CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5196 (2209)

Formula C₂₀H₂₈O₁₀

MW 428.44

InChIKey HLTAEJNADMCLOV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 8

ONatoms 10

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -0.6

logP -1.9413

PSA 158.3

MR 101.146

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -371.10891

PM7_Total_Energy_ev -5785.80264

PM7_Electronic_Energy_ev -49469.78116

PM7_Dipole_Debye 2.05786

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.347

PM7_LUMO_Energy_ev 0.039

PM7_COSMO_Area_square_ang 408.74

PM7_COSMO_Volue_cubic_ang 509.06

PM7_Electron_Affinity_ev -0.039

PM7_Ionization_Energy_ev 9.347

PM7_Energy_Gap_ev 9.386

PM7_Global_Hardness_ev 4.693

PM7_Global_Softness_ev 0.21308331557639038

PM7_Chemical_Potential_ev -4.654

PM7_Electronigativity_ev 4.654

PM7_Back_Donation_Energy_ev -1.17325

PM7_Electrophilicity_ev 2.307662049861496

OPENEYE_Name (2~{S},3~{R},4~{S},5~{S},6~{R})-2-(4-allylphenoxy)-6-[[(2~{R},3~{R},4~{R})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]tetrahydropyran-3,4,5-triol

SMILES c1cc(ccc1CC=C)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O

Canonical_SMILES C=CCc1ccc(cc1)O[C@@H]1O[C@H](CO[C@@H]2OC[C@]([C@H]2O)(O)CO)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C20H28O10/c1-2-3-11-4-6-12(7-5-11)29-18-16(24)15(23)14(22)13(30-18)8-27-19-17(25)20(26,9-21)10-28-19/h2,4-7,13-19,21-26H,1,3,8-10H2

InChI_3D 1S/C20H28O10/c1-2-3-11-4-6-12(7-5-11)29-18-16(24)15(23)14(22)13(30-18)8-27-19-17(25)20(26,9-21)10-28-19/h2,4-7,13-19,21-26H,1,3,8-10H2/t13-,14-,15+,16-,17+,18-,19-,20-/m1/s1

AuxInfo 1/0/N:7,8,18,1,2,3,4,19,20,9,5,6,14,11,10,12,13,15,16,17,28,24,23,25,26,27,30,21,29,22/E:(4,5)(6,7)/rA:58cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;;s10;s10;;s11;s12;s13;s9s13;s5s8;s14;s17;s9s16;s14s15;s10;s11;s12;s13;s17;s20;s6s15;s16s19;s1;s2;s3;s4;s7;s7;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s19;s19;s20;s20;s23;s24;s25;s26;s27;s28;/rC:3.8369,2.0128,0;3.5424,3.7226,0;2.8463,1.8421,0;2.5517,3.5519,0;4.1799,2.9521,0;2.1987,2.6108,0;6.4966,4.23,0;6.1509,3.2917,0;-2.3175,7.3416,0;;-.8675,.4975,0;.8675,.4975,0;-1.4534,5.969,0;-.8675,1.5027,0;.8675,1.5027,0;-2.4232,5.7252,0;-1.3881,6.9684,0;5.1654,3.1219,0;-1.4725,3.1448,0;-.9107,8.652,0;-2.9601,6.5693,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;.2953,6.0365,0;-.4027,6.7984,0;-.6378,9.614,0;1.2132,2.441,0;-1.8182,4.0831,0;4.1574,1.6289,0;3.7159,4.1915,0;2.6748,1.3724,0;2.233,3.9371,0;6.9893,4.3149,0;6.1767,4.6143,0;6.4708,2.9074,0;-2.733,7.6197,0;-2.084,7.7837,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3825,5.474,0;-1.3597,1.4149,0;1.3597,1.4149,0;-2.8713,5.5034,0;5.2503,2.6292,0;5.0805,3.6146,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.3917,8.7884,0;-.4296,8.5156,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;.5618,5.6134,0;-.0827,7.1826,0;-.9862,9.9727,0;

Duplicates ChEBI5196

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5196.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5196.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5196.sdf

