CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185851_t0 (2527657)

Formula C₂₁H₁₉NO₅S

MW 397.44

InChIKey JPQILKKBPBXRTK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.91

logP 4.0174

PSA 110.16

MR 109.205

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.84479

PM7_Total_Energy_ev -4674.14581

PM7_Electronic_Energy_ev -35696.34565

PM7_Dipole_Debye 2.9183

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.827

PM7_LUMO_Energy_ev -1.18

PM7_COSMO_Area_square_ang 410.57

PM7_COSMO_Volue_cubic_ang 451.35

PM7_Electron_Affinity_ev 1.18

PM7_Ionization_Energy_ev 8.827

PM7_Energy_Gap_ev 7.647

PM7_Global_Hardness_ev 3.8235

PM7_Global_Softness_ev 0.2615404733882568

PM7_Chemical_Potential_ev -5.0035

PM7_Electronigativity_ev 5.0035

PM7_Back_Donation_Energy_ev -0.955875

PM7_Electrophilicity_ev 3.2738344775729042

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

SMILES c1ccc(cc1)NC2=C(C(=O)C(=Cc3ccc(c(c3)O)OC)S2)C(=O)OCC

Canonical_SMILES CCOC(=O)C1=C(Nc2ccccc2)S/C(=Cc2ccc(c(c2)O)OC)/C1=O

InChI 1/C21H19NO5S/c1-3-27-21(25)18-19(24)17(12-13-9-10-16(26-2)15(23)11-13)28-20(18)22-14-7-5-4-6-8-14/h4-12,22-23H,3H2,1-2H3

InChI_3D 1S/C21H19NO5S/c1-3-27-21(25)18-19(24)17(12-13-9-10-16(26-2)15(23)11-13)28-20(18)22-14-7-5-4-6-8-14/h4-12,22-23H,3H2,1-2H3/b17-12-

AuxInfo 1/0/N:19,20,21,1,2,3,5,6,4,7,8,17,9,10,12,11,16,13,15,14,18,22,25,23,24,26,27,28/E:(5,6)(7,8)/rA:47nCCCCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;d5s6;s7;s8d11;;d13;s13;s15;s9w16;s13;;;s19;s10s14;d15;d18;s12;s11s20;s18s21;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;s25;/rC:-1.8848,4.2048,0;-.9327,3.8989,0;-2.6296,3.5375,0;3.4251,2.5464,0;-.7233,2.9158,0;-2.4202,2.5543,0;3.6387,3.5234,0;1.729,2.9121,0;2.4741,2.2373,0;-1.466,2.2385,0;2.8936,4.1981,0;1.935,3.8959,0;;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;2.2648,1.2595,0;-.5888,-.8082,0;-1.361,-3.3388,0;4.06,5.4785,0;-.7722,-2.5306,0;-1.2577,1.2604,0;1.5883,-.8097,0;-1.5832,-.7024,0;1.1937,4.5671,0;3.1072,5.175,0;-.1833,-1.7223,0;.5008,1.5426,0;-1.989,4.6938,0;-.5617,4.2342,0;-3.105,3.6925,0;3.7958,2.2108,0;-.2472,2.7629,0;-2.7926,2.2207,0;4.1149,3.6758,0;1.2535,2.7575,0;2.6359,.9244,0;-.9569,-3.6332,0;-1.7651,-3.0444,0;-1.6554,-3.7429,0;4.2118,5.0021,0;3.9083,5.955,0;4.5364,5.6303,0;-1.1763,-2.2361,0;-.368,-2.825,0;-1.6291,.9257,0;1.2991,5.0559,0;

Duplicates CHEMBL5185851_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185851_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185851_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185851_t0.sdf

Formula	C₂₁H₁₉NO₅S
MW	397.44
InChIKey	JPQILKKBPBXRTK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.91
logP	4.0174
PSA	110.16
MR	109.205
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.84479
PM7_Total_Energy_ev	-4674.14581
PM7_Electronic_Energy_ev	-35696.34565
PM7_Dipole_Debye	2.9183
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.827
PM7_LUMO_Energy_ev	-1.18
PM7_COSMO_Area_square_ang	410.57
PM7_COSMO_Volue_cubic_ang	451.35
PM7_Electron_Affinity_ev	1.18
PM7_Ionization_Energy_ev	8.827
PM7_Energy_Gap_ev	7.647
PM7_Global_Hardness_ev	3.8235
PM7_Global_Softness_ev	0.2615404733882568
PM7_Chemical_Potential_ev	-5.0035
PM7_Electronigativity_ev	5.0035
PM7_Back_Donation_Energy_ev	-0.955875
PM7_Electrophilicity_ev	3.2738344775729042
OPENEYE_Name	ethyl (5~{Z})-2-anilino-5-[(3-hydroxy-4-methoxy-phenyl)methylene]-4-oxo-thiophene-3-carboxylate
SMILES	c1ccc(cc1)NC2=C(C(=O)C(=Cc3ccc(c(c3)O)OC)S2)C(=O)OCC
Canonical_SMILES	CCOC(=O)C1=C(Nc2ccccc2)S/C(=Cc2ccc(c(c2)O)OC)/C1=O
InChI	1/C21H19NO5S/c1-3-27-21(25)18-19(24)17(12-13-9-10-16(26-2)15(23)11-13)28-20(18)22-14-7-5-4-6-8-14/h4-12,22-23H,3H2,1-2H3
InChI_3D	1S/C21H19NO5S/c1-3-27-21(25)18-19(24)17(12-13-9-10-16(26-2)15(23)11-13)28-20(18)22-14-7-5-4-6-8-14/h4-12,22-23H,3H2,1-2H3/b17-12-
AuxInfo	1/0/N:19,20,21,1,2,3,5,6,4,7,8,17,9,10,12,11,16,13,15,14,18,22,25,23,24,26,27,28/E:(5,6)(7,8)/rA:47nCCCCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;d5s6;s7;s8d11;;d13;s13;s15;s9w16;s13;;;s19;s10s14;d15;d18;s12;s11s20;s18s21;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;s25;/rC:-1.8848,4.2048,0;-.9327,3.8989,0;-2.6296,3.5375,0;3.4251,2.5464,0;-.7233,2.9158,0;-2.4202,2.5543,0;3.6387,3.5234,0;1.729,2.9121,0;2.4741,2.2373,0;-1.466,2.2385,0;2.8936,4.1981,0;1.935,3.8959,0;;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;2.2648,1.2595,0;-.5888,-.8082,0;-1.361,-3.3388,0;4.06,5.4785,0;-.7722,-2.5306,0;-1.2577,1.2604,0;1.5883,-.8097,0;-1.5832,-.7024,0;1.1937,4.5671,0;3.1072,5.175,0;-.1833,-1.7223,0;.5008,1.5426,0;-1.989,4.6938,0;-.5617,4.2342,0;-3.105,3.6925,0;3.7958,2.2108,0;-.2472,2.7629,0;-2.7926,2.2207,0;4.1149,3.6758,0;1.2535,2.7575,0;2.6359,.9244,0;-.9569,-3.6332,0;-1.7651,-3.0444,0;-1.6554,-3.7429,0;4.2118,5.0021,0;3.9083,5.955,0;4.5364,5.6303,0;-1.1763,-2.2361,0;-.368,-2.825,0;-1.6291,.9257,0;1.2991,5.0559,0;
Duplicates	CHEMBL5185851_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185851_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185851_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185851_t0.sdf