CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181538 (97060)

Formula C₁₆H₂₂O₉

MW 358.34

InChIKey DNTCXDVSHGJREC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.41

logP -0.3033

PSA 123.91

MR 83.6889

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -346.20776

PM7_Total_Energy_ev -4918.96612

PM7_Electronic_Energy_ev -37965.68319

PM7_Dipole_Debye 3.86393

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.427

PM7_LUMO_Energy_ev -1.009

PM7_COSMO_Area_square_ang 347.84

PM7_COSMO_Volue_cubic_ang 406.59

PM7_Electron_Affinity_ev 1.009

PM7_Ionization_Energy_ev 9.427

PM7_Energy_Gap_ev 8.418

PM7_Global_Hardness_ev 4.209

PM7_Global_Softness_ev 0.23758612497030174

PM7_Chemical_Potential_ev -5.218

PM7_Electronigativity_ev 5.218

PM7_Back_Donation_Energy_ev -1.05225

PM7_Electrophilicity_ev 3.234440959847945

OPENEYE_Name methyl 3,5-dimethoxy-4-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-benzoate

SMILES c1c(cc(c(c1OC)OC2C(C(C(C(O2)C)O)O)O)OC)C(=O)OC

Canonical_SMILES COC(=O)c1cc(OC)c(c(c1)OC)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O

InChI 1/C16H22O9/c1-7-11(17)12(18)13(19)16(24-7)25-14-9(21-2)5-8(15(20)23-4)6-10(14)22-3/h5-7,11-13,16-19H,1-4H3

InChI_3D 1S/C16H22O9/c1-7-11(17)12(18)13(19)16(24-7)25-14-9(21-2)5-8(15(20)23-4)6-10(14)22-3/h5-7,11-13,16-19H,1-4H3/t7-,11-,12+,13+,16-/m0/s1

AuxInfo 1/0/N:13,14,15,16,1,2,11,3,4,5,9,8,10,6,7,12,20,19,21,17,23,24,25,18,22/E:(2,3)(5,6)(9,10)(21,22)/rA:47cCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;s8;s8;s9;s10;s11;;;;d7;s11s12;s8;s9;s10;s6s12;s4s14;s5s15;s7s16;s1;s2;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s19;s20;s21;/rC:3.8369,2.0128,0;3.5424,3.7226,0;4.1799,2.9521,0;2.8463,1.8421,0;2.5517,3.5519,0;2.1987,2.6108,0;5.9045,3.2492,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;3.1454,.1361,0;2.2627,5.2597,0;5.6105,4.9561,0;6.5443,2.4807,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.2077,-.4429,0;1.2132,2.441,0;2.5034,.9027,0;1.9143,4.3224,0;6.2502,4.1876,0;4.1574,1.6289,0;3.7159,4.1915,0;-.321,-.3833,0;-1.36,.5838,0;1.36,.5838,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;3.5287,.4571,0;2.7621,-.1849,0;3.4664,-.2473,0;2.7314,5.0854,0;1.7941,5.4339,0;2.437,5.7283,0;5.9947,5.276,0;5.2262,4.6362,0;5.2906,5.3404,0;.9521,-1.8113,0;-1.9551,-1.2359,0;1.6999,-.5306,0;

Duplicates ChEBI181538

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181538.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181538.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181538.sdf

Formula	C₁₆H₂₂O₉
MW	358.34
InChIKey	DNTCXDVSHGJREC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.41
logP	-0.3033
PSA	123.91
MR	83.6889
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-346.20776
PM7_Total_Energy_ev	-4918.96612
PM7_Electronic_Energy_ev	-37965.68319
PM7_Dipole_Debye	3.86393
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.427
PM7_LUMO_Energy_ev	-1.009
PM7_COSMO_Area_square_ang	347.84
PM7_COSMO_Volue_cubic_ang	406.59
PM7_Electron_Affinity_ev	1.009
PM7_Ionization_Energy_ev	9.427
PM7_Energy_Gap_ev	8.418
PM7_Global_Hardness_ev	4.209
PM7_Global_Softness_ev	0.23758612497030174
PM7_Chemical_Potential_ev	-5.218
PM7_Electronigativity_ev	5.218
PM7_Back_Donation_Energy_ev	-1.05225
PM7_Electrophilicity_ev	3.234440959847945
OPENEYE_Name	methyl 3,5-dimethoxy-4-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-benzoate
SMILES	c1c(cc(c(c1OC)OC2C(C(C(C(O2)C)O)O)O)OC)C(=O)OC
Canonical_SMILES	COC(=O)c1cc(OC)c(c(c1)OC)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
InChI	1/C16H22O9/c1-7-11(17)12(18)13(19)16(24-7)25-14-9(21-2)5-8(15(20)23-4)6-10(14)22-3/h5-7,11-13,16-19H,1-4H3
InChI_3D	1S/C16H22O9/c1-7-11(17)12(18)13(19)16(24-7)25-14-9(21-2)5-8(15(20)23-4)6-10(14)22-3/h5-7,11-13,16-19H,1-4H3/t7-,11-,12+,13+,16-/m0/s1
AuxInfo	1/0/N:13,14,15,16,1,2,11,3,4,5,9,8,10,6,7,12,20,19,21,17,23,24,25,18,22/E:(2,3)(5,6)(9,10)(21,22)/rA:47cCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;s8;s8;s9;s10;s11;;;;d7;s11s12;s8;s9;s10;s6s12;s4s14;s5s15;s7s16;s1;s2;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s19;s20;s21;/rC:3.8369,2.0128,0;3.5424,3.7226,0;4.1799,2.9521,0;2.8463,1.8421,0;2.5517,3.5519,0;2.1987,2.6108,0;5.9045,3.2492,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;3.1454,.1361,0;2.2627,5.2597,0;5.6105,4.9561,0;6.5443,2.4807,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.2077,-.4429,0;1.2132,2.441,0;2.5034,.9027,0;1.9143,4.3224,0;6.2502,4.1876,0;4.1574,1.6289,0;3.7159,4.1915,0;-.321,-.3833,0;-1.36,.5838,0;1.36,.5838,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;3.5287,.4571,0;2.7621,-.1849,0;3.4664,-.2473,0;2.7314,5.0854,0;1.7941,5.4339,0;2.437,5.7283,0;5.9947,5.276,0;5.2262,4.6362,0;5.2906,5.3404,0;.9521,-1.8113,0;-1.9551,-1.2359,0;1.6999,-.5306,0;
Duplicates	ChEBI181538
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181538.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181538.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181538.sdf