CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9714 (4471)

Formula C₂₂H₂₂O₁₀

MW 446.41

InChIKey VGSYCWGXBYZLLE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 10

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.09

logP 0.2037

PSA 136.3

MR 104.859

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -319.99011

PM7_Total_Energy_ev -5949.89816

PM7_Electronic_Energy_ev -48803.14118

PM7_Dipole_Debye 3.54287

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.412

PM7_LUMO_Energy_ev -0.018

PM7_COSMO_Area_square_ang 412.77

PM7_COSMO_Volue_cubic_ang 478.75

PM7_Electron_Affinity_ev 0.018

PM7_Ionization_Energy_ev 8.412

PM7_Energy_Gap_ev 8.394

PM7_Global_Hardness_ev 4.197

PM7_Global_Softness_ev 0.2382654276864427

PM7_Chemical_Potential_ev -4.215

PM7_Electronigativity_ev 4.215

PM7_Back_Donation_Energy_ev -1.04925

PM7_Electrophilicity_ev 2.116538598999285

OPENEYE_Name (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[[(1~{R},12~{R})-5,7,11,19-tetraoxapentacyclo[10.8.0.0^{2,10}.0^{4,8}.0^{13,18}]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]oxy]tetrahydropyran-3,4,5-triol

SMILES c1cc(cc2c1C3C(c4cc5c(cc4O3)OCO5)CO2)OC6C(C(C(C(O6)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@@H]2[C@H]3Oc3c2cc2c(c3)OCO2)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2

InChI_3D 1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2/t12-,17+,18+,19-,20+,21-,22+/m0/s1

AuxInfo 1/0/N:2,1,5,3,4,22,13,14,12,6,7,15,11,9,8,10,20,18,17,19,16,21,31,29,28,30,23,24,25,32,26,27/rA:54cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s3;d4s7;s4d8;s5d6;s2d5;;;s7s13;s6s15;;s17;s17;s18;s19;s20;s11s13;s8s14;s10s14;s9s16;s20s21;s17;s18;s19;s22;s12s21;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s28;s29;s30;s31;/rC:3.5299,3.7189,0;2.5444,3.5492,0;7.6206,2.2806,0;7.489,4.2763,0;2.8385,1.8422,0;4.1697,2.9504,0;6.7236,2.7225,0;8.4519,2.8365,0;6.6577,3.7204,0;8.386,3.8344,0;3.8239,2.012,0;2.1987,2.6108,0;5.4492,1.4132,0;9.9544,3.4368,0;5.7949,2.3516,0;5.1551,3.1201,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;4.4637,1.2435,0;9.4212,2.5908,0;9.3147,4.2053,0;5.6884,3.9661,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;3.7028,4.1881,0;2.2245,3.9334,0;7.6535,1.7817,0;7.456,4.7752,0;2.6656,1.3731,0;5.9413,1.3245,0;5.4472,.9132,0;10.3032,3.7951,0;10.3472,3.1274,0;6.1532,2.0028,0;4.8772,3.5357,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-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 ChEBI9714

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9714.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9714.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9714.sdf

Formula	C₂₂H₂₂O₁₀
MW	446.41
InChIKey	VGSYCWGXBYZLLE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	10
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.09
logP	0.2037
PSA	136.3
MR	104.859
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-319.99011
PM7_Total_Energy_ev	-5949.89816
PM7_Electronic_Energy_ev	-48803.14118
PM7_Dipole_Debye	3.54287
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.412
PM7_LUMO_Energy_ev	-0.018
PM7_COSMO_Area_square_ang	412.77
PM7_COSMO_Volue_cubic_ang	478.75
PM7_Electron_Affinity_ev	0.018
PM7_Ionization_Energy_ev	8.412
PM7_Energy_Gap_ev	8.394
PM7_Global_Hardness_ev	4.197
PM7_Global_Softness_ev	0.2382654276864427
PM7_Chemical_Potential_ev	-4.215
PM7_Electronigativity_ev	4.215
PM7_Back_Donation_Energy_ev	-1.04925
PM7_Electrophilicity_ev	2.116538598999285
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[[(1~{R},12~{R})-5,7,11,19-tetraoxapentacyclo[10.8.0.0^{2,10}.0^{4,8}.0^{13,18}]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]oxy]tetrahydropyran-3,4,5-triol
SMILES	c1cc(cc2c1C3C(c4cc5c(cc4O3)OCO5)CO2)OC6C(C(C(C(O6)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@@H]2[C@H]3Oc3c2cc2c(c3)OCO2)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2
InChI_3D	1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2/t12-,17+,18+,19-,20+,21-,22+/m0/s1
AuxInfo	1/0/N:2,1,5,3,4,22,13,14,12,6,7,15,11,9,8,10,20,18,17,19,16,21,31,29,28,30,23,24,25,32,26,27/rA:54cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s3;d4s7;s4d8;s5d6;s2d5;;;s7s13;s6s15;;s17;s17;s18;s19;s20;s11s13;s8s14;s10s14;s9s16;s20s21;s17;s18;s19;s22;s12s21;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s28;s29;s30;s31;/rC:3.5299,3.7189,0;2.5444,3.5492,0;7.6206,2.2806,0;7.489,4.2763,0;2.8385,1.8422,0;4.1697,2.9504,0;6.7236,2.7225,0;8.4519,2.8365,0;6.6577,3.7204,0;8.386,3.8344,0;3.8239,2.012,0;2.1987,2.6108,0;5.4492,1.4132,0;9.9544,3.4368,0;5.7949,2.3516,0;5.1551,3.1201,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;4.4637,1.2435,0;9.4212,2.5908,0;9.3147,4.2053,0;5.6884,3.9661,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;3.7028,4.1881,0;2.2245,3.9334,0;7.6535,1.7817,0;7.456,4.7752,0;2.6656,1.3731,0;5.9413,1.3245,0;5.4472,.9132,0;10.3032,3.7951,0;10.3472,3.1274,0;6.1532,2.0028,0;4.8772,3.5357,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-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	ChEBI9714
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9714.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9714.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9714.sdf