CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194697 (107874)

Formula C₇H₅NO₂S₂

MW 199.24

InChIKey YRDBBAGWMJGPKF-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.34

logP 2.03988

PSA 114.63

MR 47.7143

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.28053

PM7_Total_Energy_ev -2057.02068

PM7_Electronic_Energy_ev -9697.1668

PM7_Dipole_Debye 2.7226

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.203

PM7_LUMO_Energy_ev -1.969

PM7_COSMO_Area_square_ang 208.26

PM7_COSMO_Volue_cubic_ang 215.44

PM7_Electron_Affinity_ev 1.969

PM7_Ionization_Energy_ev 9.203

PM7_Energy_Gap_ev 7.234

PM7_Global_Hardness_ev 3.617

PM7_Global_Softness_ev 0.2764722145424385

PM7_Chemical_Potential_ev -5.586

PM7_Electronigativity_ev 5.586

PM7_Back_Donation_Energy_ev -0.90425

PM7_Electrophilicity_ev 4.313435996682333

OPENEYE_Name 4-cyano-5-methylsulfanyl-thiophene-2-carboxylic acid

SMILES C(#N)c1cc(sc1SC)C(=O)O

Canonical_SMILES CSc1sc(cc1C#N)C(=O)O

InChI 1/C7H5NO2S2/c1-11-7-4(3-8)2-5(12-7)6(9)10/h2H,1H3,(H,9,10)/f/h9H

InChI_3D 1S/C7H5NO2S2/c1-11-7-4(3-8)2-5(12-7)6(9)10/h2H,1H3,(H,9,10)

AuxInfo 1/1/N:7,2,1,3,4,6,5,8,9,10,12,11/E:(9,10)/F:7,2,1,3,4,6,5,8,10,9,12,11/rA:17nCCCCCCCNOOSSHHHHH/rB:;s1s2;d2;d3;s4;;t1;d6;s6;s4s5;s5s7;s2;s7;s7;s7;s10;/rC:1.5883,-.8097,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;2.4741,2.2373,0;2.1751,-1.6195,0;-1.466,2.2385,0;-2.0006,.591,0;.5008,1.5426,0;2.2648,1.2595,0;-.2944,-.4041,0;1.9851,2.342,0;2.963,2.1327,0;2.5787,2.7263,0;-2.4761,.7453,0;

Duplicates ChEBI194697

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194697.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194697.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194697.sdf

Formula	C₇H₅NO₂S₂
MW	199.24
InChIKey	YRDBBAGWMJGPKF-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.34
logP	2.03988
PSA	114.63
MR	47.7143
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.28053
PM7_Total_Energy_ev	-2057.02068
PM7_Electronic_Energy_ev	-9697.1668
PM7_Dipole_Debye	2.7226
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.203
PM7_LUMO_Energy_ev	-1.969
PM7_COSMO_Area_square_ang	208.26
PM7_COSMO_Volue_cubic_ang	215.44
PM7_Electron_Affinity_ev	1.969
PM7_Ionization_Energy_ev	9.203
PM7_Energy_Gap_ev	7.234
PM7_Global_Hardness_ev	3.617
PM7_Global_Softness_ev	0.2764722145424385
PM7_Chemical_Potential_ev	-5.586
PM7_Electronigativity_ev	5.586
PM7_Back_Donation_Energy_ev	-0.90425
PM7_Electrophilicity_ev	4.313435996682333
OPENEYE_Name	4-cyano-5-methylsulfanyl-thiophene-2-carboxylic acid
SMILES	C(#N)c1cc(sc1SC)C(=O)O
Canonical_SMILES	CSc1sc(cc1C#N)C(=O)O
InChI	1/C7H5NO2S2/c1-11-7-4(3-8)2-5(12-7)6(9)10/h2H,1H3,(H,9,10)/f/h9H
InChI_3D	1S/C7H5NO2S2/c1-11-7-4(3-8)2-5(12-7)6(9)10/h2H,1H3,(H,9,10)
AuxInfo	1/1/N:7,2,1,3,4,6,5,8,9,10,12,11/E:(9,10)/F:7,2,1,3,4,6,5,8,10,9,12,11/rA:17nCCCCCCCNOOSSHHHHH/rB:;s1s2;d2;d3;s4;;t1;d6;s6;s4s5;s5s7;s2;s7;s7;s7;s10;/rC:1.5883,-.8097,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;2.4741,2.2373,0;2.1751,-1.6195,0;-1.466,2.2385,0;-2.0006,.591,0;.5008,1.5426,0;2.2648,1.2595,0;-.2944,-.4041,0;1.9851,2.342,0;2.963,2.1327,0;2.5787,2.7263,0;-2.4761,.7453,0;
Duplicates	ChEBI194697
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194697.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194697.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194697.sdf