CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30856 (8978)

Formula C₄H₄S

MW 84.14

InChIKey YTPLMLYBLZKORZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 9

Number_Heavy_Atoms 5

Number_Rings 1

Number_Bonds 9

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 1.66

logP 1.7481

PSA 28.24

MR 24.319

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.65308

PM7_Total_Energy_ev -721.424

PM7_Electronic_Energy_ev -2485.87647

PM7_Dipole_Debye 0.10417

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.062

PM7_LUMO_Energy_ev -0.377

PM7_COSMO_Area_square_ang 112.72

PM7_COSMO_Volue_cubic_ang 101.81

PM7_Electron_Affinity_ev 0.377

PM7_Ionization_Energy_ev 9.062

PM7_Energy_Gap_ev 8.685

PM7_Global_Hardness_ev 4.3425

PM7_Global_Softness_ev 0.23028209556706966

PM7_Chemical_Potential_ev -4.7195

PM7_Electronigativity_ev 4.7195

PM7_Back_Donation_Energy_ev -1.085625

PM7_Electrophilicity_ev 2.564614881980426

OPENEYE_Name thiophene

SMILES c1ccsc1

Canonical_SMILES c1cccs1

InChI 1/C4H4S/c1-2-4-5-3-1/h1-4H

InChI_3D 1S/C4H4S/c1-2-4-5-3-1/h1-4H

AuxInfo 1/0/N:1,2,3,4,5/E:(1,2)(3,4)/rA:9nCCCCSHHHH/rB:s1;d1;d2;s3s4;s1;s2;s3;s4;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;1.789,1.1056,0;

Duplicates ChEBI30856;ChEBI167066_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30856.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30856.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30856.sdf

Formula	C₄H₄S
MW	84.14
InChIKey	YTPLMLYBLZKORZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	9
Number_Heavy_Atoms	5
Number_Rings	1
Number_Bonds	9
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	1.66
logP	1.7481
PSA	28.24
MR	24.319
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.65308
PM7_Total_Energy_ev	-721.424
PM7_Electronic_Energy_ev	-2485.87647
PM7_Dipole_Debye	0.10417
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.062
PM7_LUMO_Energy_ev	-0.377
PM7_COSMO_Area_square_ang	112.72
PM7_COSMO_Volue_cubic_ang	101.81
PM7_Electron_Affinity_ev	0.377
PM7_Ionization_Energy_ev	9.062
PM7_Energy_Gap_ev	8.685
PM7_Global_Hardness_ev	4.3425
PM7_Global_Softness_ev	0.23028209556706966
PM7_Chemical_Potential_ev	-4.7195
PM7_Electronigativity_ev	4.7195
PM7_Back_Donation_Energy_ev	-1.085625
PM7_Electrophilicity_ev	2.564614881980426
OPENEYE_Name	thiophene
SMILES	c1ccsc1
Canonical_SMILES	c1cccs1
InChI	1/C4H4S/c1-2-4-5-3-1/h1-4H
InChI_3D	1S/C4H4S/c1-2-4-5-3-1/h1-4H
AuxInfo	1/0/N:1,2,3,4,5/E:(1,2)(3,4)/rA:9nCCCCSHHHH/rB:s1;d1;d2;s3s4;s1;s2;s3;s4;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;1.789,1.1056,0;
Duplicates	ChEBI30856;ChEBI167066_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30856.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30856.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30856.sdf