CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186438_t0 (2528289)

Formula C₂₂H₂₁NO₅S

MW 411.47

InChIKey GMSYKMHLPXSKLN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.43

logP 4.3204

PSA 99.16

MR 113.674

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.19682

PM7_Total_Energy_ev -4823.7467

PM7_Electronic_Energy_ev -38408.66102

PM7_Dipole_Debye 5.96156

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.711

PM7_LUMO_Energy_ev -0.973

PM7_COSMO_Area_square_ang 427.28

PM7_COSMO_Volue_cubic_ang 475.72

PM7_Electron_Affinity_ev 0.973

PM7_Ionization_Energy_ev 8.711

PM7_Energy_Gap_ev 7.738

PM7_Global_Hardness_ev 3.869

PM7_Global_Softness_ev 0.25846471956577927

PM7_Chemical_Potential_ev -4.842

PM7_Electronigativity_ev 4.842

PM7_Back_Donation_Energy_ev -0.96725

PM7_Electrophilicity_ev 3.029848022744895

OPENEYE_Name ethyl (5~{Z})-2-anilino-5-[(2,5-dimethoxyphenyl)methylene]-4-oxo-thiophene-3-carboxylate

SMILES c1ccc(cc1)NC2=C(C(=O)C(=Cc3cc(ccc3OC)OC)S2)C(=O)OCC

Canonical_SMILES CCOC(=O)C1=C(Nc2ccccc2)S/C(=Cc2cc(OC)ccc2OC)/C1=O

InChI 1/C22H21NO5S/c1-4-28-22(25)19-20(24)18(29-21(19)23-15-8-6-5-7-9-15)13-14-12-16(26-2)10-11-17(14)27-3/h5-13,23H,4H2,1-3H3

InChI_3D 1S/C22H21NO5S/c1-4-28-22(25)19-20(24)18(29-21(19)23-15-8-6-5-7-9-15)13-14-12-16(26-2)10-11-17(14)27-3/h5-13,23H,4H2,1-3H3/b18-13-

AuxInfo 1/0/N:19,20,21,22,1,2,3,4,5,6,7,8,17,9,10,11,12,16,13,15,14,18,23,24,25,26,27,28,29/E:(6,7)(8,9)/rA:50nCCCCCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d8;s7d9;;d13;s13;s15;s9w16;s13;;;;s19;s10s14;d15;d18;s11s20;s12s21;s18s22;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;/rC:-1.8848,4.2048,0;-.9327,3.8989,0;-2.6296,3.5375,0;-.7233,2.9158,0;-2.4202,2.5543,0;5.0459,-1.2637,0;5.2592,-.2814,0;3.3504,-.8956,0;3.5636,.0867,0;-1.466,2.2385,0;4.0926,-1.5659,0;4.5191,.3988,0;;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;2.2648,1.2595,0;-.5888,-.8082,0;-1.361,-3.3388,0;2.928,-2.848,0;5.6837,1.6809,0;-.7722,-2.5306,0;-1.2577,1.2604,0;1.5883,-.8097,0;-1.5832,-.7024,0;3.8804,-2.5431,0;4.7313,1.376,0;-.1833,-1.7223,0;.5008,1.5426,0;-1.989,4.6938,0;-.5617,4.2342,0;-3.105,3.6925,0;-.2472,2.7629,0;-2.7926,2.2207,0;5.4155,-1.6005,0;5.7358,-.1304,0;2.8744,-1.0488,0;2.3694,1.7484,0;-.9569,-3.6332,0;-1.7651,-3.0444,0;-1.6554,-3.7429,0;2.7756,-2.3718,0;3.0805,-3.3242,0;2.4518,-3.0004,0;5.8361,1.2047,0;5.5312,2.1571,0;6.1599,1.8333,0;-1.1763,-2.2361,0;-.368,-2.825,0;-1.6291,.9257,0;

Duplicates CHEMBL5186438_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186438_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186438_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186438_t0.sdf

