CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193563 (106891)

Formula C₁₈H₃₂O₁₆

MW 504.44

InChIKey UVEIHXHNEIMXTD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 2

Number_Bonds 67

Rotat_Bonds 24

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 16

HB_Donor 11

HB_Acceptor 12

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -4.76

logP -7.7256

PSA 276.52

MR 101.808

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -671.10856

PM7_Total_Energy_ev -7366.32776

PM7_Electronic_Energy_ev -70715.78263

PM7_Dipole_Debye 6.95803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.904

PM7_LUMO_Energy_ev 0.312

PM7_COSMO_Area_square_ang 415.98

PM7_COSMO_Volue_cubic_ang 554.08

PM7_Electron_Affinity_ev -0.312

PM7_Ionization_Energy_ev 9.904

PM7_Energy_Gap_ev 10.216

PM7_Global_Hardness_ev 5.108

PM7_Global_Softness_ev 0.19577133907595928

PM7_Chemical_Potential_ev -4.796

PM7_Electronigativity_ev 4.796

PM7_Back_Donation_Energy_ev -1.277

PM7_Electrophilicity_ev 2.251528582615505

OPENEYE_Name (3~{S},4~{R},5~{R})-1-[(2~{R},3~{S},4~{S},5~{R})-2-[[(2~{R},3~{S},4~{S},5~{R})-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3,4,5,6-tetrahydroxy-hexan-2-one

SMILES C(=O)(COC1(C(C(C(O1)CO)O)O)COC2(C(C(C(O2)CO)O)O)CO)C(C(C(CO)O)O)O

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

InChI 1/C18H32O16/c19-1-7(23)11(25)12(26)8(24)4-31-18(16(30)14(28)10(3-21)34-18)6-32-17(5-22)15(29)13(27)9(2-20)33-17/h7,9-16,19-23,25-30H,1-6H2

InChI_3D 1S/C18H32O16/c19-1-7(23)11(25)12(26)8(24)4-31-18(16(30)14(28)10(3-21)34-18)6-32-17(5-22)15(29)13(27)9(2-20)33-17/h7,9-16,19-23,25-30H,1-6H2/t7-,9-,10-,11-,12-,13-,14-,15+,16+,17-,18-/m1/s1

AuxInfo 1/0/N:15,12,11,10,14,13,17,1,7,6,18,16,3,2,5,4,9,8,29,27,26,28,31,19,32,30,23,22,25,24,33,34,21,20/rA:66cCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s4;s5;s1;s6;s7;s8;s9;;s1;s15;s16s17;d1;s6s8;s7s9;s2;s3;s4;s5;s11;s12;s14;s15;s16;s17;s18;s8s10;s9s13;s2;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:4.7364,-.5794,0;;2.3815,5.6024,0;1.0015,0,0;2.2775,4.6064,0;-.3065,.9518,0;3.36,5.8084,0;1.3133,.9518,0;3.1918,4.1974,0;3.8236,-.1711,0;-1.1837,2.4661,0;4.9572,6.5236,0;1.8142,1.8173,0;4.0005,3.6093,0;5.1476,-4.5582,0;4.8392,-1.5741,0;5.0448,-3.5635,0;4.942,-2.5688,0;5.5465,.007,0;.5008,1.5426,0;3.8637,4.9441,0;.1814,-1.7406,0;.6315,5.6028,0;1.9793,-.2095,0;1.9676,3.6556,0;-1.6849,3.3314,0;5.8699,6.9322,0;4.8093,3.0212,0;5.2504,-5.5529,0;5.8339,-1.4713,0;6.0395,-3.4607,0;3.9473,-2.6716,0;2.9108,.2372,0;2.3151,2.6828,0;-.4893,-.1031,0;2.3298,6.0998,0;.9488,-.4972,0;1.7884,4.7104,0;-.7634,.7487,0;3.2054,6.284,0;3.6194,-.6275,0;4.0278,.2853,0;-1.6163,2.2155,0;-.751,2.7167,0;4.7529,6.9799,0;5.1615,6.0672,0;1.3815,2.0678,0;2.247,1.5668,0;4.2946,4.0137,0;3.7065,3.2049,0;4.6503,-4.6096,0;5.645,-4.5068,0;4.3419,-1.6255,0;4.5475,-3.6149,0;5.4394,-2.5174,0;-.2234,-2.0341,0;.3816,6.0359,0;2.1331,-.6853,0;1.4784,3.5521,0;-2.1849,3.3307,0;5.9211,7.4296,0;5.2662,3.2244,0;4.8454,-5.8461,0;6.0381,-1.0149,0;6.3327,-3.8657,0;3.6541,-2.2666,0;

Duplicates ChEBI193563

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193563.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193563.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193563.sdf

