CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107214 (7678)

Formula C₉H₁₀N₂O₂S₂

MW 242.31

InChIKey BMYKQPLSSCCDQS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 3

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 2.05

logP 2.68178

PSA 129.65

MR 61.2459

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.47761

PM7_Total_Energy_ev -2556.77803

PM7_Electronic_Energy_ev -14569.91007

PM7_Dipole_Debye 3.23835

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.735

PM7_LUMO_Energy_ev -1.579

PM7_COSMO_Area_square_ang 256.5

PM7_COSMO_Volue_cubic_ang 271.61

PM7_Electron_Affinity_ev 1.579

PM7_Ionization_Energy_ev 8.735

PM7_Energy_Gap_ev 7.156

PM7_Global_Hardness_ev 3.578

PM7_Global_Softness_ev 0.27948574622694244

PM7_Chemical_Potential_ev -5.157

PM7_Electronigativity_ev 5.157

PM7_Back_Donation_Energy_ev -0.8945

PM7_Electrophilicity_ev 3.716412660704304

OPENEYE_Name ethyl 3-amino-4-cyano-5-methylsulfanyl-thiophene-2-carboxylate

SMILES C(#N)c1c(c(sc1SC)C(=O)OCC)N

Canonical_SMILES CCOC(=O)c1sc(c(c1N)C#N)SC

InChI 1/C9H10N2O2S2/c1-3-13-8(12)7-6(11)5(4-10)9(14-2)15-7/h3,11H2,1-2H3

InChI_3D 1S/C9H10N2O2S2/c1-3-13-8(12)7-6(11)5(4-10)9(14-2)15-7/h3,11H2,1-2H3

AuxInfo 1/0/N:7,8,9,1,2,3,4,6,5,10,11,12,13,15,14/rA:25nCCCCCCCCCNNOOSSHHHHHHHHHH/rB:s1;s2;d3;d2;s4;;;s7;t1;s3;d6;s6s9;s4s5;s5s8;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;/rC:-.5888,-.8082,0;;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;2.2648,1.2595,0;4.377,2.8527,0;-1.466,2.2385,0;3.4256,2.545,0;-1.1777,-1.6165,0;1.5883,-.8097,0;3.007,.5893,0;2.4741,2.2373,0;.5008,1.5426,0;-1.2577,1.2604,0;4.5309,2.377,0;4.2232,3.3285,0;4.8528,3.0065,0;-.977,2.3426,0;-1.955,2.1343,0;-1.5702,2.7275,0;3.5794,2.0693,0;3.2717,3.0208,0;2.0856,-.7581,0;1.3844,-1.2663,0;

Duplicates CHEMBL107214

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107214.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107214.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107214.sdf

Formula	C₉H₁₀N₂O₂S₂
MW	242.31
InChIKey	BMYKQPLSSCCDQS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	3
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	2.05
logP	2.68178
PSA	129.65
MR	61.2459
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.47761
PM7_Total_Energy_ev	-2556.77803
PM7_Electronic_Energy_ev	-14569.91007
PM7_Dipole_Debye	3.23835
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.735
PM7_LUMO_Energy_ev	-1.579
PM7_COSMO_Area_square_ang	256.5
PM7_COSMO_Volue_cubic_ang	271.61
PM7_Electron_Affinity_ev	1.579
PM7_Ionization_Energy_ev	8.735
PM7_Energy_Gap_ev	7.156
PM7_Global_Hardness_ev	3.578
PM7_Global_Softness_ev	0.27948574622694244
PM7_Chemical_Potential_ev	-5.157
PM7_Electronigativity_ev	5.157
PM7_Back_Donation_Energy_ev	-0.8945
PM7_Electrophilicity_ev	3.716412660704304
OPENEYE_Name	ethyl 3-amino-4-cyano-5-methylsulfanyl-thiophene-2-carboxylate
SMILES	C(#N)c1c(c(sc1SC)C(=O)OCC)N
Canonical_SMILES	CCOC(=O)c1sc(c(c1N)C#N)SC
InChI	1/C9H10N2O2S2/c1-3-13-8(12)7-6(11)5(4-10)9(14-2)15-7/h3,11H2,1-2H3
InChI_3D	1S/C9H10N2O2S2/c1-3-13-8(12)7-6(11)5(4-10)9(14-2)15-7/h3,11H2,1-2H3
AuxInfo	1/0/N:7,8,9,1,2,3,4,6,5,10,11,12,13,15,14/rA:25nCCCCCCCCCNNOOSSHHHHHHHHHH/rB:s1;s2;d3;d2;s4;;;s7;t1;s3;d6;s6s9;s4s5;s5s8;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;/rC:-.5888,-.8082,0;;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;2.2648,1.2595,0;4.377,2.8527,0;-1.466,2.2385,0;3.4256,2.545,0;-1.1777,-1.6165,0;1.5883,-.8097,0;3.007,.5893,0;2.4741,2.2373,0;.5008,1.5426,0;-1.2577,1.2604,0;4.5309,2.377,0;4.2232,3.3285,0;4.8528,3.0065,0;-.977,2.3426,0;-1.955,2.1343,0;-1.5702,2.7275,0;3.5794,2.0693,0;3.2717,3.0208,0;2.0856,-.7581,0;1.3844,-1.2663,0;
Duplicates	CHEMBL107214
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107214.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107214.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107214.sdf