CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16883 (5978)

Formula C₁₈H₃₂O₁₆

MW 504.44

InChIKey KJZMZIMBDAXZCX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 16

HB_Donor 11

HB_Acceptor 11

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -5.84

logP -7.573

PSA 268.68

MR 100.503

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -670.74234

PM7_Total_Energy_ev -7366.88738

PM7_Electronic_Energy_ev -64099.9155

PM7_Dipole_Debye 7.62353

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.241

PM7_LUMO_Energy_ev 0.774

PM7_COSMO_Area_square_ang 466.3

PM7_COSMO_Volue_cubic_ang 548.09

PM7_Electron_Affinity_ev -0.774

PM7_Ionization_Energy_ev 10.241

PM7_Energy_Gap_ev 11.015

PM7_Global_Hardness_ev 5.5075

PM7_Global_Softness_ev 0.18157058556513844

PM7_Chemical_Potential_ev -4.7335

PM7_Electronigativity_ev 4.7335

PM7_Back_Donation_Energy_ev -1.376875

PM7_Electrophilicity_ev 2.0341372900590104

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

SMILES C1(C(C(OC(C1O)OC2C(C(OC(C2O)O)COC3C(C(C(C(O3)CO)O)O)O)O)CO)O)O

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

InChI 1/C18H32O16/c19-1-4-7(21)10(24)12(26)17(32-4)30-3-6-9(23)15(14(28)16(29)31-6)34-18-13(27)11(25)8(22)5(2-20)33-18/h4-29H,1-3H2

InChI_3D 1S/C18H32O16/c19-1-4-7(21)10(24)12(26)17(32-4)30-3-6-9(23)15(14(28)16(29)31-6)34-18-13(27)11(25)8(22)5(2-20)33-18/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9+,10+,11+,12-,13-,14-,15+,16-,17-,18+/m1/s1

AuxInfo 1/0/N:17,16,18,11,10,12,5,4,6,2,1,8,7,9,3,13,15,14,32,31,25,24,26,23,22,28,27,29,30,34,19,21,20,33/rA:66cCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s1;s2;s3;s4;s5;s6;s9;s7;s8;s10;s11;s12;s12s13;s10s14;s11s15;s1;s2;s4;s5;s6;s7;s8;s9;s13;s16;s17;s3s14;s15s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;6.4216,9.5801,0;1.8182,4.0831,0;-.8675,.4975,0;7.0704,8.819,0;1.8183,5.0832,0;.8675,.4975,0;5.4371,9.4044,0;2.6813,3.578,0;-.8675,1.5027,0;6.7312,7.8728,0;2.6903,5.5832,0;3.5533,4.0781,0;.8675,1.5027,0;5.098,8.4582,0;-1.4725,3.1448,0;6.7467,6.1228,0;3.8139,6.9248,0;3.5622,5.0832,0;0,2.0104,0;5.7433,7.6875,0;1.1236,-1.3417,0;5.8166,11.2221,0;-1.4629,-1.1481,0;8.1861,10.1673,0;.0946,4.7811,0;2.5912,.7997,0;3.7125,9.7015,0;3.8009,2.2331,0;4.5393,4.2449,0;-1.8182,4.0831,0;6.7555,5.1229,0;1.2132,2.441,0;4.4559,7.6915,0;-.321,-.3833,0;6.8532,9.8326,0;1.326,4.1709,0;-1.36,.5838,0;7.5049,8.5716,0;1.6482,5.5534,0;1.0376,.0273,0;5.4356,9.9044,0;2.3581,3.1966,0;-1.3597,1.4149,0;7.2242,7.7893,0;2.3693,5.9665,0;3.722,3.6074,0;1.3597,1.4149,0;4.6642,8.7069,0;-1.9417,2.9719,0;-1.0033,3.3177,0;7.2467,6.1273,0;6.2467,6.1184,0;3.4305,7.2459,0;4.1972,6.6038,0;.9521,-1.8113,0;6.1365,11.6064,0;-1.9551,-1.2359,0;8.6791,10.0838,0;-.2264,5.1644,0;2.9122,.4164,0;3.5397,10.1707,0;3.6281,1.7639,0;4.7136,4.7136,0;-2.311,4.168,0;7.1907,4.8767,0;

Duplicates ChEBI16883;ChEBI53453_s0;ChEBI61794;ChEBI145617;ChEBI146490;ChEBI147230;ChEBI150883_s0;ChEBI152139;ChEBI153371;ChEBI153946;ChEBI154210;ChEBI166877

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16883.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16883.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16883.sdf

