CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6731 (3014)

Formula C₁₈H₃₂O₁₆

MW 504.44

InChIKey QWIZNVHXZXRPDR-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 19

Unbranched_Chain 2

Chiral_Centers 14

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 -5.21

logP -7.5714

PSA 268.68

MR 100.541

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -687.46642

PM7_Total_Energy_ev -7367.027

PM7_Electronic_Energy_ev -73063.78137

PM7_Dipole_Debye 3.05364

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.086

PM7_LUMO_Energy_ev 0.739

PM7_COSMO_Area_square_ang 387.76

PM7_COSMO_Volue_cubic_ang 552.26

PM7_Electron_Affinity_ev -0.739

PM7_Ionization_Energy_ev 10.086

PM7_Energy_Gap_ev 10.825

PM7_Global_Hardness_ev 5.4125

PM7_Global_Softness_ev 0.18475750577367206

PM7_Chemical_Potential_ev -4.6735

PM7_Electronigativity_ev 4.6735

PM7_Back_Donation_Energy_ev -1.353125

PM7_Electrophilicity_ev 2.0176999769053117

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

SMILES C1(C(C(OC(C1O)OC2C(C(OC2(CO)OC3C(C(C(C(O3)CO)O)O)O)CO)O)CO)O)O

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

InChI 1/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2

InChI_3D 1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1

AuxInfo 1/0/N:15,16,17,18,9,10,11,3,4,5,1,2,6,7,8,12,13,14,29,30,31,32,24,25,26,22,23,27,28,19,20,33,21,34/rA:66cCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s1;s2;s5;s3;s4;s5;s6;s7;s8;s9;s10;s11;s14;s9s12;s10s13;s11s14;s1;s2;s3;s4;s5;s6;s7;s15;s16;s17;s18;s8s12;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s15;s15;s16;s16;s17;s17;s18;s18;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;1.959,9.5443,0;-.8675,.4975,0;2.9539,9.4429,0;2.7163,3.6398,0;.8675,.4975,0;1.3691,8.7368,0;1.8182,4.0831,0;-.8675,1.5027,0;3.363,8.5247,0;3.4124,4.3577,0;.8675,1.5027,0;1.7782,7.8186,0;1.9599,5.0746,0;-1.4725,3.1448,0;4.0606,7.8083,0;4.2449,4.9117,0;.2112,5.141,0;0,2.0104,0;2.7772,7.7079,0;2.95,5.2448,0;1.1236,-1.3417,0;.3867,10.3126,0;-1.4629,-1.1481,0;2.828,11.1884,0;4.0921,2.5583,0;2.5912,.7997,0;-.0824,7.7592,0;-1.8182,4.0831,0;4.7583,7.0919,0;5.0773,5.4658,0;-.7881,5.1788,0;1.2132,2.441,0;1.8938,6.0724,0;-.321,-.3833,0;2.0962,10.0251,0;-1.36,.5838,0;3.4389,9.5645,0;2.4497,3.2168,0;1.0376,.0273,0;1.0223,9.0971,0;1.3334,4.2056,0;-1.3597,1.4149,0;3.7769,8.8052,0;3.7322,3.9733,0;1.3597,1.4149,0;1.2928,7.6985,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.4189,8.1571,0;3.7024,7.4595,0;4.5219,4.4955,0;3.9678,5.328,0;.2301,5.6406,0;.1922,4.6413,0;.9521,-1.8113,0;.3521,10.8114,0;-1.9551,-1.2359,0;3.2419,11.4689,0;4.021,2.0634,0;2.9122,.4164,0;-.5317,7.9787,0;-2.311,4.168,0;5.243,7.2149,0;5.5254,5.2439,0;-1.0215,5.621,0;

Duplicates ChEBI6731;ChEBI42894;ChEBI183824

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6731.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6731.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6731.sdf

Formula	C₁₈H₃₂O₁₆
MW	504.44
InChIKey	QWIZNVHXZXRPDR-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	19
Unbranched_Chain	2
Chiral_Centers	14
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	-5.21
logP	-7.5714
PSA	268.68
MR	100.541
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-687.46642
PM7_Total_Energy_ev	-7367.027
PM7_Electronic_Energy_ev	-73063.78137
PM7_Dipole_Debye	3.05364
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.086
PM7_LUMO_Energy_ev	0.739
PM7_COSMO_Area_square_ang	387.76
PM7_COSMO_Volue_cubic_ang	552.26
PM7_Electron_Affinity_ev	-0.739
PM7_Ionization_Energy_ev	10.086
PM7_Energy_Gap_ev	10.825
PM7_Global_Hardness_ev	5.4125
PM7_Global_Softness_ev	0.18475750577367206
PM7_Chemical_Potential_ev	-4.6735
PM7_Electronigativity_ev	4.6735
PM7_Back_Donation_Energy_ev	-1.353125
PM7_Electrophilicity_ev	2.0176999769053117
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{S},4~{R},5~{R})-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydrofuran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C1(C(C(OC(C1O)OC2C(C(OC2(CO)OC3C(C(C(C(O3)CO)O)O)O)CO)O)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)CO)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2
InChI_3D	1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1
AuxInfo	1/0/N:15,16,17,18,9,10,11,3,4,5,1,2,6,7,8,12,13,14,29,30,31,32,24,25,26,22,23,27,28,19,20,33,21,34/rA:66cCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s1;s2;s5;s3;s4;s5;s6;s7;s8;s9;s10;s11;s14;s9s12;s10s13;s11s14;s1;s2;s3;s4;s5;s6;s7;s15;s16;s17;s18;s8s12;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s15;s15;s16;s16;s17;s17;s18;s18;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;1.959,9.5443,0;-.8675,.4975,0;2.9539,9.4429,0;2.7163,3.6398,0;.8675,.4975,0;1.3691,8.7368,0;1.8182,4.0831,0;-.8675,1.5027,0;3.363,8.5247,0;3.4124,4.3577,0;.8675,1.5027,0;1.7782,7.8186,0;1.9599,5.0746,0;-1.4725,3.1448,0;4.0606,7.8083,0;4.2449,4.9117,0;.2112,5.141,0;0,2.0104,0;2.7772,7.7079,0;2.95,5.2448,0;1.1236,-1.3417,0;.3867,10.3126,0;-1.4629,-1.1481,0;2.828,11.1884,0;4.0921,2.5583,0;2.5912,.7997,0;-.0824,7.7592,0;-1.8182,4.0831,0;4.7583,7.0919,0;5.0773,5.4658,0;-.7881,5.1788,0;1.2132,2.441,0;1.8938,6.0724,0;-.321,-.3833,0;2.0962,10.0251,0;-1.36,.5838,0;3.4389,9.5645,0;2.4497,3.2168,0;1.0376,.0273,0;1.0223,9.0971,0;1.3334,4.2056,0;-1.3597,1.4149,0;3.7769,8.8052,0;3.7322,3.9733,0;1.3597,1.4149,0;1.2928,7.6985,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.4189,8.1571,0;3.7024,7.4595,0;4.5219,4.4955,0;3.9678,5.328,0;.2301,5.6406,0;.1922,4.6413,0;.9521,-1.8113,0;.3521,10.8114,0;-1.9551,-1.2359,0;3.2419,11.4689,0;4.021,2.0634,0;2.9122,.4164,0;-.5317,7.9787,0;-2.311,4.168,0;5.243,7.2149,0;5.5254,5.2439,0;-1.0215,5.621,0;
Duplicates	ChEBI6731;ChEBI42894;ChEBI183824
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6731.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6731.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6731.sdf