CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106389 (6724)

Formula C₁₉H₂₀N₂O₆

MW 372.38

InChIKey GYMYLXGYLHGXDH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 3.2953

PSA 98.08

MR 100.113

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.46365

PM7_Total_Energy_ev -4745.30866

PM7_Electronic_Energy_ev -37970.35662

PM7_Dipole_Debye 7.44748

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.481

PM7_LUMO_Energy_ev -0.453

PM7_COSMO_Area_square_ang 362.28

PM7_COSMO_Volue_cubic_ang 429.08

PM7_Electron_Affinity_ev 0.453

PM7_Ionization_Energy_ev 8.481

PM7_Energy_Gap_ev 8.028

PM7_Global_Hardness_ev 4.014

PM7_Global_Softness_ev 0.2491280518186348

PM7_Chemical_Potential_ev -4.467

PM7_Electronigativity_ev 4.467

PM7_Back_Donation_Energy_ev -1.0035

PM7_Electrophilicity_ev 2.485561659192825

OPENEYE_Name 4-(3-amino-4-methoxy-phenyl)-3-(3,4,5-trimethoxyphenyl)oxazol-2-one

SMILES c1cc(c(cc1c2coc(=O)n2c3cc(c(c(c3)OC)OC)OC)N)OC

Canonical_SMILES COc1cc(cc(c1OC)OC)n1c(=O)occ1c1ccc(c(c1)N)OC

InChI 1/C19H20N2O6/c1-23-15-6-5-11(7-13(15)20)14-10-27-19(22)21(14)12-8-16(24-2)18(26-4)17(9-12)25-3/h5-10H,20H2,1-4H3

InChI_3D 1S/C19H20N2O6/c1-23-15-6-5-11(7-13(15)20)14-10-27-19(22)21(14)12-8-16(24-2)18(26-4)17(9-12)25-3/h5-10H,20H2,1-4H3

AuxInfo 1/0/N:16,17,18,19,1,2,3,4,5,13,6,7,8,14,9,10,11,12,15,21,20,22,24,25,26,27,23/E:(2,3)(8,9)(16,17)(24,25)/rA:47nCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s3;s2d8;s4;d5;d10s11;;s6d13;;;;;;s7s14s15;s8;d15;s13s15;s9s16;s10s17;s11s18;s12s19;s1;s2;s3;s4;s5;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s21;/rC:-2.0246,-1.3057,0;-2.6165,-2.1181,0;-.6223,-2.3273,0;2.5826,-.7034,0;1.1778,-1.7216,0;-1.0305,-1.4144,0;1.5883,-.8097,0;-1.2142,-3.1398,0;-2.2143,-3.0393,0;3.1725,-1.5173,0;1.7677,-2.5355,0;2.7681,-2.4375,0;-.3065,.9519,0;;1.3131,.9519,0;-3.7976,-3.7417,0;4.572,-.4967,0;1.9417,-4.2588,0;4.3496,-3.1438,0;1.0014,0,0;-.806,-4.0527,0;2.2646,1.2597,0;.5007,1.5426,0;-2.8032,-3.8475,0;4.1669,-1.411,0;1.3573,-3.4474,0;3.3549,-3.2472,0;-2.2267,-.8483,0;-3.1136,-2.0637,0;-.125,-2.3795,0;2.7859,-.2466,0;.6804,-1.7726,0;-.7821,1.1062,0;-3.8505,-4.2389,0;-3.7447,-3.2445,0;-4.2948,-3.6888,0;5.0291,-.6992,0;4.1148,-.2942,0;4.7745,-.0396,0;2.3474,-3.9666,0;1.536,-4.551,0;2.234,-4.6645,0;4.2979,-2.6465,0;4.4013,-3.6411,0;4.8469,-3.0921,0;-1.0993,-4.4577,0;-.3087,-4.1041,0;

Duplicates CHEMBL106389

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106389.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106389.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106389.sdf

