CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8473 (3817)

Formula C₃H₈S

MW 76.16

InChIKey SUVIGLJNEAMWEG-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 2

Unbranched_Chain 4

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 1.52

logP 1.3262

PSA 38.8

MR 24.464

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.95133

PM7_Total_Energy_ev -653.60955

PM7_Electronic_Energy_ev -2346.88353

PM7_Dipole_Debye 2.01122

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.834

PM7_LUMO_Energy_ev -0.248

PM7_COSMO_Area_square_ang 121.07

PM7_COSMO_Volue_cubic_ang 108.81

PM7_Electron_Affinity_ev 0.248

PM7_Ionization_Energy_ev 8.834

PM7_Energy_Gap_ev 8.586

PM7_Global_Hardness_ev 4.293

PM7_Global_Softness_ev 0.23293733985557885

PM7_Chemical_Potential_ev -4.541

PM7_Electronigativity_ev 4.541

PM7_Back_Donation_Energy_ev -1.07325

PM7_Electrophilicity_ev 2.401663289075239

OPENEYE_Name propane-1-thiol

SMILES CCCS

Canonical_SMILES CCCS

InChI 1/C3H8S/c1-2-3-4/h4H,2-3H2,1H3

InChI_3D 1S/C3H8S/c1-2-3-4/h4H,2-3H2,1H3

AuxInfo 1/0/N:1,2,3,4/rA:12nCCCSHHHHHHHH/rB:s1;s2;s3;s1;s1;s1;s2;s2;s3;s3;s4;/rC:;0,1,0;0,2,0;0,3,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.433,3.25,0;

Duplicates ChEBI8473

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8473.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8473.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8473.sdf

Formula	C₃H₈S
MW	76.16
InChIKey	SUVIGLJNEAMWEG-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	2
Unbranched_Chain	4
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	1.52
logP	1.3262
PSA	38.8
MR	24.464
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.95133
PM7_Total_Energy_ev	-653.60955
PM7_Electronic_Energy_ev	-2346.88353
PM7_Dipole_Debye	2.01122
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.834
PM7_LUMO_Energy_ev	-0.248
PM7_COSMO_Area_square_ang	121.07
PM7_COSMO_Volue_cubic_ang	108.81
PM7_Electron_Affinity_ev	0.248
PM7_Ionization_Energy_ev	8.834
PM7_Energy_Gap_ev	8.586
PM7_Global_Hardness_ev	4.293
PM7_Global_Softness_ev	0.23293733985557885
PM7_Chemical_Potential_ev	-4.541
PM7_Electronigativity_ev	4.541
PM7_Back_Donation_Energy_ev	-1.07325
PM7_Electrophilicity_ev	2.401663289075239
OPENEYE_Name	propane-1-thiol
SMILES	CCCS
Canonical_SMILES	CCCS
InChI	1/C3H8S/c1-2-3-4/h4H,2-3H2,1H3
InChI_3D	1S/C3H8S/c1-2-3-4/h4H,2-3H2,1H3
AuxInfo	1/0/N:1,2,3,4/rA:12nCCCSHHHHHHHH/rB:s1;s2;s3;s1;s1;s1;s2;s2;s3;s3;s4;/rC:;0,1,0;0,2,0;0,3,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.433,3.25,0;
Duplicates	ChEBI8473
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8473.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8473.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8473.sdf