CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178613 (94723)

Formula C₄H₆S

MW 86.15

InChIKey OXBLVCZKDOZZOJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 5

Number_Rings 1

Number_Bonds 11

Rotat_Bonds 0

Unbranched_Chain 0

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 0.76

logP 1.637

PSA 25.3

MR 26.345

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.28316

PM7_Total_Energy_ev -748.78912

PM7_Electronic_Energy_ev -2791.90577

PM7_Dipole_Debye 1.93274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.258

PM7_LUMO_Energy_ev -0.002

PM7_COSMO_Area_square_ang 118.09

PM7_COSMO_Volue_cubic_ang 107.57

PM7_Electron_Affinity_ev 0.002

PM7_Ionization_Energy_ev 8.258

PM7_Energy_Gap_ev 8.256

PM7_Global_Hardness_ev 4.128

PM7_Global_Softness_ev 0.24224806201550386

PM7_Chemical_Potential_ev -4.13

PM7_Electronigativity_ev 4.13

PM7_Back_Donation_Energy_ev -1.032

PM7_Electrophilicity_ev 2.066000484496124

OPENEYE_Name 2,3-dihydrothiophene

SMILES C1=CSCC1

Canonical_SMILES C1CC=CS1

InChI 1/C4H6S/c1-2-4-5-3-1/h1,3H,2,4H2

InChI_3D 1S/C4H6S/c1-2-4-5-3-1/h1,3H,2,4H2

AuxInfo 1/0/N:1,3,2,4,5/rA:11nCCCCSHHHHHH/rB:d1;s1;s3;s2s4;s1;s2;s3;s3;s4;s4;/rC:;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;

Duplicates ChEBI178613

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178613.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178613.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178613.sdf

Formula	C₄H₆S
MW	86.15
InChIKey	OXBLVCZKDOZZOJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	5
Number_Rings	1
Number_Bonds	11
Rotat_Bonds	0
Unbranched_Chain	0
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	0.76
logP	1.637
PSA	25.3
MR	26.345
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.28316
PM7_Total_Energy_ev	-748.78912
PM7_Electronic_Energy_ev	-2791.90577
PM7_Dipole_Debye	1.93274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.258
PM7_LUMO_Energy_ev	-0.002
PM7_COSMO_Area_square_ang	118.09
PM7_COSMO_Volue_cubic_ang	107.57
PM7_Electron_Affinity_ev	0.002
PM7_Ionization_Energy_ev	8.258
PM7_Energy_Gap_ev	8.256
PM7_Global_Hardness_ev	4.128
PM7_Global_Softness_ev	0.24224806201550386
PM7_Chemical_Potential_ev	-4.13
PM7_Electronigativity_ev	4.13
PM7_Back_Donation_Energy_ev	-1.032
PM7_Electrophilicity_ev	2.066000484496124
OPENEYE_Name	2,3-dihydrothiophene
SMILES	C1=CSCC1
Canonical_SMILES	C1CC=CS1
InChI	1/C4H6S/c1-2-4-5-3-1/h1,3H,2,4H2
InChI_3D	1S/C4H6S/c1-2-4-5-3-1/h1,3H,2,4H2
AuxInfo	1/0/N:1,3,2,4,5/rA:11nCCCCSHHHHHH/rB:d1;s1;s3;s2s4;s1;s2;s3;s3;s4;s4;/rC:;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;
Duplicates	ChEBI178613
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178613.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178613.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178613.sdf