Formula	C₂₂H₂₁NO₅S
MW	411.47
InChIKey	GMSYKMHLPXSKLN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.43
logP	4.3204
PSA	99.16
MR	113.674
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.19682
PM7_Total_Energy_ev	-4823.7467
PM7_Electronic_Energy_ev	-38408.66102
PM7_Dipole_Debye	5.96156
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.711
PM7_LUMO_Energy_ev	-0.973
PM7_COSMO_Area_square_ang	427.28
PM7_COSMO_Volue_cubic_ang	475.72
PM7_Electron_Affinity_ev	0.973
PM7_Ionization_Energy_ev	8.711
PM7_Energy_Gap_ev	7.738
PM7_Global_Hardness_ev	3.869
PM7_Global_Softness_ev	0.25846471956577927
PM7_Chemical_Potential_ev	-4.842
PM7_Electronigativity_ev	4.842
PM7_Back_Donation_Energy_ev	-0.96725
PM7_Electrophilicity_ev	3.029848022744895
OPENEYE_Name	ethyl (5~{Z})-2-anilino-5-[(2,5-dimethoxyphenyl)methylene]-4-oxo-thiophene-3-carboxylate
SMILES	c1ccc(cc1)NC2=C(C(=O)C(=Cc3cc(ccc3OC)OC)S2)C(=O)OCC
Canonical_SMILES	CCOC(=O)C1=C(Nc2ccccc2)S/C(=Cc2cc(OC)ccc2OC)/C1=O
InChI	1/C22H21NO5S/c1-4-28-22(25)19-20(24)18(29-21(19)23-15-8-6-5-7-9-15)13-14-12-16(26-2)10-11-17(14)27-3/h5-13,23H,4H2,1-3H3
InChI_3D	1S/C22H21NO5S/c1-4-28-22(25)19-20(24)18(29-21(19)23-15-8-6-5-7-9-15)13-14-12-16(26-2)10-11-17(14)27-3/h5-13,23H,4H2,1-3H3/b18-13-
AuxInfo	1/0/N:19,20,21,22,1,2,3,4,5,6,7,8,17,9,10,11,12,16,13,15,14,18,23,24,25,26,27,28,29/E:(6,7)(8,9)/rA:50nCCCCCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d8;s7d9;;d13;s13;s15;s9w16;s13;;;;s19;s10s14;d15;d18;s11s20;s12s21;s18s22;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;/rC:-1.8848,4.2048,0;-.9327,3.8989,0;-2.6296,3.5375,0;-.7233,2.9158,0;-2.4202,2.5543,0;5.0459,-1.2637,0;5.2592,-.2814,0;3.3504,-.8956,0;3.5636,.0867,0;-1.466,2.2385,0;4.0926,-1.5659,0;4.5191,.3988,0;;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;2.2648,1.2595,0;-.5888,-.8082,0;-1.361,-3.3388,0;2.928,-2.848,0;5.6837,1.6809,0;-.7722,-2.5306,0;-1.2577,1.2604,0;1.5883,-.8097,0;-1.5832,-.7024,0;3.8804,-2.5431,0;4.7313,1.376,0;-.1833,-1.7223,0;.5008,1.5426,0;-1.989,4.6938,0;-.5617,4.2342,0;-3.105,3.6925,0;-.2472,2.7629,0;-2.7926,2.2207,0;5.4155,-1.6005,0;5.7358,-.1304,0;2.8744,-1.0488,0;2.3694,1.7484,0;-.9569,-3.6332,0;-1.7651,-3.0444,0;-1.6554,-3.7429,0;2.7756,-2.3718,0;3.0805,-3.3242,0;2.4518,-3.0004,0;5.8361,1.2047,0;5.5312,2.1571,0;6.1599,1.8333,0;-1.1763,-2.2361,0;-.368,-2.825,0;-1.6291,.9257,0;
Duplicates	CHEMBL5186438_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186438_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186438_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186438_t0.sdf