CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193605_s0_t1 (106919)

Formula C₄H₈OS

MW 104.17

InChIKey CFSDXRRXKNAKJM-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 0

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 -0.62

logP 1.7642

PSA 36.28

MR 29.1455

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.59718

PM7_Total_Energy_ev -1070.58003

PM7_Electronic_Energy_ev -4055.01253

PM7_Dipole_Debye 4.42584

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.444

PM7_LUMO_Energy_ev 0.437

PM7_COSMO_Area_square_ang 143.94

PM7_COSMO_Volue_cubic_ang 133

PM7_Electron_Affinity_ev -0.437

PM7_Ionization_Energy_ev 8.444

PM7_Energy_Gap_ev 8.881

PM7_Global_Hardness_ev 4.4405

PM7_Global_Softness_ev 0.22519986488008106

PM7_Chemical_Potential_ev -4.0035

PM7_Electronigativity_ev 4.0035

PM7_Back_Donation_Energy_ev -1.110125

PM7_Electrophilicity_ev 1.8047530964981422

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

SMILES CC=CS(=O)C

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

InChI 1/C4H8OS/c1-3-4-6(2)5/h3-4H,1-2H3

InChI_3D 1S/C4H8OS/c1-3-4-6(2)5/h3-4H,1-2H3/b4-3+/t6-/m1/s1

AuxInfo 1/0/N:1,3,2,4,5,6/rA:14cCCCCOSHHHHHHHH/rB:s1;;w2;;s3s4d5;s1;s1;s1;s2;s3;s3;s3;s4;/rC:;0,1,0;-1.7321,3,0;-.866,1.5,0;0,3,0;-.866,2.5,0;.5,0,0;0,-.5,0;-.5,0,0;.433,1.25,0;-1.9821,2.567,0;-1.4821,3.433,0;-2.1651,3.25,0;-1.299,1.25,0;

Duplicates ChEBI193605_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193605_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193605_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193605_s0_t1.sdf

Formula	C₄H₈OS
MW	104.17
InChIKey	CFSDXRRXKNAKJM-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	0
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	-0.62
logP	1.7642
PSA	36.28
MR	29.1455
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.59718
PM7_Total_Energy_ev	-1070.58003
PM7_Electronic_Energy_ev	-4055.01253
PM7_Dipole_Debye	4.42584
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.444
PM7_LUMO_Energy_ev	0.437
PM7_COSMO_Area_square_ang	143.94
PM7_COSMO_Volue_cubic_ang	133
PM7_Electron_Affinity_ev	-0.437
PM7_Ionization_Energy_ev	8.444
PM7_Energy_Gap_ev	8.881
PM7_Global_Hardness_ev	4.4405
PM7_Global_Softness_ev	0.22519986488008106
PM7_Chemical_Potential_ev	-4.0035
PM7_Electronigativity_ev	4.0035
PM7_Back_Donation_Energy_ev	-1.110125
PM7_Electrophilicity_ev	1.8047530964981422
OPENEYE_Name	(~{E})-1-[(~{R})-methylsulfinyl]prop-1-ene
SMILES	CC=CS(=O)C
Canonical_SMILES	C/C=C/[S@](=O)C
InChI	1/C4H8OS/c1-3-4-6(2)5/h3-4H,1-2H3
InChI_3D	1S/C4H8OS/c1-3-4-6(2)5/h3-4H,1-2H3/b4-3+/t6-/m1/s1
AuxInfo	1/0/N:1,3,2,4,5,6/rA:14cCCCCOSHHHHHHHH/rB:s1;;w2;;s3s4d5;s1;s1;s1;s2;s3;s3;s3;s4;/rC:;0,1,0;-1.7321,3,0;-.866,1.5,0;0,3,0;-.866,2.5,0;.5,0,0;0,-.5,0;-.5,0,0;.433,1.25,0;-1.9821,2.567,0;-1.4821,3.433,0;-2.1651,3.25,0;-1.299,1.25,0;
Duplicates	ChEBI193605_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193605_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193605_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193605_s0_t1.sdf