CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190045 (104142)

Formula C₈H₁₀S

MW 138.23

InChIKey ABROBCBIIWHVNS-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 2

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 2.91

logP 2.5377

PSA 38.8

MR 43.467

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.49764

PM7_Total_Energy_ev -1294.53958

PM7_Electronic_Energy_ev -6530.9385

PM7_Dipole_Debye 1.75879

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.746

PM7_LUMO_Energy_ev -0.412

PM7_COSMO_Area_square_ang 176.17

PM7_COSMO_Volue_cubic_ang 178.99

PM7_Electron_Affinity_ev 0.412

PM7_Ionization_Energy_ev 8.746

PM7_Energy_Gap_ev 8.334

PM7_Global_Hardness_ev 4.167

PM7_Global_Softness_ev 0.23998080153587714

PM7_Chemical_Potential_ev -4.579

PM7_Electronigativity_ev 4.579

PM7_Back_Donation_Energy_ev -1.04175

PM7_Electrophilicity_ev 2.515867650587953

OPENEYE_Name 2-ethylbenzenethiol

SMILES c1ccc(c(c1)CC)S

Canonical_SMILES CCc1ccccc1S

InChI 1/C8H10S/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3

InChI_3D 1S/C8H10S/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3

AuxInfo 1/0/N:7,8,1,2,3,4,5,6,9/rA:19nCCCCCCCCSHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.6025,2.4976,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;1.4863,2.4339,0;1.9837,1.5664,0;-.433,3.2604,0;

Duplicates ChEBI190045

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190045.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190045.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190045.sdf

Formula	C₈H₁₀S
MW	138.23
InChIKey	ABROBCBIIWHVNS-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	2
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	2.91
logP	2.5377
PSA	38.8
MR	43.467
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.49764
PM7_Total_Energy_ev	-1294.53958
PM7_Electronic_Energy_ev	-6530.9385
PM7_Dipole_Debye	1.75879
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.746
PM7_LUMO_Energy_ev	-0.412
PM7_COSMO_Area_square_ang	176.17
PM7_COSMO_Volue_cubic_ang	178.99
PM7_Electron_Affinity_ev	0.412
PM7_Ionization_Energy_ev	8.746
PM7_Energy_Gap_ev	8.334
PM7_Global_Hardness_ev	4.167
PM7_Global_Softness_ev	0.23998080153587714
PM7_Chemical_Potential_ev	-4.579
PM7_Electronigativity_ev	4.579
PM7_Back_Donation_Energy_ev	-1.04175
PM7_Electrophilicity_ev	2.515867650587953
OPENEYE_Name	2-ethylbenzenethiol
SMILES	c1ccc(c(c1)CC)S
Canonical_SMILES	CCc1ccccc1S
InChI	1/C8H10S/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3
InChI_3D	1S/C8H10S/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3
AuxInfo	1/0/N:7,8,1,2,3,4,5,6,9/rA:19nCCCCCCCCSHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.6025,2.4976,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;1.4863,2.4339,0;1.9837,1.5664,0;-.433,3.2604,0;
Duplicates	ChEBI190045
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190045.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190045.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190045.sdf