CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6575 (2913)

Formula C₂₁H₃₀O₁₀

MW 442.46

InChIKey DAELTTGCCPRYTP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 10

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 -0.26

logP -1.5544

PSA 158.3

MR 105.915

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -388.94763

PM7_Total_Energy_ev -5936.35172

PM7_Electronic_Energy_ev -51718.75071

PM7_Dipole_Debye 4.34775

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.981

PM7_LUMO_Energy_ev 0.146

PM7_COSMO_Area_square_ang 435.12

PM7_COSMO_Volue_cubic_ang 526.29

PM7_Electron_Affinity_ev -0.146

PM7_Ionization_Energy_ev 8.981

PM7_Energy_Gap_ev 9.127

PM7_Global_Hardness_ev 4.5635

PM7_Global_Softness_ev 0.21913005368686314

PM7_Chemical_Potential_ev -4.4175

PM7_Electronigativity_ev 4.4175

PM7_Back_Donation_Energy_ev -1.140875

PM7_Electrophilicity_ev 2.1380854881121945

OPENEYE_Name (2~{R},3~{R},4~{R},5~{R},6~{S})-2-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-6-(4-allylphenoxy)-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-methyl-tetrahydropyran-3,4,5-triol

SMILES c1cc(ccc1CC=C)OC2C(C(C(C(O2)COC3C(C(C(C(O3)C)O)O)O)O)O)O

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

InChI 1/C21H30O10/c1-3-4-11-5-7-12(8-6-11)30-21-19(27)17(25)15(23)13(31-21)9-28-20-18(26)16(24)14(22)10(2)29-20/h3,5-8,10,13-27H,1,4,9H2,2H3

InChI_3D 1S/C21H30O10/c1-3-4-11-5-7-12(8-6-11)30-21-19(27)17(25)15(23)13(31-21)9-28-20-18(26)16(24)14(22)10(2)29-20/h3,5-8,10,13-27H,1,4,9H2,2H3/t10-,13+,14-,15+,16+,17-,18+,19+,20+,21+/m0/s1

AuxInfo 1/0/N:7,19,8,20,1,2,3,4,21,15,5,6,16,11,12,9,10,14,13,18,17,26,27,24,25,29,28,31,22,30,23/E:(5,6)(7,8)/rA:61cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;;s9;s10;s10;s9;s11;s12;s13;s14;s15;s5s8;s16;s15s18;s16s17;s9;s10;s11;s12;s13;s14;s6s17;s18s21;s1;s2;s3;s4;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s24;s25;s26;s27;s28;s29;/rC:-1.7469,7.6855,0;-2.6321,6.1933,0;-.8823,7.1727,0;-1.7675,5.6805,0;-2.6173,7.1933,0;-.8883,6.1676,0;-4.3257,9.2136,0;-4.3375,8.2136,0;;2.4787,6.7278,0;-.8675,.4975,0;2.8161,5.7864,0;1.4958,6.9121,0;.8675,.4975,0;-.8675,1.5027,0;2.1639,5.0215,0;.8437,6.1471,0;.8675,1.5027,0;-1.4725,3.1448,0;-3.4774,7.7034,0;1.5589,3.3794,0;0,2.0104,0;1.1744,5.198,0;1.1236,-1.3417,0;2.4942,8.4777,0;-1.4629,-1.1481,0;4.3368,6.6524,0;.6342,7.4197,0;2.5912,.7997,0;-.0282,5.6574,0;1.2132,2.441,0;-1.7417,8.1855,0;-3.0683,5.9491,0;-.4471,7.4189,0;-1.7749,5.1805,0;-4.7557,9.4686,0;-3.8897,9.4584,0;-4.7734,7.9688,0;-.321,-.3833,0;2.9717,6.8112,0;-1.36,.5838,0;3.1348,5.4012,0;1.6714,7.3802,0;1.0376,.0273,0;-1.3597,1.4149,0;2.5955,4.7689,0;.526,6.5333,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;-3.7325,7.2734,0;-3.2223,8.1335,0;2.0281,3.2065,0;1.0898,3.5522,0;.9521,-1.8113,0;2.9294,8.7239,0;-1.9551,-1.2359,0;4.7683,6.3998,0;.6387,7.9197,0;2.9122,.4164,0;

Duplicates ChEBI6575

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6575.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6575.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6575.sdf

