CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181774 (97189)

Formula C₂₀H₂₀O₈

MW 388.37

InChIKey WGLRJONCGNNMKL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 2.7163

PSA 101.27

MR 100.506

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.36928

PM7_Total_Energy_ev -5086.24139

PM7_Electronic_Energy_ev -40435.61865

PM7_Dipole_Debye 2.92825

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.858

PM7_LUMO_Energy_ev -0.539

PM7_COSMO_Area_square_ang 391.61

PM7_COSMO_Volue_cubic_ang 449.63

PM7_Electron_Affinity_ev 0.539

PM7_Ionization_Energy_ev 8.858

PM7_Energy_Gap_ev 8.319

PM7_Global_Hardness_ev 4.1595

PM7_Global_Softness_ev 0.24041351123933166

PM7_Chemical_Potential_ev -4.6985

PM7_Electronigativity_ev 4.6985

PM7_Back_Donation_Energy_ev -1.039875

PM7_Electrophilicity_ev 2.653672586849381

OPENEYE_Name methyl 3,5-dimethoxy-2-[5-methoxy-4-oxo-6-[(~{E})-prop-1-enyl]pyran-3-carbonyl]benzoate

SMILES c1c(c(c(cc1OC)OC)C(=O)c2coc(c(c2=O)OC)C=CC)C(=O)OC

Canonical_SMILES C/C=C/c1occ(c(=O)c1OC)C(=O)c1c(OC)cc(cc1C(=O)OC)OC

InChI 1/C20H20O8/c1-6-7-14-19(26-4)18(22)13(10-28-14)17(21)16-12(20(23)27-5)8-11(24-2)9-15(16)25-3/h6-10H,1-5H3

InChI_3D 1S/C20H20O8/c1-6-7-14-19(26-4)18(22)13(10-28-14)17(21)16-12(20(23)27-5)8-11(24-2)9-15(16)25-3/h6-10H,1-5H3/b7-6+

AuxInfo 1/0/N:16,17,18,19,20,13,12,1,2,7,5,3,8,10,6,4,14,11,9,15,22,21,23,25,26,27,28,24/rA:48nCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;s1d2;s2d4;;d7;;d9;s8s9;s10;w12;s4s8;s3;s13;;;;;d11;d14;d15;s7s10;s5s17;s6s18;s9s19;s15s20;s1;s2;s7;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:-2.6012,-2.5051,0;-.8661,-2.5076,0;-2.6026,-1.5051,0;-1.7313,-1.0038,0;-1.7374,-3.0089,0;-.8587,-1.5025,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;;1.735,2.0001,0;1.7379,3.0001,0;-1.7328,-.0038,0;-4.1181,-.63,0;.8734,3.5027,0;-.8758,-4.5115,0;.8734,-1.5051,0;3.2485,.119,0;-4.9842,-2.1299,0;0,-1,0;-2.5995,.495,0;-4.1181,.37,0;0,2.0104,0;-1.7403,-4.0089,0;.0081,-1.0038,0;2.3818,-.3797,0;-4.9842,-1.1299,0;-3.0346,-2.7544,0;-.4342,-2.7595,0;-1.3012,1.7514,0;2.1673,1.7489,0;2.1717,3.2489,0;1.1247,3.935,0;.6221,3.0704,0;.4411,3.754,0;-.6245,-4.0792,0;-1.1271,-4.9437,0;-.4435,-4.7627,0;.6227,-1.9377,0;1.124,-1.0725,0;1.306,-1.7557,0;3.4979,-.3143,0;2.9992,.5524,0;3.6819,.3684,0;-5.4842,-2.1299,0;-4.4842,-2.13,0;-4.9843,-2.6299,0;

Duplicates ChEBI181774

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181774.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181774.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181774.sdf

Formula	C₂₀H₂₀O₈
MW	388.37
InChIKey	WGLRJONCGNNMKL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	2.7163
PSA	101.27
MR	100.506
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.36928
PM7_Total_Energy_ev	-5086.24139
PM7_Electronic_Energy_ev	-40435.61865
PM7_Dipole_Debye	2.92825
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.858
PM7_LUMO_Energy_ev	-0.539
PM7_COSMO_Area_square_ang	391.61
PM7_COSMO_Volue_cubic_ang	449.63
PM7_Electron_Affinity_ev	0.539
PM7_Ionization_Energy_ev	8.858
PM7_Energy_Gap_ev	8.319
PM7_Global_Hardness_ev	4.1595
PM7_Global_Softness_ev	0.24041351123933166
PM7_Chemical_Potential_ev	-4.6985
PM7_Electronigativity_ev	4.6985
PM7_Back_Donation_Energy_ev	-1.039875
PM7_Electrophilicity_ev	2.653672586849381
OPENEYE_Name	methyl 3,5-dimethoxy-2-[5-methoxy-4-oxo-6-[(~{E})-prop-1-enyl]pyran-3-carbonyl]benzoate
SMILES	c1c(c(c(cc1OC)OC)C(=O)c2coc(c(c2=O)OC)C=CC)C(=O)OC
Canonical_SMILES	C/C=C/c1occ(c(=O)c1OC)C(=O)c1c(OC)cc(cc1C(=O)OC)OC
InChI	1/C20H20O8/c1-6-7-14-19(26-4)18(22)13(10-28-14)17(21)16-12(20(23)27-5)8-11(24-2)9-15(16)25-3/h6-10H,1-5H3
InChI_3D	1S/C20H20O8/c1-6-7-14-19(26-4)18(22)13(10-28-14)17(21)16-12(20(23)27-5)8-11(24-2)9-15(16)25-3/h6-10H,1-5H3/b7-6+
AuxInfo	1/0/N:16,17,18,19,20,13,12,1,2,7,5,3,8,10,6,4,14,11,9,15,22,21,23,25,26,27,28,24/rA:48nCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;s1d2;s2d4;;d7;;d9;s8s9;s10;w12;s4s8;s3;s13;;;;;d11;d14;d15;s7s10;s5s17;s6s18;s9s19;s15s20;s1;s2;s7;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:-2.6012,-2.5051,0;-.8661,-2.5076,0;-2.6026,-1.5051,0;-1.7313,-1.0038,0;-1.7374,-3.0089,0;-.8587,-1.5025,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;;1.735,2.0001,0;1.7379,3.0001,0;-1.7328,-.0038,0;-4.1181,-.63,0;.8734,3.5027,0;-.8758,-4.5115,0;.8734,-1.5051,0;3.2485,.119,0;-4.9842,-2.1299,0;0,-1,0;-2.5995,.495,0;-4.1181,.37,0;0,2.0104,0;-1.7403,-4.0089,0;.0081,-1.0038,0;2.3818,-.3797,0;-4.9842,-1.1299,0;-3.0346,-2.7544,0;-.4342,-2.7595,0;-1.3012,1.7514,0;2.1673,1.7489,0;2.1717,3.2489,0;1.1247,3.935,0;.6221,3.0704,0;.4411,3.754,0;-.6245,-4.0792,0;-1.1271,-4.9437,0;-.4435,-4.7627,0;.6227,-1.9377,0;1.124,-1.0725,0;1.306,-1.7557,0;3.4979,-.3143,0;2.9992,.5524,0;3.6819,.3684,0;-5.4842,-2.1299,0;-4.4842,-2.13,0;-4.9843,-2.6299,0;
Duplicates	ChEBI181774
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181774.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181774.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181774.sdf