CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191559_s0 (105348)

Formula C₂₀H₂₆O₁₂

MW 458.42

InChIKey ZXAPYACNVQHJGD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 12

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -0.96

logP -2.1405

PSA 184.6

MR 104.046

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -448.35268

PM7_Total_Energy_ev -6349.44034

PM7_Electronic_Energy_ev -53232.40458

PM7_Dipole_Debye 3.71112

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.948

PM7_LUMO_Energy_ev -0.999

PM7_COSMO_Area_square_ang 435.34

PM7_COSMO_Volue_cubic_ang 502.62

PM7_Electron_Affinity_ev 0.999

PM7_Ionization_Energy_ev 8.948

PM7_Energy_Gap_ev 7.949

PM7_Global_Hardness_ev 3.9745

PM7_Global_Softness_ev 0.2516039753428104

PM7_Chemical_Potential_ev -4.9735

PM7_Electronigativity_ev 4.9735

PM7_Back_Donation_Energy_ev -0.993625

PM7_Electrophilicity_ev 3.11180050949805

OPENEYE_Name [(2~{S},3~{S},4~{S},5~{S})-4-hydroxy-5-(hydroxymethyl)-2-[(2~{S},3~{S},4~{R},5~{S})-2,3,5-trihydroxytetrahydropyran-4-yl]oxy-tetrahydrofuran-3-yl] (~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate

SMILES c1cc(c(cc1C=CC(=O)OC2C(C(OC2OC3C(COC(C3O)O)O)CO)O)OC)O

Canonical_SMILES OC[C@@H]1O[C@H]([C@H]([C@H]1O)OC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@@H]1[C@@H](O)CO[C@@H]([C@H]1O)O

InChI 1/C20H26O12/c1-28-12-6-9(2-4-10(12)22)3-5-14(24)31-18-15(25)13(7-21)30-20(18)32-17-11(23)8-29-19(27)16(17)26/h2-6,11,13,15-23,25-27H,7-8H2,1H3

InChI_3D 1S/C20H26O12/c1-28-12-6-9(2-4-10(12)22)3-5-14(24)31-18-15(25)13(7-21)30-20(18)32-17-11(23)8-29-19(27)16(17)26/h2-6,11,13,15-23,25-27H,7-8H2,1H3/b5-3+/t11-,13-,15-,16-,17+,18-,19-,20-/m0/s1

AuxInfo 1/0/N:19,1,7,2,8,3,20,10,4,5,11,6,16,9,13,14,12,15,17,18,29,24,25,21,26,27,28,30,22,23,31,32/rA:58cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;s10;s11;;s12;s13;s13;s14;s15;;s16;d9;s10s17;s16s18;s5;s11;s13;s14;s17;s20;s6s19;s9s15;s12s18;s1;s2;s3;s7;s8;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s24;s25;s26;s27;s28;s29;/rC:6.8917,-5.8096,0;7.7883,-6.2525,0;7.6558,-4.2518,0;6.8212,-4.8121,0;8.6229,-5.6922,0;8.5609,-4.689,0;5.9228,-4.3731,0;5.8537,-3.3755,0;4.9552,-2.9364,0;-.8675,1.5027,0;-.8675,.4975,0;;2.211,-3.6679,0;.8675,.4975,0;2.5534,-2.7268,0;1.2118,-3.6305,0;.8675,1.5027,0;1.7656,-2.1083,0;9.3235,-3.1339,0;-.5112,-3.937,0;4.8862,-1.9388,0;0,2.0104,0;.9326,-2.6698,0;9.5194,-6.1352,0;-1.4629,-1.1481,0;3.1811,-3.9106,0;2.5912,.7997,0;1.2132,2.441,0;-1.4957,-4.1121,0;9.3911,-4.1316,0;4.1258,-3.495,0;1.1236,-1.3417,0;6.4766,-6.0883,0;7.8214,-6.7514,0;7.6205,-3.753,0;5.508,-4.6524,0;6.2684,-3.0961,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;2.1406,-4.1629,0;1.0376,.0273,0;2.819,-2.3032,0;1.2464,-4.1293,0;1.3597,1.4149,0;2.1135,-1.7492,0;8.8246,-3.1677,0;9.8224,-3.1001,0;9.2897,-2.635,0;-.4236,-4.4293,0;-.5988,-3.4447,0;9.5518,-6.6342,0;-1.9551,-1.2359,0;3.3186,-4.3913,0;2.9122,.4164,0;.8933,2.8253,0;-1.666,-4.5823,0;

Duplicates ChEBI191559_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191559_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191559_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191559_s0.sdf

