CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190675 (2532920)

Formula C₉H₁₀N₂O₂S

MW 210.25

InChIKey LQKUDVFDTMCYHD-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.61

logP 1.4133

PSA 79.46

MR 54.4697

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.34958

PM7_Total_Energy_ev -2378.85379

PM7_Electronic_Energy_ev -13172.09524

PM7_Dipole_Debye 4.18529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.917

PM7_LUMO_Energy_ev -0.99

PM7_COSMO_Area_square_ang 228.36

PM7_COSMO_Volue_cubic_ang 234.45

PM7_Electron_Affinity_ev 0.99

PM7_Ionization_Energy_ev 8.917

PM7_Energy_Gap_ev 7.927

PM7_Global_Hardness_ev 3.9635

PM7_Global_Softness_ev 0.25230225810521006

PM7_Chemical_Potential_ev -4.9535

PM7_Electronigativity_ev 4.9535

PM7_Back_Donation_Energy_ev -0.990875

PM7_Electrophilicity_ev 3.095390721584458

OPENEYE_Name ~{N}-(6,7-dihydro-4~{H}-pyrano[4,3-d]thiazol-2-yl)prop-2-enamide

SMILES c12c(sc(n1)NC(=O)C=C)COCC2

Canonical_SMILES C=CC(=O)Nc1nc2c(s1)COCC2

InChI 1/C9H10N2O2S/c1-2-8(12)11-9-10-6-3-4-13-5-7(6)14-9/h2H,1,3-5H2,(H,10,11,12)/f/h11H

InChI_3D 1S/C9H10N2O2S/c1-2-8(12)11-9-10-6-3-4-13-5-7(6)14-9/h2H,1,3-5H2,(H,10,11,12)

AuxInfo 1/1/N:4,5,7,9,8,1,2,6,3,10,11,12,13,14/F:m/rA:24nCCCCCCCCCNNOOSHHHHHHHHHH/rB:d1;;;d4;s5;s1;s2;s7;s1d3;s3s6;d6;s8s9;s2s3;s4;s4;s5;s7;s7;s8;s8;s9;s9;s11;/rC:1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;6.2857,1.2286,0;5.7857,.3626,0;4.7857,.3625,0;.868,.5079,0;.868,-1.5037,0;;2.6938,.311,0;4.2858,-.5035,0;4.2857,1.2285,0;0,-1.0058,0;2.6938,-1.3184,0;6.7857,1.2287,0;6.0357,1.6616,0;6.0358,-.0704,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;-.4922,-.0878,0;-.1728,.4692,0;4.5358,-.9365,0;

Duplicates CHEMBL5190675

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190675.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190675.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190675.sdf

Formula	C₉H₁₀N₂O₂S
MW	210.25
InChIKey	LQKUDVFDTMCYHD-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.61
logP	1.4133
PSA	79.46
MR	54.4697
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.34958
PM7_Total_Energy_ev	-2378.85379
PM7_Electronic_Energy_ev	-13172.09524
PM7_Dipole_Debye	4.18529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.917
PM7_LUMO_Energy_ev	-0.99
PM7_COSMO_Area_square_ang	228.36
PM7_COSMO_Volue_cubic_ang	234.45
PM7_Electron_Affinity_ev	0.99
PM7_Ionization_Energy_ev	8.917
PM7_Energy_Gap_ev	7.927
PM7_Global_Hardness_ev	3.9635
PM7_Global_Softness_ev	0.25230225810521006
PM7_Chemical_Potential_ev	-4.9535
PM7_Electronigativity_ev	4.9535
PM7_Back_Donation_Energy_ev	-0.990875
PM7_Electrophilicity_ev	3.095390721584458
OPENEYE_Name	~{N}-(6,7-dihydro-4~{H}-pyrano[4,3-d]thiazol-2-yl)prop-2-enamide
SMILES	c12c(sc(n1)NC(=O)C=C)COCC2
Canonical_SMILES	C=CC(=O)Nc1nc2c(s1)COCC2
InChI	1/C9H10N2O2S/c1-2-8(12)11-9-10-6-3-4-13-5-7(6)14-9/h2H,1,3-5H2,(H,10,11,12)/f/h11H
InChI_3D	1S/C9H10N2O2S/c1-2-8(12)11-9-10-6-3-4-13-5-7(6)14-9/h2H,1,3-5H2,(H,10,11,12)
AuxInfo	1/1/N:4,5,7,9,8,1,2,6,3,10,11,12,13,14/F:m/rA:24nCCCCCCCCCNNOOSHHHHHHHHHH/rB:d1;;;d4;s5;s1;s2;s7;s1d3;s3s6;d6;s8s9;s2s3;s4;s4;s5;s7;s7;s8;s8;s9;s9;s11;/rC:1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;6.2857,1.2286,0;5.7857,.3626,0;4.7857,.3625,0;.868,.5079,0;.868,-1.5037,0;;2.6938,.311,0;4.2858,-.5035,0;4.2857,1.2285,0;0,-1.0058,0;2.6938,-1.3184,0;6.7857,1.2287,0;6.0357,1.6616,0;6.0358,-.0704,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;-.4922,-.0878,0;-.1728,.4692,0;4.5358,-.9365,0;
Duplicates	CHEMBL5190675
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190675.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190675.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190675.sdf