CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184720_t1 (99419)

Formula C₅H₅OS₂

MW 145.21

InChIKey AOVXRZYSRISVIT-DRTMOPRWNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 14

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.31

logP 2.0508

PSA 87.27

MR 38.56

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.55239

PM7_Total_Energy_ev -1331.83976

PM7_Electronic_Energy_ev -5504.85266

PM7_Dipole_Debye 8.15509

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -3.047

PM7_LUMO_Energy_ev 3.52

PM7_COSMO_Area_square_ang 162.08

PM7_COSMO_Volue_cubic_ang 161.23

PM7_Electron_Affinity_ev -3.52

PM7_Ionization_Energy_ev 3.047

PM7_Energy_Gap_ev 6.567

PM7_Global_Hardness_ev 3.2835

PM7_Global_Softness_ev 0.30455306837216384

PM7_Chemical_Potential_ev 0.2365

PM7_Electronigativity_ev -0.2365

PM7_Back_Donation_Energy_ev -0.820875

PM7_Electrophilicity_ev 0.00851716917922948

OPENEYE_Name 4-hydroxy-2-methyl-thiophene-3-thiolate

SMILES c1(c(scc1O)C)[S-]

Canonical_SMILES Oc1csc(c1S)C

InChI 1/C5H6OS2/c1-3-5(7)4(6)2-8-3/h2,6-7H,1H3/p-1/fC5H5OS2/h7h/q-1

InChI_3D 1S/C5H6OS2/c1-3-5(7)4(6)2-8-3/h2,6-7H,1H3

AuxInfo 1/1/N:5,4,2,3,1,6,8,7/F:m/rA:13nCCCCCOSS-HHHHH/rB:d1;s1;d3;s2;s3;s2s4;s1;s4;s5;s5;s5;s6;/rC:;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;-1.2577,1.2604,0;1.5883,-.8097,0;.5008,1.5426,0;-.5888,-.8082,0;1.789,1.1056,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.0856,-.7581,0;

Duplicates ChEBI184720_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184720_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184720_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184720_t1.sdf

Formula	C₅H₅OS₂
MW	145.21
InChIKey	AOVXRZYSRISVIT-DRTMOPRWNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	14
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.31
logP	2.0508
PSA	87.27
MR	38.56
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.55239
PM7_Total_Energy_ev	-1331.83976
PM7_Electronic_Energy_ev	-5504.85266
PM7_Dipole_Debye	8.15509
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-3.047
PM7_LUMO_Energy_ev	3.52
PM7_COSMO_Area_square_ang	162.08
PM7_COSMO_Volue_cubic_ang	161.23
PM7_Electron_Affinity_ev	-3.52
PM7_Ionization_Energy_ev	3.047
PM7_Energy_Gap_ev	6.567
PM7_Global_Hardness_ev	3.2835
PM7_Global_Softness_ev	0.30455306837216384
PM7_Chemical_Potential_ev	0.2365
PM7_Electronigativity_ev	-0.2365
PM7_Back_Donation_Energy_ev	-0.820875
PM7_Electrophilicity_ev	0.00851716917922948
OPENEYE_Name	4-hydroxy-2-methyl-thiophene-3-thiolate
SMILES	c1(c(scc1O)C)[S-]
Canonical_SMILES	Oc1csc(c1S)C
InChI	1/C5H6OS2/c1-3-5(7)4(6)2-8-3/h2,6-7H,1H3/p-1/fC5H5OS2/h7h/q-1
InChI_3D	1S/C5H6OS2/c1-3-5(7)4(6)2-8-3/h2,6-7H,1H3
AuxInfo	1/1/N:5,4,2,3,1,6,8,7/F:m/rA:13nCCCCCOSS-HHHHH/rB:d1;s1;d3;s2;s3;s2s4;s1;s4;s5;s5;s5;s6;/rC:;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;-1.2577,1.2604,0;1.5883,-.8097,0;.5008,1.5426,0;-.5888,-.8082,0;1.789,1.1056,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.0856,-.7581,0;
Duplicates	ChEBI184720_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184720_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184720_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184720_t1.sdf