CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101859 (1997)

Formula C₁₉H₁₉NO₇

MW 373.36

InChIKey KWYRQMYACXXRMI-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 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.35

logP 2.8375

PSA 92.29

MR 97.732

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.82173

PM7_Total_Energy_ev -4840.68814

PM7_Electronic_Energy_ev -38060.2221

PM7_Dipole_Debye 5.28555

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.71

PM7_LUMO_Energy_ev -0.659

PM7_COSMO_Area_square_ang 360.43

PM7_COSMO_Volue_cubic_ang 421.26

PM7_Electron_Affinity_ev 0.659

PM7_Ionization_Energy_ev 8.71

PM7_Energy_Gap_ev 8.051

PM7_Global_Hardness_ev 4.0255

PM7_Global_Softness_ev 0.24841634579555336

PM7_Chemical_Potential_ev -4.6845

PM7_Electronigativity_ev 4.6845

PM7_Back_Donation_Energy_ev -1.006375

PM7_Electrophilicity_ev 2.7256912495342194

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

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

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

InChI 1/C19H19NO7/c1-23-15-6-5-11(7-14(15)21)13-10-27-19(22)20(13)12-8-16(24-2)18(26-4)17(9-12)25-3/h5-10,21H,1-4H3

InChI_3D 1S/C19H19NO7/c1-23-15-6-5-11(7-14(15)21)13-10-27-19(22)20(13)12-8-16(24-2)18(26-4)17(9-12)25-3/h5-10,21H,1-4H3

AuxInfo 1/0/N:16,17,18,19,1,2,3,4,5,13,6,7,14,9,8,10,11,12,15,20,23,21,24,25,26,27,22/E:(2,3)(8,9)(16,17)(24,25)/rA:46nCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s2;s3d8;s4;d5;d10s11;;s6d13;;;;;;s7s14s15;d15;s13s15;s9;s8s16;s10s17;s11s18;s12s19;s1;s2;s3;s4;s5;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s23;/rC:-.6263,-2.3291,0;-1.2116,-3.1399,0;-2.0302,-1.3095,0;2.5826,-.7034,0;1.1778,-1.7216,0;-1.0305,-1.4144,0;1.5883,-.8097,0;-2.2114,-3.035,0;-2.6257,-2.1192,0;3.1725,-1.5173,0;1.7677,-2.5355,0;2.7681,-2.4375,0;-.3065,.9519,0;;1.3131,.9519,0;-4.2305,-4.3524,0;4.572,-.4967,0;1.9417,-4.2588,0;4.3496,-3.1438,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;-3.6202,-2.0148,0;-3.2356,-4.4539,0;4.1669,-1.411,0;1.3573,-3.4474,0;3.3549,-3.2472,0;-.129,-2.3813,0;-1.0076,-3.5964,0;-2.2323,-.8521,0;2.7859,-.2466,0;.6804,-1.7726,0;-.7821,1.1062,0;-4.1797,-3.855,0;-4.2812,-4.8499,0;-4.7279,-4.3017,0;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;-3.8237,-1.5581,0;

Duplicates CHEMBL101859

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101859.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101859.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101859.sdf

Formula	C₁₉H₁₉NO₇
MW	373.36
InChIKey	KWYRQMYACXXRMI-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	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.35
logP	2.8375
PSA	92.29
MR	97.732
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.82173
PM7_Total_Energy_ev	-4840.68814
PM7_Electronic_Energy_ev	-38060.2221
PM7_Dipole_Debye	5.28555
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.71
PM7_LUMO_Energy_ev	-0.659
PM7_COSMO_Area_square_ang	360.43
PM7_COSMO_Volue_cubic_ang	421.26
PM7_Electron_Affinity_ev	0.659
PM7_Ionization_Energy_ev	8.71
PM7_Energy_Gap_ev	8.051
PM7_Global_Hardness_ev	4.0255
PM7_Global_Softness_ev	0.24841634579555336
PM7_Chemical_Potential_ev	-4.6845
PM7_Electronigativity_ev	4.6845
PM7_Back_Donation_Energy_ev	-1.006375
PM7_Electrophilicity_ev	2.7256912495342194
OPENEYE_Name	4-(3-hydroxy-4-methoxy-phenyl)-3-(3,4,5-trimethoxyphenyl)oxazol-2-one
SMILES	c1cc(c(cc1c2coc(=O)n2c3cc(c(c(c3)OC)OC)OC)O)OC
Canonical_SMILES	COc1cc(cc(c1OC)OC)n1c(=O)occ1c1ccc(c(c1)O)OC
InChI	1/C19H19NO7/c1-23-15-6-5-11(7-14(15)21)13-10-27-19(22)20(13)12-8-16(24-2)18(26-4)17(9-12)25-3/h5-10,21H,1-4H3
InChI_3D	1S/C19H19NO7/c1-23-15-6-5-11(7-14(15)21)13-10-27-19(22)20(13)12-8-16(24-2)18(26-4)17(9-12)25-3/h5-10,21H,1-4H3
AuxInfo	1/0/N:16,17,18,19,1,2,3,4,5,13,6,7,14,9,8,10,11,12,15,20,23,21,24,25,26,27,22/E:(2,3)(8,9)(16,17)(24,25)/rA:46nCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s2;s3d8;s4;d5;d10s11;;s6d13;;;;;;s7s14s15;d15;s13s15;s9;s8s16;s10s17;s11s18;s12s19;s1;s2;s3;s4;s5;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s23;/rC:-.6263,-2.3291,0;-1.2116,-3.1399,0;-2.0302,-1.3095,0;2.5826,-.7034,0;1.1778,-1.7216,0;-1.0305,-1.4144,0;1.5883,-.8097,0;-2.2114,-3.035,0;-2.6257,-2.1192,0;3.1725,-1.5173,0;1.7677,-2.5355,0;2.7681,-2.4375,0;-.3065,.9519,0;;1.3131,.9519,0;-4.2305,-4.3524,0;4.572,-.4967,0;1.9417,-4.2588,0;4.3496,-3.1438,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;-3.6202,-2.0148,0;-3.2356,-4.4539,0;4.1669,-1.411,0;1.3573,-3.4474,0;3.3549,-3.2472,0;-.129,-2.3813,0;-1.0076,-3.5964,0;-2.2323,-.8521,0;2.7859,-.2466,0;.6804,-1.7726,0;-.7821,1.1062,0;-4.1797,-3.855,0;-4.2812,-4.8499,0;-4.7279,-4.3017,0;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;-3.8237,-1.5581,0;
Duplicates	CHEMBL101859
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101859.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101859.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101859.sdf