Formula	C₂₀H₂₈O₁₀
MW	428.44
InChIKey	HLTAEJNADMCLOV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	8
ONatoms	10
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-0.6
logP	-1.9413
PSA	158.3
MR	101.146
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-371.10891
PM7_Total_Energy_ev	-5785.80264
PM7_Electronic_Energy_ev	-49469.78116
PM7_Dipole_Debye	2.05786
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.347
PM7_LUMO_Energy_ev	0.039
PM7_COSMO_Area_square_ang	408.74
PM7_COSMO_Volue_cubic_ang	509.06
PM7_Electron_Affinity_ev	-0.039
PM7_Ionization_Energy_ev	9.347
PM7_Energy_Gap_ev	9.386
PM7_Global_Hardness_ev	4.693
PM7_Global_Softness_ev	0.21308331557639038
PM7_Chemical_Potential_ev	-4.654
PM7_Electronigativity_ev	4.654
PM7_Back_Donation_Energy_ev	-1.17325
PM7_Electrophilicity_ev	2.307662049861496
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S},6~{R})-2-(4-allylphenoxy)-6-[[(2~{R},3~{R},4~{R})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]tetrahydropyran-3,4,5-triol
SMILES	c1cc(ccc1CC=C)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O
Canonical_SMILES	C=CCc1ccc(cc1)O[C@@H]1O[C@H](CO[C@@H]2OC[C@]([C@H]2O)(O)CO)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C20H28O10/c1-2-3-11-4-6-12(7-5-11)29-18-16(24)15(23)14(22)13(30-18)8-27-19-17(25)20(26,9-21)10-28-19/h2,4-7,13-19,21-26H,1,3,8-10H2
InChI_3D	1S/C20H28O10/c1-2-3-11-4-6-12(7-5-11)29-18-16(24)15(23)14(22)13(30-18)8-27-19-17(25)20(26,9-21)10-28-19/h2,4-7,13-19,21-26H,1,3,8-10H2/t13-,14-,15+,16-,17+,18-,19-,20-/m1/s1
AuxInfo	1/0/N:7,8,18,1,2,3,4,19,20,9,5,6,14,11,10,12,13,15,16,17,28,24,23,25,26,27,30,21,29,22/E:(4,5)(6,7)/rA:58cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;;s10;s10;;s11;s12;s13;s9s13;s5s8;s14;s17;s9s16;s14s15;s10;s11;s12;s13;s17;s20;s6s15;s16s19;s1;s2;s3;s4;s7;s7;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s19;s19;s20;s20;s23;s24;s25;s26;s27;s28;/rC:3.8369,2.0128,0;3.5424,3.7226,0;2.8463,1.8421,0;2.5517,3.5519,0;4.1799,2.9521,0;2.1987,2.6108,0;6.4966,4.23,0;6.1509,3.2917,0;-2.3175,7.3416,0;;-.8675,.4975,0;.8675,.4975,0;-1.4534,5.969,0;-.8675,1.5027,0;.8675,1.5027,0;-2.4232,5.7252,0;-1.3881,6.9684,0;5.1654,3.1219,0;-1.4725,3.1448,0;-.9107,8.652,0;-2.9601,6.5693,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;.2953,6.0365,0;-.4027,6.7984,0;-.6378,9.614,0;1.2132,2.441,0;-1.8182,4.0831,0;4.1574,1.6289,0;3.7159,4.1915,0;2.6748,1.3724,0;2.233,3.9371,0;6.9893,4.3149,0;6.1767,4.6143,0;6.4708,2.9074,0;-2.733,7.6197,0;-2.084,7.7837,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3825,5.474,0;-1.3597,1.4149,0;1.3597,1.4149,0;-2.8713,5.5034,0;5.2503,2.6292,0;5.0805,3.6146,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.3917,8.7884,0;-.4296,8.5156,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;.5618,5.6134,0;-.0827,7.1826,0;-.9862,9.9727,0;
Duplicates	ChEBI5196
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5196.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5196.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5196.sdf