CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182224_s0 (97436)

Formula C₁₆H₂₂O₁₀

MW 374.34

InChIKey QRWNMJBTANFMHA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.42

logP -1.3309

PSA 144.14

MR 84.8507

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -371.20031

PM7_Total_Energy_ev -5213.61378

PM7_Electronic_Energy_ev -39203.57992

PM7_Dipole_Debye 4.02861

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.337

PM7_LUMO_Energy_ev -0.956

PM7_COSMO_Area_square_ang 371.66

PM7_COSMO_Volue_cubic_ang 413.78

PM7_Electron_Affinity_ev 0.956

PM7_Ionization_Energy_ev 9.337

PM7_Energy_Gap_ev 8.381

PM7_Global_Hardness_ev 4.1905

PM7_Global_Softness_ev 0.23863500775563776

PM7_Chemical_Potential_ev -5.1465

PM7_Electronigativity_ev 5.1465

PM7_Back_Donation_Energy_ev -1.047625

PM7_Electrophilicity_ev 3.1602985622240785

OPENEYE_Name [(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] 3,4,5-trimethoxybenzoate

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

Canonical_SMILES OC[C@H]1O[C@@H](OC(=O)c2cc(OC)c(c(c2)OC)OC)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C16H22O10/c1-22-8-4-7(5-9(23-2)14(8)24-3)15(21)26-16-13(20)12(19)11(18)10(6-17)25-16/h4-5,10-13,16-20H,6H2,1-3H3

InChI_3D 1S/C16H22O10/c1-22-8-4-7(5-9(23-2)14(8)24-3)15(21)26-16-13(20)12(19)11(18)10(6-17)25-16/h4-5,10-13,16-20H,6H2,1-3H3/t10-,11-,12+,13+,16+/m1/s1

AuxInfo 1/0/N:13,14,15,1,2,16,3,4,5,11,9,8,10,6,7,12,22,20,19,21,17,23,24,25,18,26/E:(1,2)(4,5)(8,9)(22,23)/rA:48cCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;s8;s8;s9;s10;;;;s11;d7;s11s12;s8;s9;s10;s16;s4s13;s5s14;s6s15;s7s12;s1;s2;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s19;s20;s21;s22;/rC:4.8612,2.5513,0;4.5565,.8432,0;4.2191,1.7846,0;5.8507,2.3748,0;5.5461,.6667,0;6.1982,1.4316,0;3.2346,1.9602,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.1498,4.0808,0;6.8674,-.4531,0;7.827,2.0208,0;-1.4725,3.1448,0;2.8944,2.9006,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;6.4928,3.1415,0;5.8835,-.2746,0;7.1827,1.256,0;2.5903,1.1954,0;4.6904,3.0212,0;4.2338,.4613,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.0404,1.9719,0;5.6802,3.9094,0;6.6195,4.2523,0;5.9784,4.5505,0;6.9567,.0389,0;6.7782,-.9451,0;7.3594,-.5423,0;7.4446,2.343,0;8.2094,1.6987,0;8.1491,2.4032,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;

Duplicates ChEBI182224_s0;ChEBI183732

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182224_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182224_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182224_s0.sdf

Formula	C₁₆H₂₂O₁₀
MW	374.34
InChIKey	QRWNMJBTANFMHA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.42
logP	-1.3309
PSA	144.14
MR	84.8507
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-371.20031
PM7_Total_Energy_ev	-5213.61378
PM7_Electronic_Energy_ev	-39203.57992
PM7_Dipole_Debye	4.02861
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.337
PM7_LUMO_Energy_ev	-0.956
PM7_COSMO_Area_square_ang	371.66
PM7_COSMO_Volue_cubic_ang	413.78
PM7_Electron_Affinity_ev	0.956
PM7_Ionization_Energy_ev	9.337
PM7_Energy_Gap_ev	8.381
PM7_Global_Hardness_ev	4.1905
PM7_Global_Softness_ev	0.23863500775563776
PM7_Chemical_Potential_ev	-5.1465
PM7_Electronigativity_ev	5.1465
PM7_Back_Donation_Energy_ev	-1.047625
PM7_Electrophilicity_ev	3.1602985622240785
OPENEYE_Name	[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] 3,4,5-trimethoxybenzoate
SMILES	c1c(cc(c(c1OC)OC)OC)C(=O)OC2C(C(C(C(O2)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](OC(=O)c2cc(OC)c(c(c2)OC)OC)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C16H22O10/c1-22-8-4-7(5-9(23-2)14(8)24-3)15(21)26-16-13(20)12(19)11(18)10(6-17)25-16/h4-5,10-13,16-20H,6H2,1-3H3
InChI_3D	1S/C16H22O10/c1-22-8-4-7(5-9(23-2)14(8)24-3)15(21)26-16-13(20)12(19)11(18)10(6-17)25-16/h4-5,10-13,16-20H,6H2,1-3H3/t10-,11-,12+,13+,16+/m1/s1
AuxInfo	1/0/N:13,14,15,1,2,16,3,4,5,11,9,8,10,6,7,12,22,20,19,21,17,23,24,25,18,26/E:(1,2)(4,5)(8,9)(22,23)/rA:48cCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;s8;s8;s9;s10;;;;s11;d7;s11s12;s8;s9;s10;s16;s4s13;s5s14;s6s15;s7s12;s1;s2;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s19;s20;s21;s22;/rC:4.8612,2.5513,0;4.5565,.8432,0;4.2191,1.7846,0;5.8507,2.3748,0;5.5461,.6667,0;6.1982,1.4316,0;3.2346,1.9602,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.1498,4.0808,0;6.8674,-.4531,0;7.827,2.0208,0;-1.4725,3.1448,0;2.8944,2.9006,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;6.4928,3.1415,0;5.8835,-.2746,0;7.1827,1.256,0;2.5903,1.1954,0;4.6904,3.0212,0;4.2338,.4613,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.0404,1.9719,0;5.6802,3.9094,0;6.6195,4.2523,0;5.9784,4.5505,0;6.9567,.0389,0;6.7782,-.9451,0;7.3594,-.5423,0;7.4446,2.343,0;8.2094,1.6987,0;8.1491,2.4032,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;
Duplicates	ChEBI182224_s0;ChEBI183732
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182224_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182224_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182224_s0.sdf