CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8474 (3818)

Formula C₃H₈S

MW 76.16

InChIKey KJRCEJOSASVSRA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 4

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 1

Unbranched_Chain 1

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 1.56

logP 1.3246

PSA 38.8

MR 24.464

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.7788

PM7_Total_Energy_ev -653.73709

PM7_Electronic_Energy_ev -2394.54548

PM7_Dipole_Debye 2.29267

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.834

PM7_LUMO_Energy_ev -0.246

PM7_COSMO_Area_square_ang 119.03

PM7_COSMO_Volue_cubic_ang 109.03

PM7_Electron_Affinity_ev 0.246

PM7_Ionization_Energy_ev 8.834

PM7_Energy_Gap_ev 8.588

PM7_Global_Hardness_ev 4.294

PM7_Global_Softness_ev 0.2328830926874709

PM7_Chemical_Potential_ev -4.54

PM7_Electronigativity_ev 4.54

PM7_Back_Donation_Energy_ev -1.0735

PM7_Electrophilicity_ev 2.4000465766185375

OPENEYE_Name propane-2-thiol

SMILES CC(C)S

Canonical_SMILES CC(S)C

InChI 1/C3H8S/c1-3(2)4/h3-4H,1-2H3

InChI_3D 1S/C3H8S/c1-3(2)4/h3-4H,1-2H3

AuxInfo 1/0/N:1,2,3,4/E:(1,2)/rA:12nCCCSHHHHHHHH/rB:;s1s2;s3;s1;s1;s1;s2;s2;s2;s3;s4;/rC:;0,2,0;0,1,0;-1,1,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,2,0;0,2.5,0;.5,2,0;.5,1,0;-1.25,.567,0;

Duplicates ChEBI8474

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8474.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8474.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8474.sdf

Formula	C₃H₈S
MW	76.16
InChIKey	KJRCEJOSASVSRA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	4
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	1
Unbranched_Chain	1
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	1.56
logP	1.3246
PSA	38.8
MR	24.464
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.7788
PM7_Total_Energy_ev	-653.73709
PM7_Electronic_Energy_ev	-2394.54548
PM7_Dipole_Debye	2.29267
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.834
PM7_LUMO_Energy_ev	-0.246
PM7_COSMO_Area_square_ang	119.03
PM7_COSMO_Volue_cubic_ang	109.03
PM7_Electron_Affinity_ev	0.246
PM7_Ionization_Energy_ev	8.834
PM7_Energy_Gap_ev	8.588
PM7_Global_Hardness_ev	4.294
PM7_Global_Softness_ev	0.2328830926874709
PM7_Chemical_Potential_ev	-4.54
PM7_Electronigativity_ev	4.54
PM7_Back_Donation_Energy_ev	-1.0735
PM7_Electrophilicity_ev	2.4000465766185375
OPENEYE_Name	propane-2-thiol
SMILES	CC(C)S
Canonical_SMILES	CC(S)C
InChI	1/C3H8S/c1-3(2)4/h3-4H,1-2H3
InChI_3D	1S/C3H8S/c1-3(2)4/h3-4H,1-2H3
AuxInfo	1/0/N:1,2,3,4/E:(1,2)/rA:12nCCCSHHHHHHHH/rB:;s1s2;s3;s1;s1;s1;s2;s2;s2;s3;s4;/rC:;0,2,0;0,1,0;-1,1,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,2,0;0,2.5,0;.5,2,0;.5,1,0;-1.25,.567,0;
Duplicates	ChEBI8474
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8474.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8474.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8474.sdf