CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193605_s0_t0 (106918)

Formula C₄H₈OS

MW 104.17

InChIKey JWWFEYMQBBFIRT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 1

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP -0.36

logP 1.4166

PSA 36.28

MR 29.1455

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.87288

PM7_Total_Energy_ev -1070.32909

PM7_Electronic_Energy_ev -4083.11294

PM7_Dipole_Debye 4.62165

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.646

PM7_LUMO_Energy_ev 0.698

PM7_COSMO_Area_square_ang 144.13

PM7_COSMO_Volue_cubic_ang 135.13

PM7_Electron_Affinity_ev -0.698

PM7_Ionization_Energy_ev 8.646

PM7_Energy_Gap_ev 9.344

PM7_Global_Hardness_ev 4.672

PM7_Global_Softness_ev 0.21404109589041095

PM7_Chemical_Potential_ev -3.974

PM7_Electronigativity_ev 3.974

PM7_Back_Donation_Energy_ev -1.168

PM7_Electrophilicity_ev 1.690140839041096

OPENEYE_Name 3-[(~{R})-methylsulfinyl]prop-1-ene

SMILES C=CCS(=O)C

Canonical_SMILES C[S@@](=O)CC=C

InChI 1/C4H8OS/c1-3-4-6(2)5/h3H,1,4H2,2H3

InChI_3D 1S/C4H8OS/c1-3-4-6(2)5/h3H,1,4H2,2H3/t6-/m1/s1

AuxInfo 1/0/N:1,3,2,4,5,6/rA:14cCCCCOSHHHHHHHH/rB:d1;;s2;;s3s4d5;s1;s1;s2;s3;s3;s3;s4;s4;/rC:;1,0,0;1.5,2.5981,0;1.5,.866,0;3,1.7321,0;2,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.933,2.8481,0;1.067,2.3481,0;1.25,3.0311,0;1.933,.616,0;1.067,1.116,0;

Duplicates ChEBI193605_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193605_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193605_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193605_s0_t0.sdf

Formula	C₄H₈OS
MW	104.17
InChIKey	JWWFEYMQBBFIRT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	1
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	-0.36
logP	1.4166
PSA	36.28
MR	29.1455
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.87288
PM7_Total_Energy_ev	-1070.32909
PM7_Electronic_Energy_ev	-4083.11294
PM7_Dipole_Debye	4.62165
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.646
PM7_LUMO_Energy_ev	0.698
PM7_COSMO_Area_square_ang	144.13
PM7_COSMO_Volue_cubic_ang	135.13
PM7_Electron_Affinity_ev	-0.698
PM7_Ionization_Energy_ev	8.646
PM7_Energy_Gap_ev	9.344
PM7_Global_Hardness_ev	4.672
PM7_Global_Softness_ev	0.21404109589041095
PM7_Chemical_Potential_ev	-3.974
PM7_Electronigativity_ev	3.974
PM7_Back_Donation_Energy_ev	-1.168
PM7_Electrophilicity_ev	1.690140839041096
OPENEYE_Name	3-[(~{R})-methylsulfinyl]prop-1-ene
SMILES	C=CCS(=O)C
Canonical_SMILES	C[S@@](=O)CC=C
InChI	1/C4H8OS/c1-3-4-6(2)5/h3H,1,4H2,2H3
InChI_3D	1S/C4H8OS/c1-3-4-6(2)5/h3H,1,4H2,2H3/t6-/m1/s1
AuxInfo	1/0/N:1,3,2,4,5,6/rA:14cCCCCOSHHHHHHHH/rB:d1;;s2;;s3s4d5;s1;s1;s2;s3;s3;s3;s4;s4;/rC:;1,0,0;1.5,2.5981,0;1.5,.866,0;3,1.7321,0;2,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.933,2.8481,0;1.067,2.3481,0;1.25,3.0311,0;1.933,.616,0;1.067,1.116,0;
Duplicates	ChEBI193605_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193605_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193605_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193605_s0_t0.sdf