CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104573 (4753)

Formula C₁₉H₁₉NO₆

MW 357.36

InChIKey WQWYCJWFWUDWMZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.01

logP 3.1319

PSA 72.06

MR 95.709

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.92772

PM7_Total_Energy_ev -4545.43046

PM7_Electronic_Energy_ev -35079.8368

PM7_Dipole_Debye 7.98314

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.559

PM7_LUMO_Energy_ev -0.67

PM7_COSMO_Area_square_ang 359.81

PM7_COSMO_Volue_cubic_ang 413.25

PM7_Electron_Affinity_ev 0.67

PM7_Ionization_Energy_ev 8.559

PM7_Energy_Gap_ev 7.889

PM7_Global_Hardness_ev 3.9445

PM7_Global_Softness_ev 0.25351755609075927

PM7_Chemical_Potential_ev -4.6145

PM7_Electronigativity_ev 4.6145

PM7_Back_Donation_Energy_ev -0.986125

PM7_Electrophilicity_ev 2.6991520154645707

OPENEYE_Name 3-(4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)oxazol-2-one

SMILES c1cc(ccc1n2c(coc2=O)c3cc(c(c(c3)OC)OC)OC)OC

Canonical_SMILES COc1ccc(cc1)n1c(=O)occ1c1cc(OC)c(c(c1)OC)OC

InChI 1/C19H19NO6/c1-22-14-7-5-13(6-8-14)20-15(11-26-19(20)21)12-9-16(23-2)18(25-4)17(10-12)24-3/h5-11H,1-4H3

InChI_3D 1S/C19H19NO6/c1-22-14-7-5-13(6-8-14)20-15(11-26-19(20)21)12-9-16(23-2)18(25-4)17(10-12)24-3/h5-11H,1-4H3

AuxInfo 1/0/N:16,17,18,19,1,2,3,4,5,6,13,7,8,9,14,10,11,12,15,20,21,23,24,25,26,22/E:(2,3)(5,6)(7,8)(9,10)(16,17)(23,24)/rA:45nCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s3d4;s5;d6;d10s11;;s7d13;;;;;;s8s14s15;d15;s13s15;s9s16;s10s17;s11s18;s12s19;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:3.0228,-1.3107,0;1.618,-2.3289,0;3.6127,-2.1246,0;2.2079,-3.1428,0;-1.583,-.6995,0;-.1807,-1.7212,0;-.5889,-.8082,0;2.0284,-1.417,0;3.2082,-3.0448,0;-2.1749,-1.5119,0;-.7726,-2.5336,0;-1.7727,-2.4331,0;-.3065,.9519,0;;1.3131,.9519,0;4.7897,-3.7511,0;-3.5718,-.4879,0;-.6447,-4.9411,0;-3.3559,-3.1355,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;3.7951,-3.8544,0;-3.1689,-1.4032,0;-.0582,-4.1312,0;-2.3616,-3.2414,0;3.226,-.8538,0;1.1206,-2.3799,0;4.1098,-2.0714,0;2.0026,-3.5987,0;-1.7851,-.2422,0;.3166,-1.7734,0;-.7821,1.1062,0;4.738,-3.2537,0;5.287,-3.6994,0;4.8414,-4.2484,0;-4.0294,-.6893,0;-3.1141,-.2865,0;-3.7732,-.0302,0;-.2397,-5.2344,0;-1.0497,-4.6479,0;-.9379,-5.3461,0;-3.303,-2.6383,0;-3.4089,-3.6327,0;-3.8531,-3.0826,0;

Duplicates CHEMBL104573

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104573.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104573.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104573.sdf

Formula	C₁₉H₁₉NO₆
MW	357.36
InChIKey	WQWYCJWFWUDWMZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.01
logP	3.1319
PSA	72.06
MR	95.709
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.92772
PM7_Total_Energy_ev	-4545.43046
PM7_Electronic_Energy_ev	-35079.8368
PM7_Dipole_Debye	7.98314
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.559
PM7_LUMO_Energy_ev	-0.67
PM7_COSMO_Area_square_ang	359.81
PM7_COSMO_Volue_cubic_ang	413.25
PM7_Electron_Affinity_ev	0.67
PM7_Ionization_Energy_ev	8.559
PM7_Energy_Gap_ev	7.889
PM7_Global_Hardness_ev	3.9445
PM7_Global_Softness_ev	0.25351755609075927
PM7_Chemical_Potential_ev	-4.6145
PM7_Electronigativity_ev	4.6145
PM7_Back_Donation_Energy_ev	-0.986125
PM7_Electrophilicity_ev	2.6991520154645707
OPENEYE_Name	3-(4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)oxazol-2-one
SMILES	c1cc(ccc1n2c(coc2=O)c3cc(c(c(c3)OC)OC)OC)OC
Canonical_SMILES	COc1ccc(cc1)n1c(=O)occ1c1cc(OC)c(c(c1)OC)OC
InChI	1/C19H19NO6/c1-22-14-7-5-13(6-8-14)20-15(11-26-19(20)21)12-9-16(23-2)18(25-4)17(10-12)24-3/h5-11H,1-4H3
InChI_3D	1S/C19H19NO6/c1-22-14-7-5-13(6-8-14)20-15(11-26-19(20)21)12-9-16(23-2)18(25-4)17(10-12)24-3/h5-11H,1-4H3
AuxInfo	1/0/N:16,17,18,19,1,2,3,4,5,6,13,7,8,9,14,10,11,12,15,20,21,23,24,25,26,22/E:(2,3)(5,6)(7,8)(9,10)(16,17)(23,24)/rA:45nCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s3d4;s5;d6;d10s11;;s7d13;;;;;;s8s14s15;d15;s13s15;s9s16;s10s17;s11s18;s12s19;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:3.0228,-1.3107,0;1.618,-2.3289,0;3.6127,-2.1246,0;2.2079,-3.1428,0;-1.583,-.6995,0;-.1807,-1.7212,0;-.5889,-.8082,0;2.0284,-1.417,0;3.2082,-3.0448,0;-2.1749,-1.5119,0;-.7726,-2.5336,0;-1.7727,-2.4331,0;-.3065,.9519,0;;1.3131,.9519,0;4.7897,-3.7511,0;-3.5718,-.4879,0;-.6447,-4.9411,0;-3.3559,-3.1355,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;3.7951,-3.8544,0;-3.1689,-1.4032,0;-.0582,-4.1312,0;-2.3616,-3.2414,0;3.226,-.8538,0;1.1206,-2.3799,0;4.1098,-2.0714,0;2.0026,-3.5987,0;-1.7851,-.2422,0;.3166,-1.7734,0;-.7821,1.1062,0;4.738,-3.2537,0;5.287,-3.6994,0;4.8414,-4.2484,0;-4.0294,-.6893,0;-3.1141,-.2865,0;-3.7732,-.0302,0;-.2397,-5.2344,0;-1.0497,-4.6479,0;-.9379,-5.3461,0;-3.303,-2.6383,0;-3.4089,-3.6327,0;-3.8531,-3.0826,0;
Duplicates	CHEMBL104573
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104573.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104573.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104573.sdf