CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192308 (105941)

Formula C₈H₁₀S

MW 138.23

InChIKey OFQPKKGMNWASPN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 2

Unbranched_Chain 3

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 0

XLogP3 0

XLogP 2.61

logP 2.5496

PSA 25.3

MR 43.806

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.39967

PM7_Total_Energy_ev -1294.2146

PM7_Electronic_Energy_ev -6330.64287

PM7_Dipole_Debye 1.81189

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.457

PM7_LUMO_Energy_ev 0.003

PM7_COSMO_Area_square_ang 182.55

PM7_COSMO_Volue_cubic_ang 181.77

PM7_Electron_Affinity_ev -0.003

PM7_Ionization_Energy_ev 8.457

PM7_Energy_Gap_ev 8.46

PM7_Global_Hardness_ev 4.23

PM7_Global_Softness_ev 0.2364066193853428

PM7_Chemical_Potential_ev -4.227

PM7_Electronigativity_ev 4.227

PM7_Back_Donation_Energy_ev -1.0575

PM7_Electrophilicity_ev 2.112001063829787

OPENEYE_Name methylsulfanylmethylbenzene

SMILES c1ccc(cc1)CSC

Canonical_SMILES CSCc1ccccc1

InChI 1/C8H10S/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3

InChI_3D 1S/C8H10S/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3

AuxInfo 1/0/N:7,1,2,3,4,5,8,6,9/E:(3,4)(5,6)/rA:19nCCCCCCCCSHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2,3.0104,0;0,3.0104,0;-1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2,2.5104,0;-2,3.5104,0;-2.5,3.0104,0;0,3.5104,0;.5,3.0104,0;

Duplicates ChEBI192308

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192308.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192308.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192308.sdf

Formula	C₈H₁₀S
MW	138.23
InChIKey	OFQPKKGMNWASPN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	2
Unbranched_Chain	3
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	0
XLogP3	0
XLogP	2.61
logP	2.5496
PSA	25.3
MR	43.806
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.39967
PM7_Total_Energy_ev	-1294.2146
PM7_Electronic_Energy_ev	-6330.64287
PM7_Dipole_Debye	1.81189
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.457
PM7_LUMO_Energy_ev	0.003
PM7_COSMO_Area_square_ang	182.55
PM7_COSMO_Volue_cubic_ang	181.77
PM7_Electron_Affinity_ev	-0.003
PM7_Ionization_Energy_ev	8.457
PM7_Energy_Gap_ev	8.46
PM7_Global_Hardness_ev	4.23
PM7_Global_Softness_ev	0.2364066193853428
PM7_Chemical_Potential_ev	-4.227
PM7_Electronigativity_ev	4.227
PM7_Back_Donation_Energy_ev	-1.0575
PM7_Electrophilicity_ev	2.112001063829787
OPENEYE_Name	methylsulfanylmethylbenzene
SMILES	c1ccc(cc1)CSC
Canonical_SMILES	CSCc1ccccc1
InChI	1/C8H10S/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChI_3D	1S/C8H10S/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
AuxInfo	1/0/N:7,1,2,3,4,5,8,6,9/E:(3,4)(5,6)/rA:19nCCCCCCCCSHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2,3.0104,0;0,3.0104,0;-1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2,2.5104,0;-2,3.5104,0;-2.5,3.0104,0;0,3.5104,0;.5,3.0104,0;
Duplicates	ChEBI192308
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192308.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192308.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192308.sdf