CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7891 (3526)

Formula C₂₀H₂₈O₁₂

MW 460.43

InChIKey IDZZECHGWAZTIB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 12

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -2.05

logP -2.4602

PSA 184.6

MR 103.688

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -473.75201

PM7_Total_Energy_ev -6377.01537

PM7_Electronic_Energy_ev -56057.34452

PM7_Dipole_Debye 8.24584

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.414

PM7_LUMO_Energy_ev -0.488

PM7_COSMO_Area_square_ang 420.67

PM7_COSMO_Volue_cubic_ang 514.45

PM7_Electron_Affinity_ev 0.488

PM7_Ionization_Energy_ev 9.414

PM7_Energy_Gap_ev 8.926

PM7_Global_Hardness_ev 4.463

PM7_Global_Softness_ev 0.22406453058480844

PM7_Chemical_Potential_ev -4.951

PM7_Electronigativity_ev 4.951

PM7_Back_Donation_Energy_ev -1.11575

PM7_Electrophilicity_ev 2.7461798117857943

OPENEYE_Name 1-[4-methoxy-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{S},3~{R},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-phenyl]ethanone

SMILES c1cc(cc(c1C(=O)C)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O)OC

Canonical_SMILES COc1ccc(c(c1)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C(=O)C

InChI 1/C20H28O12/c1-8(21)10-4-3-9(28-2)5-12(10)31-20-18(27)16(25)15(24)13(32-20)7-30-19-17(26)14(23)11(22)6-29-19/h3-5,11,13-20,22-27H,6-7H2,1-2H3

InChI_3D 1S/C20H28O12/c1-8(21)10-4-3-9(28-2)5-12(10)31-20-18(27)16(25)15(24)13(32-20)7-30-19-17(26)14(23)11(22)6-29-19/h3-5,11,13-20,22-27H,6-7H2,1-2H3/t11-,13+,14-,15+,16-,17+,18+,19-,20+/m0/s1

AuxInfo 1/0/N:18,19,2,1,3,8,20,7,5,4,9,6,15,10,12,11,13,14,16,17,21,24,25,27,26,28,29,31,22,32,30,23/rA:60cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;s8;s9;;s11;s10;s11;s12;s13;s14;s7;;s15;d7;s8s16;s15s17;s9;s10;s11;s12;s13;s14;s6s17;s5s19;s16s20;s1;s2;s3;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s24;s25;s26;s27;s28;s29;/rC:5.1236,8.973,0;4.4771,9.736,0;3.1501,8.618,0;4.7817,8.0278,0;3.4921,9.5632,0;3.7932,7.8455,0;5.4282,7.2649,0;-.8675,1.5027,0;-.8675,.4975,0;;.8369,6.1393,0;1.1743,5.198,0;.8675,.4975,0;1.479,6.906,0;2.1639,5.0215,0;.8675,1.5027,0;2.4686,6.7295,0;6.4122,7.4434,0;3.1904,11.2688,0;1.5589,3.3794,0;5.0908,6.3236,0;0,2.0104,0;2.8161,5.7864,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;-.2866,7.481,0;-.5502,4.9008,0;2.5912,.7997,0;1.8219,7.8454,0;3.453,6.9051,0;2.8489,10.329,0;1.2132,2.441,0;5.6157,9.0616,0;4.6472,10.2062,0;2.6577,8.5316,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;.4031,5.8906,0;1.1729,4.698,0;1.0376,.0273,0;1.046,7.156,0;2.5955,4.7689,0;1.3597,1.4149,0;2.4686,7.2295,0;6.3229,7.9354,0;6.5014,6.9514,0;6.9041,7.5327,0;3.6604,11.0981,0;2.7205,11.4396,0;3.3612,11.7388,0;2.0281,3.2065,0;1.0898,3.5522,0;-1.9551,-1.2359,0;.9521,-1.8113,0;-.7791,7.3947,0;-.7231,4.4316,0;2.9122,.4164,0;1.5009,8.2287,0;

Duplicates ChEBI7891

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7891.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7891.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7891.sdf

