CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199290_p0_t0 (2542249)

Formula C₁₉H₂₂N₂O₃S

MW 358.45

InChIKey JMIAXYBUXIJVOC-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.56

logP 3.1797

PSA 83.94

MR 104.143

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.52975

PM7_Total_Energy_ev -4065.38078

PM7_Electronic_Energy_ev -31667.83584

PM7_Dipole_Debye 3.29234

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.803

PM7_LUMO_Energy_ev -0.964

PM7_COSMO_Area_square_ang 378.58

PM7_COSMO_Volue_cubic_ang 422.29

PM7_Electron_Affinity_ev 0.964

PM7_Ionization_Energy_ev 8.803

PM7_Energy_Gap_ev 7.839

PM7_Global_Hardness_ev 3.9195

PM7_Global_Softness_ev 0.25513458349279244

PM7_Chemical_Potential_ev -4.8835

PM7_Electronigativity_ev 4.8835

PM7_Back_Donation_Energy_ev -0.979875

PM7_Electrophilicity_ev 3.042297773950759

OPENEYE_Name ethyl 2-anilino-5-(1-methyl-4-piperidylidene)-4-oxo-thiophene-3-carboxylate

SMILES c1ccc(cc1)NC2=C(C(=O)C(=C3CCN(CC3)C)S2)C(=O)OCC

Canonical_SMILES CCOC(=O)C1=C(Nc2ccccc2)SC(=C2CCN(CC2)C)C1=O

InChI 1/C19H22N2O3S/c1-3-24-19(23)15-16(22)17(13-9-11-21(2)12-10-13)25-18(15)20-14-7-5-4-6-8-14/h4-8,20H,3,9-12H2,1-2H3

InChI_3D 1S/C19H22N2O3S/c1-3-24-19(23)15-16(22)17(13-9-11-21(2)12-10-13)25-18(15)20-14-7-5-4-6-8-14/h4-8,20H,3,9-12H2,1-2H3

AuxInfo 1/0/N:17,18,19,1,2,3,4,5,13,14,15,16,9,6,7,11,8,10,12,21,20,22,23,24,25/E:(5,6)(7,8)(9,10)(11,12)/rA:47nCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d8;d7;s7s8;s7;s9;s9;s13;s14;;;s17;s15s16s18;s6s10;d11;d12;s12s19;s8s10;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s21;/rC:4.0792,-3.0421,0;3.4952,-2.2303,0;3.6734,-3.9561,0;2.4953,-2.3335,0;2.6735,-4.0593,0;2.0794,-3.2486,0;-.5015,-2.5424,0;0,-1,0;;.4984,-2.5412,0;-.8097,-1.5895,0;-1.0894,-3.3514,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.2596,-4.8647,0;0,3.0104,0;-2.6718,-4.0558,0;0,2.0104,0;1.0847,-3.3513,0;-1.7607,-1.2803,0;-.6827,-4.265,0;-2.0839,-3.2468,0;.8121,-1.5913,0;4.5765,-2.9907,0;3.7001,-1.7741,0;3.9672,-4.3607,0;2.2034,-1.9276,0;2.4707,-4.5163,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.6641,-4.5708,0;-2.8551,-5.1586,0;-3.5536,-5.2692,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-2.2673,-4.3497,0;-3.0763,-3.7618,0;.8805,-3.8077,0;

Duplicates CHEMBL5199290_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199290_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199290_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199290_p0_t0.sdf

Formula	C₁₉H₂₂N₂O₃S
MW	358.45
InChIKey	JMIAXYBUXIJVOC-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.56
logP	3.1797
PSA	83.94
MR	104.143
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.52975
PM7_Total_Energy_ev	-4065.38078
PM7_Electronic_Energy_ev	-31667.83584
PM7_Dipole_Debye	3.29234
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.803
PM7_LUMO_Energy_ev	-0.964
PM7_COSMO_Area_square_ang	378.58
PM7_COSMO_Volue_cubic_ang	422.29
PM7_Electron_Affinity_ev	0.964
PM7_Ionization_Energy_ev	8.803
PM7_Energy_Gap_ev	7.839
PM7_Global_Hardness_ev	3.9195
PM7_Global_Softness_ev	0.25513458349279244
PM7_Chemical_Potential_ev	-4.8835
PM7_Electronigativity_ev	4.8835
PM7_Back_Donation_Energy_ev	-0.979875
PM7_Electrophilicity_ev	3.042297773950759
OPENEYE_Name	ethyl 2-anilino-5-(1-methyl-4-piperidylidene)-4-oxo-thiophene-3-carboxylate
SMILES	c1ccc(cc1)NC2=C(C(=O)C(=C3CCN(CC3)C)S2)C(=O)OCC
Canonical_SMILES	CCOC(=O)C1=C(Nc2ccccc2)SC(=C2CCN(CC2)C)C1=O
InChI	1/C19H22N2O3S/c1-3-24-19(23)15-16(22)17(13-9-11-21(2)12-10-13)25-18(15)20-14-7-5-4-6-8-14/h4-8,20H,3,9-12H2,1-2H3
InChI_3D	1S/C19H22N2O3S/c1-3-24-19(23)15-16(22)17(13-9-11-21(2)12-10-13)25-18(15)20-14-7-5-4-6-8-14/h4-8,20H,3,9-12H2,1-2H3
AuxInfo	1/0/N:17,18,19,1,2,3,4,5,13,14,15,16,9,6,7,11,8,10,12,21,20,22,23,24,25/E:(5,6)(7,8)(9,10)(11,12)/rA:47nCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d8;d7;s7s8;s7;s9;s9;s13;s14;;;s17;s15s16s18;s6s10;d11;d12;s12s19;s8s10;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s21;/rC:4.0792,-3.0421,0;3.4952,-2.2303,0;3.6734,-3.9561,0;2.4953,-2.3335,0;2.6735,-4.0593,0;2.0794,-3.2486,0;-.5015,-2.5424,0;0,-1,0;;.4984,-2.5412,0;-.8097,-1.5895,0;-1.0894,-3.3514,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.2596,-4.8647,0;0,3.0104,0;-2.6718,-4.0558,0;0,2.0104,0;1.0847,-3.3513,0;-1.7607,-1.2803,0;-.6827,-4.265,0;-2.0839,-3.2468,0;.8121,-1.5913,0;4.5765,-2.9907,0;3.7001,-1.7741,0;3.9672,-4.3607,0;2.2034,-1.9276,0;2.4707,-4.5163,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.6641,-4.5708,0;-2.8551,-5.1586,0;-3.5536,-5.2692,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-2.2673,-4.3497,0;-3.0763,-3.7618,0;.8805,-3.8077,0;
Duplicates	CHEMBL5199290_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199290_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199290_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199290_p0_t0.sdf