Formula	C₁₈H₃₂O₁₆
MW	504.44
InChIKey	KJZMZIMBDAXZCX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	16
HB_Donor	11
HB_Acceptor	11
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-5.84
logP	-7.573
PSA	268.68
MR	100.503
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-670.74234
PM7_Total_Energy_ev	-7366.88738
PM7_Electronic_Energy_ev	-64099.9155
PM7_Dipole_Debye	7.62353
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.241
PM7_LUMO_Energy_ev	0.774
PM7_COSMO_Area_square_ang	466.3
PM7_COSMO_Volue_cubic_ang	548.09
PM7_Electron_Affinity_ev	-0.774
PM7_Ionization_Energy_ev	10.241
PM7_Energy_Gap_ev	11.015
PM7_Global_Hardness_ev	5.5075
PM7_Global_Softness_ev	0.18157058556513844
PM7_Chemical_Potential_ev	-4.7335
PM7_Electronigativity_ev	4.7335
PM7_Back_Donation_Energy_ev	-1.376875
PM7_Electrophilicity_ev	2.0341372900590104
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-3,5,6-trihydroxy-4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methoxy]tetrahydropyran-3,4,5-triol
SMILES	C1(C(C(OC(C1O)OC2C(C(OC(C2O)O)COC3C(C(C(C(O3)CO)O)O)O)O)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@@H]([C@H]([C@H]2O)O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@H]1O)O)O
InChI	1/C18H32O16/c19-1-4-7(21)10(24)12(26)17(32-4)30-3-6-9(23)15(14(28)16(29)31-6)34-18-13(27)11(25)8(22)5(2-20)33-18/h4-29H,1-3H2
InChI_3D	1S/C18H32O16/c19-1-4-7(21)10(24)12(26)17(32-4)30-3-6-9(23)15(14(28)16(29)31-6)34-18-13(27)11(25)8(22)5(2-20)33-18/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9+,10+,11+,12-,13-,14-,15+,16-,17-,18+/m1/s1
AuxInfo	1/0/N:17,16,18,11,10,12,5,4,6,2,1,8,7,9,3,13,15,14,32,31,25,24,26,23,22,28,27,29,30,34,19,21,20,33/rA:66cCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s1;s2;s3;s4;s5;s6;s9;s7;s8;s10;s11;s12;s12s13;s10s14;s11s15;s1;s2;s4;s5;s6;s7;s8;s9;s13;s16;s17;s3s14;s15s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;6.4216,9.5801,0;1.8182,4.0831,0;-.8675,.4975,0;7.0704,8.819,0;1.8183,5.0832,0;.8675,.4975,0;5.4371,9.4044,0;2.6813,3.578,0;-.8675,1.5027,0;6.7312,7.8728,0;2.6903,5.5832,0;3.5533,4.0781,0;.8675,1.5027,0;5.098,8.4582,0;-1.4725,3.1448,0;6.7467,6.1228,0;3.8139,6.9248,0;3.5622,5.0832,0;0,2.0104,0;5.7433,7.6875,0;1.1236,-1.3417,0;5.8166,11.2221,0;-1.4629,-1.1481,0;8.1861,10.1673,0;.0946,4.7811,0;2.5912,.7997,0;3.7125,9.7015,0;3.8009,2.2331,0;4.5393,4.2449,0;-1.8182,4.0831,0;6.7555,5.1229,0;1.2132,2.441,0;4.4559,7.6915,0;-.321,-.3833,0;6.8532,9.8326,0;1.326,4.1709,0;-1.36,.5838,0;7.5049,8.5716,0;1.6482,5.5534,0;1.0376,.0273,0;5.4356,9.9044,0;2.3581,3.1966,0;-1.3597,1.4149,0;7.2242,7.7893,0;2.3693,5.9665,0;3.722,3.6074,0;1.3597,1.4149,0;4.6642,8.7069,0;-1.9417,2.9719,0;-1.0033,3.3177,0;7.2467,6.1273,0;6.2467,6.1184,0;3.4305,7.2459,0;4.1972,6.6038,0;.9521,-1.8113,0;6.1365,11.6064,0;-1.9551,-1.2359,0;8.6791,10.0838,0;-.2264,5.1644,0;2.9122,.4164,0;3.5397,10.1707,0;3.6281,1.7639,0;4.7136,4.7136,0;-2.311,4.168,0;7.1907,4.8767,0;
Duplicates	ChEBI16883;ChEBI53453_s0;ChEBI61794;ChEBI145617;ChEBI146490;ChEBI147230;ChEBI150883_s0;ChEBI152139;ChEBI153371;ChEBI153946;ChEBI154210;ChEBI166877
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16883.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16883.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16883.sdf