Formula	C₂₀H₂₈O₁₂
MW	460.43
InChIKey	IDZZECHGWAZTIB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	12
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-2.05
logP	-2.4602
PSA	184.6
MR	103.688
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-473.75201
PM7_Total_Energy_ev	-6377.01537
PM7_Electronic_Energy_ev	-56057.34452
PM7_Dipole_Debye	8.24584
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.414
PM7_LUMO_Energy_ev	-0.488
PM7_COSMO_Area_square_ang	420.67
PM7_COSMO_Volue_cubic_ang	514.45
PM7_Electron_Affinity_ev	0.488
PM7_Ionization_Energy_ev	9.414
PM7_Energy_Gap_ev	8.926
PM7_Global_Hardness_ev	4.463
PM7_Global_Softness_ev	0.22406453058480844
PM7_Chemical_Potential_ev	-4.951
PM7_Electronigativity_ev	4.951
PM7_Back_Donation_Energy_ev	-1.11575
PM7_Electrophilicity_ev	2.7461798117857943
OPENEYE_Name	1-[4-methoxy-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{S},3~{R},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-phenyl]ethanone
SMILES	c1cc(cc(c1C(=O)C)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O)OC
Canonical_SMILES	COc1ccc(c(c1)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C(=O)C
InChI	1/C20H28O12/c1-8(21)10-4-3-9(28-2)5-12(10)31-20-18(27)16(25)15(24)13(32-20)7-30-19-17(26)14(23)11(22)6-29-19/h3-5,11,13-20,22-27H,6-7H2,1-2H3
InChI_3D	1S/C20H28O12/c1-8(21)10-4-3-9(28-2)5-12(10)31-20-18(27)16(25)15(24)13(32-20)7-30-19-17(26)14(23)11(22)6-29-19/h3-5,11,13-20,22-27H,6-7H2,1-2H3/t11-,13+,14-,15+,16-,17+,18+,19-,20+/m0/s1
AuxInfo	1/0/N:18,19,2,1,3,8,20,7,5,4,9,6,15,10,12,11,13,14,16,17,21,24,25,27,26,28,29,31,22,32,30,23/rA:60cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;s8;s9;;s11;s10;s11;s12;s13;s14;s7;;s15;d7;s8s16;s15s17;s9;s10;s11;s12;s13;s14;s6s17;s5s19;s16s20;s1;s2;s3;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s24;s25;s26;s27;s28;s29;/rC:5.1236,8.973,0;4.4771,9.736,0;3.1501,8.618,0;4.7817,8.0278,0;3.4921,9.5632,0;3.7932,7.8455,0;5.4282,7.2649,0;-.8675,1.5027,0;-.8675,.4975,0;;.8369,6.1393,0;1.1743,5.198,0;.8675,.4975,0;1.479,6.906,0;2.1639,5.0215,0;.8675,1.5027,0;2.4686,6.7295,0;6.4122,7.4434,0;3.1904,11.2688,0;1.5589,3.3794,0;5.0908,6.3236,0;0,2.0104,0;2.8161,5.7864,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;-.2866,7.481,0;-.5502,4.9008,0;2.5912,.7997,0;1.8219,7.8454,0;3.453,6.9051,0;2.8489,10.329,0;1.2132,2.441,0;5.6157,9.0616,0;4.6472,10.2062,0;2.6577,8.5316,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;.4031,5.8906,0;1.1729,4.698,0;1.0376,.0273,0;1.046,7.156,0;2.5955,4.7689,0;1.3597,1.4149,0;2.4686,7.2295,0;6.3229,7.9354,0;6.5014,6.9514,0;6.9041,7.5327,0;3.6604,11.0981,0;2.7205,11.4396,0;3.3612,11.7388,0;2.0281,3.2065,0;1.0898,3.5522,0;-1.9551,-1.2359,0;.9521,-1.8113,0;-.7791,7.3947,0;-.7231,4.4316,0;2.9122,.4164,0;1.5009,8.2287,0;
Duplicates	ChEBI7891
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7891.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7891.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7891.sdf