CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16703 (5829)

Formula C₁₈H₃₂O₁₆

MW 504.44

InChIKey ZFTFOHBYVDOAMH-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 21

Unbranched_Chain 2

Chiral_Centers 12

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 -4.28

logP -7.5682

PSA 268.68

MR 100.617

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -675.84292

PM7_Total_Energy_ev -7366.73429

PM7_Electronic_Energy_ev -69678.38815

PM7_Dipole_Debye 3.57739

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.294

PM7_LUMO_Energy_ev 0.907

PM7_COSMO_Area_square_ang 421.51

PM7_COSMO_Volue_cubic_ang 558.66

PM7_Electron_Affinity_ev -0.907

PM7_Ionization_Energy_ev 10.294

PM7_Energy_Gap_ev 11.201

PM7_Global_Hardness_ev 5.6005

PM7_Global_Softness_ev 0.17855548611731095

PM7_Chemical_Potential_ev -4.6935

PM7_Electronigativity_ev 4.6935

PM7_Back_Donation_Energy_ev -1.400125

PM7_Electrophilicity_ev 1.9666942460494599

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

SMILES C1(C(C(OC1COC2(C(C(C(O2)COC3(C(C(C(O3)CO)O)O)CO)O)O)CO)(CO)O)O)O

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

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

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

AuxInfo 1/0/N:13,14,15,16,17,18,7,8,9,2,1,3,4,5,6,10,11,12,29,30,31,32,23,22,24,25,26,27,28,33,34,19,20,21/rA:66cCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s2;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s8s10;s7s11;s9s12;s1;s2;s3;s4;s5;s6;s10;s13;s16;s17;s18;s12s14;s11s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;-4.7427,11.2177,0;-4.184,4.8425,0;1.0015,0,0;-4.4272,10.2672,0;-3.3719,4.2564,0;-3.9359,11.8084,0;-.3065,.9518,0;-3.8755,5.7937,0;1.3133,.9518,0;-3.4256,10.2711,0;-2.562,4.8457,0;-2.7751,13.118,0;-1.1837,2.4661,0;-3.7006,7.5349,0;1.8142,1.8173,0;-2.4464,10.0683,0;-1.6494,5.2544,0;.5008,1.5426,0;-3.1209,11.2284,0;-2.8751,5.8003,0;.1814,-1.7406,0;-6.3375,10.4972,0;-5.0555,3.325,0;1.9793,-.2095,0;-4.318,9.2732,0;-2.7016,3.5143,0;2.9108,.2372,0;-2.1117,13.8663,0;2.3151,2.6828,0;-1.4672,9.8656,0;-.7367,5.663,0;-1.6849,3.3314,0;-3.6006,8.5299,0;-.4893,-.1031,0;-4.9947,11.6496,0;-4.641,5.0452,0;.9488,-.4972,0;-4.9157,10.1605,0;-3.7056,3.884,0;-4.2726,12.1781,0;-.7634,.7487,0;-4.3648,5.8964,0;-3.1492,13.4497,0;-2.4009,12.7863,0;-1.6163,2.2155,0;-.751,2.7167,0;-4.198,7.5849,0;-3.2031,7.4849,0;1.3815,2.0678,0;2.247,1.5668,0;-2.345,10.558,0;-2.5478,9.5787,0;-1.8537,5.7107,0;-1.445,4.798,0;-.2234,-2.0341,0;-6.7436,10.7889,0;-5.5555,3.3238,0;2.1331,-.6853,0;-4.7211,8.9774,0;-2.8554,3.0385,0;3.3158,.5304,0;-2.2699,14.3406,0;2.0656,3.1161,0;-1.1346,10.2389,0;-.6854,6.1604,0;

Duplicates ChEBI16703

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16703.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16703.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16703.sdf

