ev	8.644
PM7_Energy_Gap_ev	7.973
PM7_Global_Hardness_ev	3.9865
PM7_Global_Softness_ev	0.25084660729963626
PM7_Chemical_Potential_ev	-4.6575
PM7_Electronigativity_ev	4.6575
PM7_Back_Donation_Energy_ev	-0.996625
PM7_Electrophilicity_ev	2.7207207136585976
OPENEYE_Name	(1~{S})-1-[4-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylmethyl]phenyl]ethanol
SMILES	c1cc(ccc1CSc2nc3ccccc3n2Cc4ccc(cc4)Cl)C(C)O
Canonical_SMILES	Clc1ccc(cc1)Cn1c(SCc2ccc(cc2)[C@@H](O)C)nc2c1cccc2
InChI	1/C23H21ClN2OS/c1-16(27)19-10-6-18(7-11-19)15-28-23-25-21-4-2-3-5-22(21)26(23)14-17-8-12-20(24)13-9-17/h2-13,16,27H,14-15H2,1H3
InChI_3D	1S/C23H21ClN2OS/c1-16(27)19-10-6-18(7-11-19)15-28-23-25-21-4-2-3-5-22(21)26(23)14-17-8-12-20(24)13-9-17/h2-13,16,27H,14-15H2,1H3/t16-/m0/s1
AuxInfo	1/0/N:20,13,14,15,16,1,2,5,6,3,4,7,8,21,22,23,9,10,11,12,17,18,19,28,24,25,26,27/E:(6,7)(8,9)(10,11)(12,13)/rA:49cCCCCCCCCCCCCCCCCCCCCCCCNNOSClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s5d6;s1d2;s3d4;s7d8;;d13;s13;s14;d15;d16s17;;;s9;s10;s11s20;s17d19;s18s19s21;s23;s19s22;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;s20;s20;s20;s21;s21;s22;s22;s23;s26;/rC:4.7834,-2.0944,0;6.2859,-1.2268,0;5.2861,-2.9649,0;6.7886,-2.0973,0;2.6406,3.9601,0;4.2907,3.4239,0;2.9513,4.9161,0;4.6013,4.3799,0;3.3119,3.2189,0;5.2859,-1.2297,0;6.2912,-2.9707,0;3.9332,5.1309,0;;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;7.2913,-4.7027,0;3.0029,2.2678,0;4.7858,-.3637,0;6.7913,-3.8367,0;2.6938,-.3126,0;2.6938,1.3168,0;5.9253,-4.3368,0;4.2858,.5023,0;4.2423,6.0819,0;4.2834,-2.0937,0;6.5353,-.7934,0;5.0348,-3.3971,0;7.2886,-2.0958,0;2.1517,3.8555,0;4.6247,3.0519,0;2.6156,5.2867,0;5.0907,4.4824,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;6.8583,-4.9528,0;7.7243,-4.4527,0;7.5413,-5.1357,0;3.4784,2.1133,0;2.5273,2.4224,0;5.2188,-.1137,0;4.3529,-.6138,0;7.2242,-3.5867,0;5.9253,-4.8368,0;
Duplicates	CHEMBL108616_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108616_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108616_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108616_s0_t1.sdf