CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193618 (106930)

Formula C₄H₈O₂S

MW 120.17

InChIKey WOPDMJYIAAXDMN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.16

logP 1.2978

PSA 42.52

MR 29.832

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.28589

PM7_Total_Energy_ev -1366.10761

PM7_Electronic_Energy_ev -5483.5134

PM7_Dipole_Debye 5.20429

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.302

PM7_LUMO_Energy_ev 0.558

PM7_COSMO_Area_square_ang 150.4

PM7_COSMO_Volue_cubic_ang 143.34

PM7_Electron_Affinity_ev -0.558

PM7_Ionization_Energy_ev 10.302

PM7_Energy_Gap_ev 10.86

PM7_Global_Hardness_ev 5.43

PM7_Global_Softness_ev 0.1841620626151013

PM7_Chemical_Potential_ev -4.872

PM7_Electronigativity_ev 4.872

PM7_Back_Donation_Energy_ev -1.3575

PM7_Electrophilicity_ev 2.185670718232044

OPENEYE_Name 3-methylsulfonylprop-1-ene

SMILES C=CCS(=O)(=O)C

Canonical_SMILES C=CCS(=O)(=O)C

InChI 1/C4H8O2S/c1-3-4-7(2,5)6/h3H,1,4H2,2H3

InChI_3D 1S/C4H8O2S/c1-3-4-7(2,5)6/h3H,1,4H2,2H3

AuxInfo 1/0/N:1,3,2,4,5,6,7/E:(5,6)/CRV:7.6/rA:15nCCCCOOSHHHHHHHH/rB:d1;;s2;;;s3s4d5d6;s1;s1;s2;s3;s3;s3;s4;s4;/rC:;1,0,0;2.5,2.5981,0;1.5,.866,0;2.866,1.2321,0;1.134,2.2321,0;2,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;2.067,2.8481,0;2.933,2.3481,0;2.75,3.0311,0;1.067,1.116,0;1.933,.616,0;

Duplicates ChEBI193618

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193618.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193618.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193618.sdf

Formula	C₄H₈O₂S
MW	120.17
InChIKey	WOPDMJYIAAXDMN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.16
logP	1.2978
PSA	42.52
MR	29.832
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.28589
PM7_Total_Energy_ev	-1366.10761
PM7_Electronic_Energy_ev	-5483.5134
PM7_Dipole_Debye	5.20429
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.302
PM7_LUMO_Energy_ev	0.558
PM7_COSMO_Area_square_ang	150.4
PM7_COSMO_Volue_cubic_ang	143.34
PM7_Electron_Affinity_ev	-0.558
PM7_Ionization_Energy_ev	10.302
PM7_Energy_Gap_ev	10.86
PM7_Global_Hardness_ev	5.43
PM7_Global_Softness_ev	0.1841620626151013
PM7_Chemical_Potential_ev	-4.872
PM7_Electronigativity_ev	4.872
PM7_Back_Donation_Energy_ev	-1.3575
PM7_Electrophilicity_ev	2.185670718232044
OPENEYE_Name	3-methylsulfonylprop-1-ene
SMILES	C=CCS(=O)(=O)C
Canonical_SMILES	C=CCS(=O)(=O)C
InChI	1/C4H8O2S/c1-3-4-7(2,5)6/h3H,1,4H2,2H3
InChI_3D	1S/C4H8O2S/c1-3-4-7(2,5)6/h3H,1,4H2,2H3
AuxInfo	1/0/N:1,3,2,4,5,6,7/E:(5,6)/CRV:7.6/rA:15nCCCCOOSHHHHHHHH/rB:d1;;s2;;;s3s4d5d6;s1;s1;s2;s3;s3;s3;s4;s4;/rC:;1,0,0;2.5,2.5981,0;1.5,.866,0;2.866,1.2321,0;1.134,2.2321,0;2,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;2.067,2.8481,0;2.933,2.3481,0;2.75,3.0311,0;1.067,1.116,0;1.933,.616,0;
Duplicates	ChEBI193618
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193618.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193618.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193618.sdf