CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34363 (10893)

Formula C₁₂H₁₀S₂

MW 218.33

InChIKey VRPKUXAKHIINGG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 4.42

logP 3.931

PSA 77.6

MR 66.382

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.14545

PM7_Total_Energy_ev -1962.31064

PM7_Electronic_Energy_ev -11326.08981

PM7_Dipole_Debye 2.32744

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.67

PM7_LUMO_Energy_ev -0.776

PM7_COSMO_Area_square_ang 247.59

PM7_COSMO_Volue_cubic_ang 261.53

PM7_Electron_Affinity_ev 0.776

PM7_Ionization_Energy_ev 8.67

PM7_Energy_Gap_ev 7.894

PM7_Global_Hardness_ev 3.947

PM7_Global_Softness_ev 0.25335697998479856

PM7_Chemical_Potential_ev -4.723

PM7_Electronigativity_ev 4.723

PM7_Back_Donation_Energy_ev -0.98675

PM7_Electrophilicity_ev 2.825782746389663

OPENEYE_Name 4-(4-sulfanylphenyl)benzenethiol

SMILES c1cc(ccc1c2ccc(cc2)S)S

Canonical_SMILES Sc1ccc(cc1)c1ccc(cc1)S

InChI 1/C12H10S2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,13-14H

InChI_3D 1S/C12H10S2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,13-14H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/rA:24nCCCCCCCCCCCCSSHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-1.4975,0;-.8675,-1.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-2.5027,0;-.8675,-2.5027,0;;0,-1,0;0,2.0104,0;0,-3.0104,0;0,3.0104,0;0,-4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-.433,3.2604,0;.433,-4.2604,0;

Duplicates ChEBI34363

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34363.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34363.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34363.sdf

Formula	C₁₂H₁₀S₂
MW	218.33
InChIKey	VRPKUXAKHIINGG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	4.42
logP	3.931
PSA	77.6
MR	66.382
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.14545
PM7_Total_Energy_ev	-1962.31064
PM7_Electronic_Energy_ev	-11326.08981
PM7_Dipole_Debye	2.32744
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.67
PM7_LUMO_Energy_ev	-0.776
PM7_COSMO_Area_square_ang	247.59
PM7_COSMO_Volue_cubic_ang	261.53
PM7_Electron_Affinity_ev	0.776
PM7_Ionization_Energy_ev	8.67
PM7_Energy_Gap_ev	7.894
PM7_Global_Hardness_ev	3.947
PM7_Global_Softness_ev	0.25335697998479856
PM7_Chemical_Potential_ev	-4.723
PM7_Electronigativity_ev	4.723
PM7_Back_Donation_Energy_ev	-0.98675
PM7_Electrophilicity_ev	2.825782746389663
OPENEYE_Name	4-(4-sulfanylphenyl)benzenethiol
SMILES	c1cc(ccc1c2ccc(cc2)S)S
Canonical_SMILES	Sc1ccc(cc1)c1ccc(cc1)S
InChI	1/C12H10S2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,13-14H
InChI_3D	1S/C12H10S2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,13-14H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/rA:24nCCCCCCCCCCCCSSHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-1.4975,0;-.8675,-1.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-2.5027,0;-.8675,-2.5027,0;;0,-1,0;0,2.0104,0;0,-3.0104,0;0,3.0104,0;0,-4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-.433,3.2604,0;.433,-4.2604,0;
Duplicates	ChEBI34363
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34363.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34363.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34363.sdf