CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177668 (93929)

Formula C₄H₆S

MW 86.15

InChIKey UIYCHXAGWOYNNA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 10

Rotat_Bonds 2

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 1.53

logP 2.0066

PSA 25.3

MR 27.985

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.38181

PM7_Total_Energy_ev -747.86325

PM7_Electronic_Energy_ev -2591.21454

PM7_Dipole_Debye 1.26847

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -8.323

PM7_LUMO_Energy_ev -0.014

PM7_COSMO_Area_square_ang 131.13

PM7_COSMO_Volue_cubic_ang 117.91

PM7_Electron_Affinity_ev 0.014

PM7_Ionization_Energy_ev 8.323

PM7_Energy_Gap_ev 8.309

PM7_Global_Hardness_ev 4.1545

PM7_Global_Softness_ev 0.2407028523288001

PM7_Chemical_Potential_ev -4.1685

PM7_Electronigativity_ev 4.1685

PM7_Back_Donation_Energy_ev -1.038625

PM7_Electrophilicity_ev 2.0912735888795284

OPENEYE_Name vinylsulfanylethylene

SMILES C=CSC=C

Canonical_SMILES C=CSC=C

InChI 1/C4H6S/c1-3-5-4-2/h3-4H,1-2H2

InChI_3D 1S/C4H6S/c1-3-5-4-2/h3-4H,1-2H2

AuxInfo 1/0/N:1,2,3,4,5/E:(1,2)(3,4)/rA:11nCCCCSHHHHHH/rB:;d1;d2;s3s4;s1;s1;s2;s2;s3;s4;/rC:;3,1.7321,0;1,0,0;2.5,.866,0;1.5,.866,0;-.25,-.433,0;-.25,.433,0;2.75,2.1651,0;3.5,1.7321,0;1.25,-.433,0;2.75,.433,0;

Duplicates ChEBI177668

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177668.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177668.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177668.sdf

Formula	C₄H₆S
MW	86.15
InChIKey	UIYCHXAGWOYNNA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	10
Rotat_Bonds	2
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	1.53
logP	2.0066
PSA	25.3
MR	27.985
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.38181
PM7_Total_Energy_ev	-747.86325
PM7_Electronic_Energy_ev	-2591.21454
PM7_Dipole_Debye	1.26847
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-8.323
PM7_LUMO_Energy_ev	-0.014
PM7_COSMO_Area_square_ang	131.13
PM7_COSMO_Volue_cubic_ang	117.91
PM7_Electron_Affinity_ev	0.014
PM7_Ionization_Energy_ev	8.323
PM7_Energy_Gap_ev	8.309
PM7_Global_Hardness_ev	4.1545
PM7_Global_Softness_ev	0.2407028523288001
PM7_Chemical_Potential_ev	-4.1685
PM7_Electronigativity_ev	4.1685
PM7_Back_Donation_Energy_ev	-1.038625
PM7_Electrophilicity_ev	2.0912735888795284
OPENEYE_Name	vinylsulfanylethylene
SMILES	C=CSC=C
Canonical_SMILES	C=CSC=C
InChI	1/C4H6S/c1-3-5-4-2/h3-4H,1-2H2
InChI_3D	1S/C4H6S/c1-3-5-4-2/h3-4H,1-2H2
AuxInfo	1/0/N:1,2,3,4,5/E:(1,2)(3,4)/rA:11nCCCCSHHHHHH/rB:;d1;d2;s3s4;s1;s1;s2;s2;s3;s4;/rC:;3,1.7321,0;1,0,0;2.5,.866,0;1.5,.866,0;-.25,-.433,0;-.25,.433,0;2.75,2.1651,0;3.5,1.7321,0;1.25,-.433,0;2.75,.433,0;
Duplicates	ChEBI177668
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177668.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177668.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177668.sdf