Formula	C₂₁H₃₀O₁₀
MW	442.46
InChIKey	DAELTTGCCPRYTP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	10
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	-0.26
logP	-1.5544
PSA	158.3
MR	105.915
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-388.94763
PM7_Total_Energy_ev	-5936.35172
PM7_Electronic_Energy_ev	-51718.75071
PM7_Dipole_Debye	4.34775
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.981
PM7_LUMO_Energy_ev	0.146
PM7_COSMO_Area_square_ang	435.12
PM7_COSMO_Volue_cubic_ang	526.29
PM7_Electron_Affinity_ev	-0.146
PM7_Ionization_Energy_ev	8.981
PM7_Energy_Gap_ev	9.127
PM7_Global_Hardness_ev	4.5635
PM7_Global_Softness_ev	0.21913005368686314
PM7_Chemical_Potential_ev	-4.4175
PM7_Electronigativity_ev	4.4175
PM7_Back_Donation_Energy_ev	-1.140875
PM7_Electrophilicity_ev	2.1380854881121945
OPENEYE_Name	(2~{R},3~{R},4~{R},5~{R},6~{S})-2-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-6-(4-allylphenoxy)-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-methyl-tetrahydropyran-3,4,5-triol
SMILES	c1cc(ccc1CC=C)OC2C(C(C(C(O2)COC3C(C(C(C(O3)C)O)O)O)O)O)O
Canonical_SMILES	C=CCc1ccc(cc1)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C21H30O10/c1-3-4-11-5-7-12(8-6-11)30-21-19(27)17(25)15(23)13(31-21)9-28-20-18(26)16(24)14(22)10(2)29-20/h3,5-8,10,13-27H,1,4,9H2,2H3
InChI_3D	1S/C21H30O10/c1-3-4-11-5-7-12(8-6-11)30-21-19(27)17(25)15(23)13(31-21)9-28-20-18(26)16(24)14(22)10(2)29-20/h3,5-8,10,13-27H,1,4,9H2,2H3/t10-,13+,14-,15+,16+,17-,18+,19+,20+,21+/m0/s1
AuxInfo	1/0/N:7,19,8,20,1,2,3,4,21,15,5,6,16,11,12,9,10,14,13,18,17,26,27,24,25,29,28,31,22,30,23/E:(5,6)(7,8)/rA:61cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;;s9;s10;s10;s9;s11;s12;s13;s14;s15;s5s8;s16;s15s18;s16s17;s9;s10;s11;s12;s13;s14;s6s17;s18s21;s1;s2;s3;s4;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s24;s25;s26;s27;s28;s29;/rC:-1.7469,7.6855,0;-2.6321,6.1933,0;-.8823,7.1727,0;-1.7675,5.6805,0;-2.6173,7.1933,0;-.8883,6.1676,0;-4.3257,9.2136,0;-4.3375,8.2136,0;;2.4787,6.7278,0;-.8675,.4975,0;2.8161,5.7864,0;1.4958,6.9121,0;.8675,.4975,0;-.8675,1.5027,0;2.1639,5.0215,0;.8437,6.1471,0;.8675,1.5027,0;-1.4725,3.1448,0;-3.4774,7.7034,0;1.5589,3.3794,0;0,2.0104,0;1.1744,5.198,0;1.1236,-1.3417,0;2.4942,8.4777,0;-1.4629,-1.1481,0;4.3368,6.6524,0;.6342,7.4197,0;2.5912,.7997,0;-.0282,5.6574,0;1.2132,2.441,0;-1.7417,8.1855,0;-3.0683,5.9491,0;-.4471,7.4189,0;-1.7749,5.1805,0;-4.7557,9.4686,0;-3.8897,9.4584,0;-4.7734,7.9688,0;-.321,-.3833,0;2.9717,6.8112,0;-1.36,.5838,0;3.1348,5.4012,0;1.6714,7.3802,0;1.0376,.0273,0;-1.3597,1.4149,0;2.5955,4.7689,0;.526,6.5333,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;-3.7325,7.2734,0;-3.2223,8.1335,0;2.0281,3.2065,0;1.0898,3.5522,0;.9521,-1.8113,0;2.9294,8.7239,0;-1.9551,-1.2359,0;4.7683,6.3998,0;.6387,7.9197,0;2.9122,.4164,0;
Duplicates	ChEBI6575
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6575.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6575.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6575.sdf