CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34625 (11121)

Formula C₁₃H₁₀Cl₂S

MW 269.19

InChIKey ZHLKXBJTJHRTTE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 1

XLogP3 0

XLogP 5.47

logP 5.2857

PSA 25.3

MR 72.67

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.47256

PM7_Total_Energy_ev -2442.15439

PM7_Electronic_Energy_ev -13996.55634

PM7_Dipole_Debye 1.56028

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.853

PM7_LUMO_Energy_ev -0.887

PM7_COSMO_Area_square_ang 281.08

PM7_COSMO_Volue_cubic_ang 300.65

PM7_Electron_Affinity_ev 0.887

PM7_Ionization_Energy_ev 8.853

PM7_Energy_Gap_ev 7.966

PM7_Global_Hardness_ev 3.983

PM7_Global_Softness_ev 0.25106703489831783

PM7_Chemical_Potential_ev -4.87

PM7_Electronigativity_ev 4.87

PM7_Back_Donation_Energy_ev -0.99575

PM7_Electrophilicity_ev 2.9772658799899574

OPENEYE_Name 1-chloro-4-[(4-chlorophenyl)methylsulfanyl]benzene

SMILES c1cc(ccc1CSc2ccc(cc2)Cl)Cl

Canonical_SMILES Clc1ccc(cc1)SCc1ccc(cc1)Cl

InChI 1/C13H10Cl2S/c14-11-3-1-10(2-4-11)9-16-13-7-5-12(15)6-8-13/h1-8H,9H2

InChI_3D 1S/C13H10Cl2S/c14-11-3-1-10(2-4-11)9-16-13-7-5-12(15)6-8-13/h1-8H,9H2

AuxInfo 1/0/N:1,2,5,6,7,8,3,4,13,9,11,12,10,15,16,14/E:(1,2)(3,4)(5,6)(7,8)/rA:26nCCCCCCCCCCCCCSClClHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10s13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8631,-3.5,0;-1.7306,-1.9975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7337,-4.0026,0;-2.6012,-2.5001,0;;-.866,-2.5,0;0,2.0104,0;-2.6071,-3.5052,0;0,-1,0;0,-2,0;0,3.0104,0;-3.4731,-4.0052,0;-1.3001,.2469,0;1.3001,.2469,0;-.4297,-3.7494,0;-1.7299,-1.4975,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7322,-4.5026,0;-3.0334,-2.2488,0;.5,-1,0;-.5,-1,0;

Duplicates ChEBI34625

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34625.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34625.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34625.sdf

Formula	C₁₃H₁₀Cl₂S
MW	269.19
InChIKey	ZHLKXBJTJHRTTE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	1
XLogP3	0
XLogP	5.47
logP	5.2857
PSA	25.3
MR	72.67
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.47256
PM7_Total_Energy_ev	-2442.15439
PM7_Electronic_Energy_ev	-13996.55634
PM7_Dipole_Debye	1.56028
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.853
PM7_LUMO_Energy_ev	-0.887
PM7_COSMO_Area_square_ang	281.08
PM7_COSMO_Volue_cubic_ang	300.65
PM7_Electron_Affinity_ev	0.887
PM7_Ionization_Energy_ev	8.853
PM7_Energy_Gap_ev	7.966
PM7_Global_Hardness_ev	3.983
PM7_Global_Softness_ev	0.25106703489831783
PM7_Chemical_Potential_ev	-4.87
PM7_Electronigativity_ev	4.87
PM7_Back_Donation_Energy_ev	-0.99575
PM7_Electrophilicity_ev	2.9772658799899574
OPENEYE_Name	1-chloro-4-[(4-chlorophenyl)methylsulfanyl]benzene
SMILES	c1cc(ccc1CSc2ccc(cc2)Cl)Cl
Canonical_SMILES	Clc1ccc(cc1)SCc1ccc(cc1)Cl
InChI	1/C13H10Cl2S/c14-11-3-1-10(2-4-11)9-16-13-7-5-12(15)6-8-13/h1-8H,9H2
InChI_3D	1S/C13H10Cl2S/c14-11-3-1-10(2-4-11)9-16-13-7-5-12(15)6-8-13/h1-8H,9H2
AuxInfo	1/0/N:1,2,5,6,7,8,3,4,13,9,11,12,10,15,16,14/E:(1,2)(3,4)(5,6)(7,8)/rA:26nCCCCCCCCCCCCCSClClHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10s13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8631,-3.5,0;-1.7306,-1.9975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7337,-4.0026,0;-2.6012,-2.5001,0;;-.866,-2.5,0;0,2.0104,0;-2.6071,-3.5052,0;0,-1,0;0,-2,0;0,3.0104,0;-3.4731,-4.0052,0;-1.3001,.2469,0;1.3001,.2469,0;-.4297,-3.7494,0;-1.7299,-1.4975,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7322,-4.5026,0;-3.0334,-2.2488,0;.5,-1,0;-.5,-1,0;
Duplicates	ChEBI34625
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34625.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34625.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34625.sdf