CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189395 (103632)

Formula C₈H₈N₂O₂S

MW 196.22

InChIKey PDDIXJQTRLVRCG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.02

logP 1.87818

PSA 104.35

MR 49.6839

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.07917

PM7_Total_Energy_ev -2230.04538

PM7_Electronic_Energy_ev -11586.68945

PM7_Dipole_Debye 5.1866

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.04

PM7_LUMO_Energy_ev -0.97

PM7_COSMO_Area_square_ang 215.34

PM7_COSMO_Volue_cubic_ang 220.7

PM7_Electron_Affinity_ev 0.97

PM7_Ionization_Energy_ev 9.04

PM7_Energy_Gap_ev 8.07

PM7_Global_Hardness_ev 4.035

PM7_Global_Softness_ev 0.24783147459727387

PM7_Chemical_Potential_ev -5.005

PM7_Electronigativity_ev 5.005

PM7_Back_Donation_Energy_ev -1.00875

PM7_Electrophilicity_ev 3.1040923172242874

OPENEYE_Name methyl 5-amino-4-cyano-3-methyl-thiophene-2-carboxylate

SMILES C(#N)c1c(c(sc1N)C(=O)OC)C

Canonical_SMILES COC(=O)c1sc(c(c1C)C#N)N

InChI 1/C8H8N2O2S/c1-4-5(3-9)7(10)13-6(4)8(11)12-2/h10H2,1-2H3

InChI_3D 1S/C8H8N2O2S/c1-4-5(3-9)7(10)13-6(4)8(11)12-2/h10H2,1-2H3

AuxInfo 1/0/N:7,8,1,3,2,4,5,6,9,10,11,12,13/rA:21nCCCCCCCCNNOOSHHHHHHHH/rB:s1;s2;d3;d2;s4;s3;;t1;s5;d6;s6s8;s4s5;s7;s7;s7;s8;s8;s8;s10;s10;/rC:-.5888,-.8082,0;;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;2.2648,1.2595,0;1.5883,-.8097,0;3.4256,2.545,0;-1.1777,-1.6165,0;-1.9711,1.4919,0;3.007,.5893,0;2.4741,2.2373,0;.5008,1.5426,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;3.2717,3.0208,0;3.5794,2.0693,0;3.9013,2.6989,0;-2.3425,1.1572,0;-2.0752,1.9809,0;

Duplicates ChEBI189395

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189395.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189395.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189395.sdf

Formula	C₈H₈N₂O₂S
MW	196.22
InChIKey	PDDIXJQTRLVRCG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.02
logP	1.87818
PSA	104.35
MR	49.6839
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.07917
PM7_Total_Energy_ev	-2230.04538
PM7_Electronic_Energy_ev	-11586.68945
PM7_Dipole_Debye	5.1866
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.04
PM7_LUMO_Energy_ev	-0.97
PM7_COSMO_Area_square_ang	215.34
PM7_COSMO_Volue_cubic_ang	220.7
PM7_Electron_Affinity_ev	0.97
PM7_Ionization_Energy_ev	9.04
PM7_Energy_Gap_ev	8.07
PM7_Global_Hardness_ev	4.035
PM7_Global_Softness_ev	0.24783147459727387
PM7_Chemical_Potential_ev	-5.005
PM7_Electronigativity_ev	5.005
PM7_Back_Donation_Energy_ev	-1.00875
PM7_Electrophilicity_ev	3.1040923172242874
OPENEYE_Name	methyl 5-amino-4-cyano-3-methyl-thiophene-2-carboxylate
SMILES	C(#N)c1c(c(sc1N)C(=O)OC)C
Canonical_SMILES	COC(=O)c1sc(c(c1C)C#N)N
InChI	1/C8H8N2O2S/c1-4-5(3-9)7(10)13-6(4)8(11)12-2/h10H2,1-2H3
InChI_3D	1S/C8H8N2O2S/c1-4-5(3-9)7(10)13-6(4)8(11)12-2/h10H2,1-2H3
AuxInfo	1/0/N:7,8,1,3,2,4,5,6,9,10,11,12,13/rA:21nCCCCCCCCNNOOSHHHHHHHH/rB:s1;s2;d3;d2;s4;s3;;t1;s5;d6;s6s8;s4s5;s7;s7;s7;s8;s8;s8;s10;s10;/rC:-.5888,-.8082,0;;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;2.2648,1.2595,0;1.5883,-.8097,0;3.4256,2.545,0;-1.1777,-1.6165,0;-1.9711,1.4919,0;3.007,.5893,0;2.4741,2.2373,0;.5008,1.5426,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;3.2717,3.0208,0;3.5794,2.0693,0;3.9013,2.6989,0;-2.3425,1.1572,0;-2.0752,1.9809,0;
Duplicates	ChEBI189395
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189395.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189395.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189395.sdf