Formula	C₁₈H₃₂O₁₆
MW	504.44
InChIKey	ZFTFOHBYVDOAMH-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	21
Unbranched_Chain	2
Chiral_Centers	12
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	-4.28
logP	-7.5682
PSA	268.68
MR	100.617
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-675.84292
PM7_Total_Energy_ev	-7366.73429
PM7_Electronic_Energy_ev	-69678.38815
PM7_Dipole_Debye	3.57739
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.294
PM7_LUMO_Energy_ev	0.907
PM7_COSMO_Area_square_ang	421.51
PM7_COSMO_Volue_cubic_ang	558.66
PM7_Electron_Affinity_ev	-0.907
PM7_Ionization_Energy_ev	10.294
PM7_Energy_Gap_ev	11.201
PM7_Global_Hardness_ev	5.6005
PM7_Global_Softness_ev	0.17855548611731095
PM7_Chemical_Potential_ev	-4.6935
PM7_Electronigativity_ev	4.6935
PM7_Back_Donation_Energy_ev	-1.400125
PM7_Electrophilicity_ev	1.9666942460494599
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R})-5-[[(2~{R},3~{S},4~{S},5~{R})-5-[[(2~{R},3~{S},4~{S},5~{R})-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-3,4-dihydroxy-2-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-2-(hydroxymethyl)tetrahydrofuran-2,3,4-triol
SMILES	C1(C(C(OC1COC2(C(C(C(O2)COC3(C(C(C(O3)CO)O)O)CO)O)O)CO)(CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)OC[C@H]1O[C@]([C@H]([C@@H]1O)O)(O)CO
InChI	1/C18H32O16/c19-1-7-10(23)14(27)17(5-21,33-7)31-3-9-12(25)15(28)18(6-22,34-9)30-2-8-11(24)13(26)16(29,4-20)32-8/h7-15,19-29H,1-6H2
InChI_3D	1S/C18H32O16/c19-1-7-10(23)14(27)17(5-21,33-7)31-3-9-12(25)15(28)18(6-22,34-9)30-2-8-11(24)13(26)16(29,4-20)32-8/h7-15,19-29H,1-6H2/t7-,8-,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-/m1/s1
AuxInfo	1/0/N:13,14,15,16,17,18,7,8,9,2,1,3,4,5,6,10,11,12,29,30,31,32,23,22,24,25,26,27,28,33,34,19,20,21/rA:66cCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s2;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s8s10;s7s11;s9s12;s1;s2;s3;s4;s5;s6;s10;s13;s16;s17;s18;s12s14;s11s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;-4.7427,11.2177,0;-4.184,4.8425,0;1.0015,0,0;-4.4272,10.2672,0;-3.3719,4.2564,0;-3.9359,11.8084,0;-.3065,.9518,0;-3.8755,5.7937,0;1.3133,.9518,0;-3.4256,10.2711,0;-2.562,4.8457,0;-2.7751,13.118,0;-1.1837,2.4661,0;-3.7006,7.5349,0;1.8142,1.8173,0;-2.4464,10.0683,0;-1.6494,5.2544,0;.5008,1.5426,0;-3.1209,11.2284,0;-2.8751,5.8003,0;.1814,-1.7406,0;-6.3375,10.4972,0;-5.0555,3.325,0;1.9793,-.2095,0;-4.318,9.2732,0;-2.7016,3.5143,0;2.9108,.2372,0;-2.1117,13.8663,0;2.3151,2.6828,0;-1.4672,9.8656,0;-.7367,5.663,0;-1.6849,3.3314,0;-3.6006,8.5299,0;-.4893,-.1031,0;-4.9947,11.6496,0;-4.641,5.0452,0;.9488,-.4972,0;-4.9157,10.1605,0;-3.7056,3.884,0;-4.2726,12.1781,0;-.7634,.7487,0;-4.3648,5.8964,0;-3.1492,13.4497,0;-2.4009,12.7863,0;-1.6163,2.2155,0;-.751,2.7167,0;-4.198,7.5849,0;-3.2031,7.4849,0;1.3815,2.0678,0;2.247,1.5668,0;-2.345,10.558,0;-2.5478,9.5787,0;-1.8537,5.7107,0;-1.445,4.798,0;-.2234,-2.0341,0;-6.7436,10.7889,0;-5.5555,3.3238,0;2.1331,-.6853,0;-4.7211,8.9774,0;-2.8554,3.0385,0;3.3158,.5304,0;-2.2699,14.3406,0;2.0656,3.1161,0;-1.1346,10.2389,0;-.6854,6.1604,0;
Duplicates	ChEBI16703
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16703.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16703.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16703.sdf