Formula	C₂₀H₂₆O₁₂
MW	458.42
InChIKey	ZXAPYACNVQHJGD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	12
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-0.96
logP	-2.1405
PSA	184.6
MR	104.046
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-448.35268
PM7_Total_Energy_ev	-6349.44034
PM7_Electronic_Energy_ev	-53232.40458
PM7_Dipole_Debye	3.71112
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.948
PM7_LUMO_Energy_ev	-0.999
PM7_COSMO_Area_square_ang	435.34
PM7_COSMO_Volue_cubic_ang	502.62
PM7_Electron_Affinity_ev	0.999
PM7_Ionization_Energy_ev	8.948
PM7_Energy_Gap_ev	7.949
PM7_Global_Hardness_ev	3.9745
PM7_Global_Softness_ev	0.2516039753428104
PM7_Chemical_Potential_ev	-4.9735
PM7_Electronigativity_ev	4.9735
PM7_Back_Donation_Energy_ev	-0.993625
PM7_Electrophilicity_ev	3.11180050949805
OPENEYE_Name	[(2~{S},3~{S},4~{S},5~{S})-4-hydroxy-5-(hydroxymethyl)-2-[(2~{S},3~{S},4~{R},5~{S})-2,3,5-trihydroxytetrahydropyran-4-yl]oxy-tetrahydrofuran-3-yl] (~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate
SMILES	c1cc(c(cc1C=CC(=O)OC2C(C(OC2OC3C(COC(C3O)O)O)CO)O)OC)O
Canonical_SMILES	OC[C@@H]1O[C@H]([C@H]([C@H]1O)OC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@@H]1[C@@H](O)CO[C@@H]([C@H]1O)O
InChI	1/C20H26O12/c1-28-12-6-9(2-4-10(12)22)3-5-14(24)31-18-15(25)13(7-21)30-20(18)32-17-11(23)8-29-19(27)16(17)26/h2-6,11,13,15-23,25-27H,7-8H2,1H3
InChI_3D	1S/C20H26O12/c1-28-12-6-9(2-4-10(12)22)3-5-14(24)31-18-15(25)13(7-21)30-20(18)32-17-11(23)8-29-19(27)16(17)26/h2-6,11,13,15-23,25-27H,7-8H2,1H3/b5-3+/t11-,13-,15-,16-,17+,18-,19-,20-/m0/s1
AuxInfo	1/0/N:19,1,7,2,8,3,20,10,4,5,11,6,16,9,13,14,12,15,17,18,29,24,25,21,26,27,28,30,22,23,31,32/rA:58cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;s10;s11;;s12;s13;s13;s14;s15;;s16;d9;s10s17;s16s18;s5;s11;s13;s14;s17;s20;s6s19;s9s15;s12s18;s1;s2;s3;s7;s8;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s24;s25;s26;s27;s28;s29;/rC:6.8917,-5.8096,0;7.7883,-6.2525,0;7.6558,-4.2518,0;6.8212,-4.8121,0;8.6229,-5.6922,0;8.5609,-4.689,0;5.9228,-4.3731,0;5.8537,-3.3755,0;4.9552,-2.9364,0;-.8675,1.5027,0;-.8675,.4975,0;;2.211,-3.6679,0;.8675,.4975,0;2.5534,-2.7268,0;1.2118,-3.6305,0;.8675,1.5027,0;1.7656,-2.1083,0;9.3235,-3.1339,0;-.5112,-3.937,0;4.8862,-1.9388,0;0,2.0104,0;.9326,-2.6698,0;9.5194,-6.1352,0;-1.4629,-1.1481,0;3.1811,-3.9106,0;2.5912,.7997,0;1.2132,2.441,0;-1.4957,-4.1121,0;9.3911,-4.1316,0;4.1258,-3.495,0;1.1236,-1.3417,0;6.4766,-6.0883,0;7.8214,-6.7514,0;7.6205,-3.753,0;5.508,-4.6524,0;6.2684,-3.0961,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;2.1406,-4.1629,0;1.0376,.0273,0;2.819,-2.3032,0;1.2464,-4.1293,0;1.3597,1.4149,0;2.1135,-1.7492,0;8.8246,-3.1677,0;9.8224,-3.1001,0;9.2897,-2.635,0;-.4236,-4.4293,0;-.5988,-3.4447,0;9.5518,-6.6342,0;-1.9551,-1.2359,0;3.3186,-4.3913,0;2.9122,.4164,0;.8933,2.8253,0;-1.666,-4.5823,0;
Duplicates	ChEBI191559_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191559_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191559_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191559_s0.sdf