CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198136_t0 (2541042)

Formula C₂₁H₁₉NO₄S

MW 381.45

InChIKey KFTCOVFKMYIYLR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.57

logP 4.3118

PSA 89.93

MR 107.182

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.2626

PM7_Total_Energy_ev -4378.98126

PM7_Electronic_Energy_ev -33221.8585

PM7_Dipole_Debye 5.00807

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.886

PM7_LUMO_Energy_ev -1.116

PM7_COSMO_Area_square_ang 401.35

PM7_COSMO_Volue_cubic_ang 441.01

PM7_Electron_Affinity_ev 1.116

PM7_Ionization_Energy_ev 8.886

PM7_Energy_Gap_ev 7.77

PM7_Global_Hardness_ev 3.885

PM7_Global_Softness_ev 0.2574002574002574

PM7_Chemical_Potential_ev -5.001

PM7_Electronigativity_ev 5.001

PM7_Back_Donation_Energy_ev -0.97125

PM7_Electrophilicity_ev 3.2187903474903474

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

SMILES c1ccc(cc1)NC2=C(C(=O)C(=Cc3ccc(cc3)OC)S2)C(=O)OCC

Canonical_SMILES CCOC(=O)C1=C(Nc2ccccc2)S/C(=Cc2ccc(cc2)OC)/C1=O

InChI 1/C21H19NO4S/c1-3-26-21(24)18-19(23)17(13-14-9-11-16(25-2)12-10-14)27-20(18)22-15-7-5-4-6-8-15/h4-13,22H,3H2,1-2H3

InChI_3D 1S/C21H19NO4S/c1-3-26-21(24)18-19(23)17(13-14-9-11-16(25-2)12-10-14)27-20(18)22-15-7-5-4-6-8-15/h4-13,22H,3H2,1-2H3/b17-13-

AuxInfo 1/0/N:19,20,21,1,2,3,6,7,4,5,8,9,17,10,11,12,16,13,15,14,18,22,23,24,25,26,27/E:(5,6)(7,8)(9,10)(11,12)/rA:46nCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;d13;s13;s15;s10w16;s13;;;s19;s11s14;d15;d18;s12s20;s18s21;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;/rC:-1.8848,4.2048,0;-.9327,3.8989,0;-2.6296,3.5375,0;1.7299,2.9054,0;3.4265,2.5423,0;-.7233,2.9158,0;-2.4202,2.5543,0;1.9403,3.8883,0;3.6369,3.5252,0;2.4741,2.2373,0;-1.466,2.2385,0;2.8948,4.2032,0;;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;2.2648,1.2595,0;-.5888,-.8082,0;-1.361,-3.3388,0;2.3619,5.8512,0;-.7722,-2.5306,0;-1.2577,1.2604,0;1.5883,-.8097,0;-1.5832,-.7024,0;3.1041,5.1811,0;-.1833,-1.7223,0;.5008,1.5426,0;-1.989,4.6938,0;-.5617,4.2342,0;-3.105,3.6925,0;1.2544,2.7508,0;3.7971,2.2066,0;-.2472,2.7629,0;-2.7926,2.2207,0;1.5682,4.2223,0;4.113,3.6776,0;2.6359,.9244,0;-.9569,-3.6332,0;-1.7651,-3.0444,0;-1.6554,-3.7429,0;2.0268,5.4801,0;2.697,6.2223,0;1.9908,6.1863,0;-1.1763,-2.2361,0;-.368,-2.825,0;-1.6291,.9257,0;

Duplicates CHEMBL5198136_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198136_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198136_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198136_t0.sdf

Formula	C₂₁H₁₉NO₄S
MW	381.45
InChIKey	KFTCOVFKMYIYLR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.57
logP	4.3118
PSA	89.93
MR	107.182
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.2626
PM7_Total_Energy_ev	-4378.98126
PM7_Electronic_Energy_ev	-33221.8585
PM7_Dipole_Debye	5.00807
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.886
PM7_LUMO_Energy_ev	-1.116
PM7_COSMO_Area_square_ang	401.35
PM7_COSMO_Volue_cubic_ang	441.01
PM7_Electron_Affinity_ev	1.116
PM7_Ionization_Energy_ev	8.886
PM7_Energy_Gap_ev	7.77
PM7_Global_Hardness_ev	3.885
PM7_Global_Softness_ev	0.2574002574002574
PM7_Chemical_Potential_ev	-5.001
PM7_Electronigativity_ev	5.001
PM7_Back_Donation_Energy_ev	-0.97125
PM7_Electrophilicity_ev	3.2187903474903474
OPENEYE_Name	ethyl (5~{Z})-2-anilino-5-[(4-methoxyphenyl)methylene]-4-oxo-thiophene-3-carboxylate
SMILES	c1ccc(cc1)NC2=C(C(=O)C(=Cc3ccc(cc3)OC)S2)C(=O)OCC
Canonical_SMILES	CCOC(=O)C1=C(Nc2ccccc2)S/C(=Cc2ccc(cc2)OC)/C1=O
InChI	1/C21H19NO4S/c1-3-26-21(24)18-19(23)17(13-14-9-11-16(25-2)12-10-14)27-20(18)22-15-7-5-4-6-8-15/h4-13,22H,3H2,1-2H3
InChI_3D	1S/C21H19NO4S/c1-3-26-21(24)18-19(23)17(13-14-9-11-16(25-2)12-10-14)27-20(18)22-15-7-5-4-6-8-15/h4-13,22H,3H2,1-2H3/b17-13-
AuxInfo	1/0/N:19,20,21,1,2,3,6,7,4,5,8,9,17,10,11,12,16,13,15,14,18,22,23,24,25,26,27/E:(5,6)(7,8)(9,10)(11,12)/rA:46nCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;d13;s13;s15;s10w16;s13;;;s19;s11s14;d15;d18;s12s20;s18s21;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;/rC:-1.8848,4.2048,0;-.9327,3.8989,0;-2.6296,3.5375,0;1.7299,2.9054,0;3.4265,2.5423,0;-.7233,2.9158,0;-2.4202,2.5543,0;1.9403,3.8883,0;3.6369,3.5252,0;2.4741,2.2373,0;-1.466,2.2385,0;2.8948,4.2032,0;;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;2.2648,1.2595,0;-.5888,-.8082,0;-1.361,-3.3388,0;2.3619,5.8512,0;-.7722,-2.5306,0;-1.2577,1.2604,0;1.5883,-.8097,0;-1.5832,-.7024,0;3.1041,5.1811,0;-.1833,-1.7223,0;.5008,1.5426,0;-1.989,4.6938,0;-.5617,4.2342,0;-3.105,3.6925,0;1.2544,2.7508,0;3.7971,2.2066,0;-.2472,2.7629,0;-2.7926,2.2207,0;1.5682,4.2223,0;4.113,3.6776,0;2.6359,.9244,0;-.9569,-3.6332,0;-1.7651,-3.0444,0;-1.6554,-3.7429,0;2.0268,5.4801,0;2.697,6.2223,0;1.9908,6.1863,0;-1.1763,-2.2361,0;-.368,-2.825,0;-1.6291,.9257,0;
Duplicates	CHEMBL5198136_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198136_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198136_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198136_t0.sdf