Formula	C₁₉H₂₀N₂O₆
MW	372.38
InChIKey	GYMYLXGYLHGXDH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	3.2953
PSA	98.08
MR	100.113
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.46365
PM7_Total_Energy_ev	-4745.30866
PM7_Electronic_Energy_ev	-37970.35662
PM7_Dipole_Debye	7.44748
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.481
PM7_LUMO_Energy_ev	-0.453
PM7_COSMO_Area_square_ang	362.28
PM7_COSMO_Volue_cubic_ang	429.08
PM7_Electron_Affinity_ev	0.453
PM7_Ionization_Energy_ev	8.481
PM7_Energy_Gap_ev	8.028
PM7_Global_Hardness_ev	4.014
PM7_Global_Softness_ev	0.2491280518186348
PM7_Chemical_Potential_ev	-4.467
PM7_Electronigativity_ev	4.467
PM7_Back_Donation_Energy_ev	-1.0035
PM7_Electrophilicity_ev	2.485561659192825
OPENEYE_Name	4-(3-amino-4-methoxy-phenyl)-3-(3,4,5-trimethoxyphenyl)oxazol-2-one
SMILES	c1cc(c(cc1c2coc(=O)n2c3cc(c(c(c3)OC)OC)OC)N)OC
Canonical_SMILES	COc1cc(cc(c1OC)OC)n1c(=O)occ1c1ccc(c(c1)N)OC
InChI	1/C19H20N2O6/c1-23-15-6-5-11(7-13(15)20)14-10-27-19(22)21(14)12-8-16(24-2)18(26-4)17(9-12)25-3/h5-10H,20H2,1-4H3
InChI_3D	1S/C19H20N2O6/c1-23-15-6-5-11(7-13(15)20)14-10-27-19(22)21(14)12-8-16(24-2)18(26-4)17(9-12)25-3/h5-10H,20H2,1-4H3
AuxInfo	1/0/N:16,17,18,19,1,2,3,4,5,13,6,7,8,14,9,10,11,12,15,21,20,22,24,25,26,27,23/E:(2,3)(8,9)(16,17)(24,25)/rA:47nCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s3;s2d8;s4;d5;d10s11;;s6d13;;;;;;s7s14s15;s8;d15;s13s15;s9s16;s10s17;s11s18;s12s19;s1;s2;s3;s4;s5;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s21;/rC:-2.0246,-1.3057,0;-2.6165,-2.1181,0;-.6223,-2.3273,0;2.5826,-.7034,0;1.1778,-1.7216,0;-1.0305,-1.4144,0;1.5883,-.8097,0;-1.2142,-3.1398,0;-2.2143,-3.0393,0;3.1725,-1.5173,0;1.7677,-2.5355,0;2.7681,-2.4375,0;-.3065,.9519,0;;1.3131,.9519,0;-3.7976,-3.7417,0;4.572,-.4967,0;1.9417,-4.2588,0;4.3496,-3.1438,0;1.0014,0,0;-.806,-4.0527,0;2.2646,1.2597,0;.5007,1.5426,0;-2.8032,-3.8475,0;4.1669,-1.411,0;1.3573,-3.4474,0;3.3549,-3.2472,0;-2.2267,-.8483,0;-3.1136,-2.0637,0;-.125,-2.3795,0;2.7859,-.2466,0;.6804,-1.7726,0;-.7821,1.1062,0;-3.8505,-4.2389,0;-3.7447,-3.2445,0;-4.2948,-3.6888,0;5.0291,-.6992,0;4.1148,-.2942,0;4.7745,-.0396,0;2.3474,-3.9666,0;1.536,-4.551,0;2.234,-4.6645,0;4.2979,-2.6465,0;4.4013,-3.6411,0;4.8469,-3.0921,0;-1.0993,-4.4577,0;-.3087,-4.1041,0;
Duplicates	CHEMBL106389
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106389.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106389.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106389.sdf