CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188351 (102689)

Formula C₈H₁₈S

MW 146.29

InChIKey KZCOBXFFBQJQHH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 7

Unbranched_Chain 9

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 3.99

logP 3.2767

PSA 38.8

MR 48.499

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.73957

PM7_Total_Energy_ev -1403.40654

PM7_Electronic_Energy_ev -7557.66915

PM7_Dipole_Debye 1.97683

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.828

PM7_LUMO_Energy_ev -0.244

PM7_COSMO_Area_square_ang 221.52

PM7_COSMO_Volue_cubic_ang 219.67

PM7_Electron_Affinity_ev 0.244

PM7_Ionization_Energy_ev 8.828

PM7_Energy_Gap_ev 8.584

PM7_Global_Hardness_ev 4.292

PM7_Global_Softness_ev 0.23299161230195714

PM7_Chemical_Potential_ev -4.536

PM7_Electronigativity_ev 4.536

PM7_Back_Donation_Energy_ev -1.073

PM7_Electrophilicity_ev 2.3969356943150046

OPENEYE_Name octane-1-thiol

SMILES CCCCCCCCS

Canonical_SMILES CCCCCCCCS

InChI 1/C8H18S/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3

InChI_3D 1S/C8H18S/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9/rA:27nCCCCCCCCSHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s8;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;/rC:;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;0,6,0;0,7,0;0,8,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;-.5,4,0;.5,4,0;-.5,5,0;.5,5,0;-.5,6,0;.5,6,0;-.5,7,0;.5,7,0;-.433,8.25,0;

Duplicates ChEBI188351

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188351.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188351.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188351.sdf

Formula	C₈H₁₈S
MW	146.29
InChIKey	KZCOBXFFBQJQHH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	7
Unbranched_Chain	9
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	3.99
logP	3.2767
PSA	38.8
MR	48.499
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.73957
PM7_Total_Energy_ev	-1403.40654
PM7_Electronic_Energy_ev	-7557.66915
PM7_Dipole_Debye	1.97683
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.828
PM7_LUMO_Energy_ev	-0.244
PM7_COSMO_Area_square_ang	221.52
PM7_COSMO_Volue_cubic_ang	219.67
PM7_Electron_Affinity_ev	0.244
PM7_Ionization_Energy_ev	8.828
PM7_Energy_Gap_ev	8.584
PM7_Global_Hardness_ev	4.292
PM7_Global_Softness_ev	0.23299161230195714
PM7_Chemical_Potential_ev	-4.536
PM7_Electronigativity_ev	4.536
PM7_Back_Donation_Energy_ev	-1.073
PM7_Electrophilicity_ev	2.3969356943150046
OPENEYE_Name	octane-1-thiol
SMILES	CCCCCCCCS
Canonical_SMILES	CCCCCCCCS
InChI	1/C8H18S/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3
InChI_3D	1S/C8H18S/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9/rA:27nCCCCCCCCSHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s8;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;/rC:;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;0,6,0;0,7,0;0,8,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;-.5,4,0;.5,4,0;-.5,5,0;.5,5,0;-.5,6,0;.5,6,0;-.5,7,0;.5,7,0;-.433,8.25,0;
Duplicates	ChEBI188351
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188351.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188351.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188351.sdf