CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198186 (2541099)

Formula C₁₆H₁₉NO₆

MW 321.33

InChIKey WKFSGQGCGGILOE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.44

logP 2.8525

PSA 80.02

MR 82.4675

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.9571

PM7_Total_Energy_ev -4177.84483

PM7_Electronic_Energy_ev -29466.56809

PM7_Dipole_Debye 3.62072

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.142

PM7_LUMO_Energy_ev -0.862

PM7_COSMO_Area_square_ang 347.39

PM7_COSMO_Volue_cubic_ang 373.55

PM7_Electron_Affinity_ev 0.862

PM7_Ionization_Energy_ev 9.142

PM7_Energy_Gap_ev 8.28

PM7_Global_Hardness_ev 4.14

PM7_Global_Softness_ev 0.24154589371980675

PM7_Chemical_Potential_ev -5.002

PM7_Electronigativity_ev 5.002

PM7_Back_Donation_Energy_ev -1.035

PM7_Electrophilicity_ev 3.02173961352657

OPENEYE_Name ethyl 5-methyl-2-(3,4,5-trimethoxyphenyl)oxazole-4-carboxylate

SMILES c1c(cc(c(c1OC)OC)OC)c2nc(c(o2)C)C(=O)OCC

Canonical_SMILES CCOC(=O)c1nc(oc1C)c1cc(OC)c(c(c1)OC)OC

InChI 1/C16H19NO6/c1-6-22-16(18)13-9(2)23-15(17-13)10-7-11(19-3)14(21-5)12(8-10)20-4/h7-8H,6H2,1-5H3

InChI_3D 1S/C16H19NO6/c1-6-22-16(18)13-9(2)23-15(17-13)10-7-11(19-3)14(21-5)12(8-10)20-4/h7-8H,6H2,1-5H3

AuxInfo 1/0/N:12,11,13,14,15,16,1,2,8,3,4,5,7,6,9,10,17,18,20,21,22,23,19/E:(3,4)(7,8)(11,12)(19,20)/rA:42nCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;d7;s3;s7;s8;;;;;s12;s7d9;d10;s8s9;s4s13;s5s14;s6s15;s10s16;s1;s2;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;/rC:2.4709,2.2382,0;3.0049,.5874,0;2.2646,1.2597,0;3.4274,2.5475,0;3.9613,.8967,0;4.1774,1.8784,0;;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;-1.2577,1.2606,0;-1.3611,-3.3388,0;2.8895,4.1939,0;4.4895,-.7528,0;5.3381,3.164,0;-.7722,-2.5306,0;1.0014,0,0;-1.5832,-.7024,0;.5007,1.5426,0;3.6337,3.526,0;4.7016,.2244,0;5.1289,2.1861,0;-.1833,-1.7223,0;2.0993,2.5727,0;2.8996,.0986,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;-.9569,-3.6332,0;-1.7652,-3.0444,0;-1.6555,-3.7429,0;2.5555,3.8218,0;3.2234,4.566,0;2.5173,4.5279,0;4.9781,-.8589,0;4.0009,-.6468,0;4.3834,-1.2415,0;4.8491,3.2686,0;5.827,3.0594,0;5.4427,3.6529,0;-1.1763,-2.2361,0;-.3681,-2.825,0;

Duplicates CHEMBL5198186

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198186.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198186.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198186.sdf

Formula	C₁₆H₁₉NO₆
MW	321.33
InChIKey	WKFSGQGCGGILOE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.44
logP	2.8525
PSA	80.02
MR	82.4675
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.9571
PM7_Total_Energy_ev	-4177.84483
PM7_Electronic_Energy_ev	-29466.56809
PM7_Dipole_Debye	3.62072
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.142
PM7_LUMO_Energy_ev	-0.862
PM7_COSMO_Area_square_ang	347.39
PM7_COSMO_Volue_cubic_ang	373.55
PM7_Electron_Affinity_ev	0.862
PM7_Ionization_Energy_ev	9.142
PM7_Energy_Gap_ev	8.28
PM7_Global_Hardness_ev	4.14
PM7_Global_Softness_ev	0.24154589371980675
PM7_Chemical_Potential_ev	-5.002
PM7_Electronigativity_ev	5.002
PM7_Back_Donation_Energy_ev	-1.035
PM7_Electrophilicity_ev	3.02173961352657
OPENEYE_Name	ethyl 5-methyl-2-(3,4,5-trimethoxyphenyl)oxazole-4-carboxylate
SMILES	c1c(cc(c(c1OC)OC)OC)c2nc(c(o2)C)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1nc(oc1C)c1cc(OC)c(c(c1)OC)OC
InChI	1/C16H19NO6/c1-6-22-16(18)13-9(2)23-15(17-13)10-7-11(19-3)14(21-5)12(8-10)20-4/h7-8H,6H2,1-5H3
InChI_3D	1S/C16H19NO6/c1-6-22-16(18)13-9(2)23-15(17-13)10-7-11(19-3)14(21-5)12(8-10)20-4/h7-8H,6H2,1-5H3
AuxInfo	1/0/N:12,11,13,14,15,16,1,2,8,3,4,5,7,6,9,10,17,18,20,21,22,23,19/E:(3,4)(7,8)(11,12)(19,20)/rA:42nCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;d7;s3;s7;s8;;;;;s12;s7d9;d10;s8s9;s4s13;s5s14;s6s15;s10s16;s1;s2;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;/rC:2.4709,2.2382,0;3.0049,.5874,0;2.2646,1.2597,0;3.4274,2.5475,0;3.9613,.8967,0;4.1774,1.8784,0;;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;-1.2577,1.2606,0;-1.3611,-3.3388,0;2.8895,4.1939,0;4.4895,-.7528,0;5.3381,3.164,0;-.7722,-2.5306,0;1.0014,0,0;-1.5832,-.7024,0;.5007,1.5426,0;3.6337,3.526,0;4.7016,.2244,0;5.1289,2.1861,0;-.1833,-1.7223,0;2.0993,2.5727,0;2.8996,.0986,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;-.9569,-3.6332,0;-1.7652,-3.0444,0;-1.6555,-3.7429,0;2.5555,3.8218,0;3.2234,4.566,0;2.5173,4.5279,0;4.9781,-.8589,0;4.0009,-.6468,0;4.3834,-1.2415,0;4.8491,3.2686,0;5.827,3.0594,0;5.4427,3.6529,0;-1.1763,-2.2361,0;-.3681,-2.825,0;
Duplicates	CHEMBL5198186
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198186.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198186.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198186.sdf