Formula	C₁₈H₃₂O₁₆
MW	504.44
InChIKey	UVEIHXHNEIMXTD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	2
Number_Bonds	67
Rotat_Bonds	24
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	16
HB_Donor	11
HB_Acceptor	12
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-4.76
logP	-7.7256
PSA	276.52
MR	101.808
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-671.10856
PM7_Total_Energy_ev	-7366.32776
PM7_Electronic_Energy_ev	-70715.78263
PM7_Dipole_Debye	6.95803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.904
PM7_LUMO_Energy_ev	0.312
PM7_COSMO_Area_square_ang	415.98
PM7_COSMO_Volue_cubic_ang	554.08
PM7_Electron_Affinity_ev	-0.312
PM7_Ionization_Energy_ev	9.904
PM7_Energy_Gap_ev	10.216
PM7_Global_Hardness_ev	5.108
PM7_Global_Softness_ev	0.19577133907595928
PM7_Chemical_Potential_ev	-4.796
PM7_Electronigativity_ev	4.796
PM7_Back_Donation_Energy_ev	-1.277
PM7_Electrophilicity_ev	2.251528582615505
OPENEYE_Name	(3~{S},4~{R},5~{R})-1-[(2~{R},3~{S},4~{S},5~{R})-2-[[(2~{R},3~{S},4~{S},5~{R})-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3,4,5,6-tetrahydroxy-hexan-2-one
SMILES	C(=O)(COC1(C(C(C(O1)CO)O)O)COC2(C(C(C(O2)CO)O)O)CO)C(C(C(CO)O)O)O
Canonical_SMILES	OC[C@H]([C@H]([C@@H](C(=O)CO[C@]1(CO[C@]2(CO)O[C@@H]([C@H]([C@@H]2O)O)CO)O[C@@H]([C@H]([C@@H]1O)O)CO)O)O)O
InChI	1/C18H32O16/c19-1-7(23)11(25)12(26)8(24)4-31-18(16(30)14(28)10(3-21)34-18)6-32-17(5-22)15(29)13(27)9(2-20)33-17/h7,9-16,19-23,25-30H,1-6H2
InChI_3D	1S/C18H32O16/c19-1-7(23)11(25)12(26)8(24)4-31-18(16(30)14(28)10(3-21)34-18)6-32-17(5-22)15(29)13(27)9(2-20)33-17/h7,9-16,19-23,25-30H,1-6H2/t7-,9-,10-,11-,12-,13-,14-,15+,16+,17-,18-/m1/s1
AuxInfo	1/0/N:15,12,11,10,14,13,17,1,7,6,18,16,3,2,5,4,9,8,29,27,26,28,31,19,32,30,23,22,25,24,33,34,21,20/rA:66cCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s4;s5;s1;s6;s7;s8;s9;;s1;s15;s16s17;d1;s6s8;s7s9;s2;s3;s4;s5;s11;s12;s14;s15;s16;s17;s18;s8s10;s9s13;s2;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:4.7364,-.5794,0;;2.3815,5.6024,0;1.0015,0,0;2.2775,4.6064,0;-.3065,.9518,0;3.36,5.8084,0;1.3133,.9518,0;3.1918,4.1974,0;3.8236,-.1711,0;-1.1837,2.4661,0;4.9572,6.5236,0;1.8142,1.8173,0;4.0005,3.6093,0;5.1476,-4.5582,0;4.8392,-1.5741,0;5.0448,-3.5635,0;4.942,-2.5688,0;5.5465,.007,0;.5008,1.5426,0;3.8637,4.9441,0;.1814,-1.7406,0;.6315,5.6028,0;1.9793,-.2095,0;1.9676,3.6556,0;-1.6849,3.3314,0;5.8699,6.9322,0;4.8093,3.0212,0;5.2504,-5.5529,0;5.8339,-1.4713,0;6.0395,-3.4607,0;3.9473,-2.6716,0;2.9108,.2372,0;2.3151,2.6828,0;-.4893,-.1031,0;2.3298,6.0998,0;.9488,-.4972,0;1.7884,4.7104,0;-.7634,.7487,0;3.2054,6.284,0;3.6194,-.6275,0;4.0278,.2853,0;-1.6163,2.2155,0;-.751,2.7167,0;4.7529,6.9799,0;5.1615,6.0672,0;1.3815,2.0678,0;2.247,1.5668,0;4.2946,4.0137,0;3.7065,3.2049,0;4.6503,-4.6096,0;5.645,-4.5068,0;4.3419,-1.6255,0;4.5475,-3.6149,0;5.4394,-2.5174,0;-.2234,-2.0341,0;.3816,6.0359,0;2.1331,-.6853,0;1.4784,3.5521,0;-2.1849,3.3307,0;5.9211,7.4296,0;5.2662,3.2244,0;4.8454,-5.8461,0;6.0381,-1.0149,0;6.3327,-3.8657,0;3.6541,-2.2666,0;
Duplicates	ChEBI193563
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193563.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193563.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193563.sdf