CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181981_s0 (97300)

Formula C₁₇H₂₀O₈

MW 352.34

InChIKey TWSUSRQZTZUYSD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.52

logP 1.7782

PSA 115.43

MR 88.759

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -301.39455

PM7_Total_Energy_ev -4719.81507

PM7_Electronic_Energy_ev -36937.39855

PM7_Dipole_Debye 4.07253

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.073

PM7_LUMO_Energy_ev -0.644

PM7_COSMO_Area_square_ang 333.81

PM7_COSMO_Volue_cubic_ang 400.54

PM7_Electron_Affinity_ev 0.644

PM7_Ionization_Energy_ev 9.073

PM7_Energy_Gap_ev 8.429

PM7_Global_Hardness_ev 4.2145

PM7_Global_Softness_ev 0.23727607070826906

PM7_Chemical_Potential_ev -4.8585

PM7_Electronigativity_ev 4.8585

PM7_Back_Donation_Energy_ev -1.053625

PM7_Electrophilicity_ev 2.8004534642306322

OPENEYE_Name methyl (2~{R},4~{S})-4-(6,8-dihydroxy-3-methyl-1-oxo-isochromen-7-yl)-2,4-dimethoxy-butanoate

SMILES c1c2c(c(c(c1O)C(CC(C(=O)OC)OC)OC)O)c(=O)oc(c2)C

Canonical_SMILES COC(=O)[C@@H](C[C@@H](c1c(O)cc2c(c1O)c(=O)oc(c2)C)OC)OC

InChI 1/C17H20O8/c1-8-5-9-6-10(18)14(15(19)13(9)17(21)25-8)11(22-2)7-12(23-3)16(20)24-4/h5-6,11-12,18-19H,7H2,1-4H3

InChI_3D 1S/C17H20O8/c1-8-5-9-6-10(18)14(15(19)13(9)17(21)25-8)11(22-2)7-12(23-3)16(20)24-4/h5-6,11-12,18-19H,7H2,1-4H3/t11-,12+/m0/s1

AuxInfo 1/0/N:11,13,14,12,7,1,15,9,2,5,16,17,3,4,6,10,8,21,22,19,18,24,25,23,20/rA:45cCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;s2;s3;d7;;s9;;;;;s4s15;s10s15;d8;d10;s8s9;s5;s6;s10s12;s13s16;s14s17;s1;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;s21;s22;/rC:.868,-.4978,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;;.868,1.5138,0;2.6026,-.5032,0;2.6052,1.5109,0;3.4761,-.0036,0;-3.4701,2.9953,0;4.3408,-.5059,0;-2.6086,4.4979,0;-1.8623,-.2319,0;-3.5974,.7629,0;-1.735,2.0005,0;-.8675,1.5031,0;-2.6026,2.4979,0;2.6051,2.5109,0;-4.3346,2.4927,0;3.4774,1.0034,0;-.8653,-.5013,0;.8676,2.5138,0;-3.4731,3.9953,0;-1.3649,.6356,0;-3.1,1.6304,0;.8677,-.9978,0;2.6012,-1.0032,0;4.5919,-.0736,0;4.0896,-.9383,0;4.7731,-.7571,0;-2.8598,4.9302,0;-2.3573,4.0656,0;-2.1763,4.7492,0;-1.4286,-.4806,0;-2.2961,.0168,0;-2.111,-.6657,0;-4.0311,1.0116,0;-3.1636,.5142,0;-3.8461,.3291,0;-1.4863,2.4343,0;-1.9837,1.5667,0;-.6188,1.9369,0;-2.3539,2.9317,0;-.8646,-1.0013,0;.4345,2.7636,0;

Duplicates ChEBI181981_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181981_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181981_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181981_s0.sdf

Formula	C₁₇H₂₀O₈
MW	352.34
InChIKey	TWSUSRQZTZUYSD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.52
logP	1.7782
PSA	115.43
MR	88.759
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-301.39455
PM7_Total_Energy_ev	-4719.81507
PM7_Electronic_Energy_ev	-36937.39855
PM7_Dipole_Debye	4.07253
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.073
PM7_LUMO_Energy_ev	-0.644
PM7_COSMO_Area_square_ang	333.81
PM7_COSMO_Volue_cubic_ang	400.54
PM7_Electron_Affinity_ev	0.644
PM7_Ionization_Energy_ev	9.073
PM7_Energy_Gap_ev	8.429
PM7_Global_Hardness_ev	4.2145
PM7_Global_Softness_ev	0.23727607070826906
PM7_Chemical_Potential_ev	-4.8585
PM7_Electronigativity_ev	4.8585
PM7_Back_Donation_Energy_ev	-1.053625
PM7_Electrophilicity_ev	2.8004534642306322
OPENEYE_Name	methyl (2~{R},4~{S})-4-(6,8-dihydroxy-3-methyl-1-oxo-isochromen-7-yl)-2,4-dimethoxy-butanoate
SMILES	c1c2c(c(c(c1O)C(CC(C(=O)OC)OC)OC)O)c(=O)oc(c2)C
Canonical_SMILES	COC(=O)[C@@H](C[C@@H](c1c(O)cc2c(c1O)c(=O)oc(c2)C)OC)OC
InChI	1/C17H20O8/c1-8-5-9-6-10(18)14(15(19)13(9)17(21)25-8)11(22-2)7-12(23-3)16(20)24-4/h5-6,11-12,18-19H,7H2,1-4H3
InChI_3D	1S/C17H20O8/c1-8-5-9-6-10(18)14(15(19)13(9)17(21)25-8)11(22-2)7-12(23-3)16(20)24-4/h5-6,11-12,18-19H,7H2,1-4H3/t11-,12+/m0/s1
AuxInfo	1/0/N:11,13,14,12,7,1,15,9,2,5,16,17,3,4,6,10,8,21,22,19,18,24,25,23,20/rA:45cCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;s2;s3;d7;;s9;;;;;s4s15;s10s15;d8;d10;s8s9;s5;s6;s10s12;s13s16;s14s17;s1;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;s21;s22;/rC:.868,-.4978,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;;.868,1.5138,0;2.6026,-.5032,0;2.6052,1.5109,0;3.4761,-.0036,0;-3.4701,2.9953,0;4.3408,-.5059,0;-2.6086,4.4979,0;-1.8623,-.2319,0;-3.5974,.7629,0;-1.735,2.0005,0;-.8675,1.5031,0;-2.6026,2.4979,0;2.6051,2.5109,0;-4.3346,2.4927,0;3.4774,1.0034,0;-.8653,-.5013,0;.8676,2.5138,0;-3.4731,3.9953,0;-1.3649,.6356,0;-3.1,1.6304,0;.8677,-.9978,0;2.6012,-1.0032,0;4.5919,-.0736,0;4.0896,-.9383,0;4.7731,-.7571,0;-2.8598,4.9302,0;-2.3573,4.0656,0;-2.1763,4.7492,0;-1.4286,-.4806,0;-2.2961,.0168,0;-2.111,-.6657,0;-4.0311,1.0116,0;-3.1636,.5142,0;-3.8461,.3291,0;-1.4863,2.4343,0;-1.9837,1.5667,0;-.6188,1.9369,0;-2.3539,2.9317,0;-.8646,-1.0013,0;.4345,2.7636,0;
Duplicates	ChEBI181981_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181981_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181981_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181981_s0.sdf