CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI706_s0 (167)

Formula C₁₇H₂₆O₁₂

MW 422.39

InChIKey LFIATFJGPFQPKL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 12

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -3.55

logP -3.4519

PSA 184.6

MR 89.6128

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -495.05924

PM7_Total_Energy_ev -5982.24708

PM7_Electronic_Energy_ev -50088.73221

PM7_Dipole_Debye 2.5286

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.095

PM7_LUMO_Energy_ev -0.245

PM7_COSMO_Area_square_ang 382.04

PM7_COSMO_Volue_cubic_ang 459.41

PM7_Electron_Affinity_ev 0.245

PM7_Ionization_Energy_ev 10.095

PM7_Energy_Gap_ev 9.85

PM7_Global_Hardness_ev 4.925

PM7_Global_Softness_ev 0.20304568527918782

PM7_Chemical_Potential_ev -5.17

PM7_Electronigativity_ev 5.17

PM7_Back_Donation_Energy_ev -1.23125

PM7_Electrophilicity_ev 2.713593908629442

OPENEYE_Name methyl (1~{R},3~{S},4~{a}~{S},8~{S},8~{a}~{R})-3-hydroxy-1-(hydroxymethyl)-8-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,3,4,4~{a},8,8~{a}-hexahydropyrano[3,4-c]pyran-5-carboxylate

SMILES C1=C(C2CC(OC(C2C(O1)OC3C(C(C(C(O3)CO)O)O)O)CO)O)C(=O)OC

Canonical_SMILES OC[C@@H]1O[C@H](O)C[C@H]2[C@H]1[C@@H](OC=C2C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C17H26O12/c1-25-15(24)7-5-26-16(11-6(7)2-10(20)27-8(11)3-18)29-17-14(23)13(22)12(21)9(4-19)28-17/h5-6,8-14,16-23H,2-4H2,1H3

InChI_3D 1S/C17H26O12/c1-25-15(24)7-5-26-16(11-6(7)2-10(20)27-8(11)3-18)29-17-14(23)13(22)12(21)9(4-19)28-17/h5-6,8-14,16-23H,2-4H2,1H3/t6-,8+,9-,10+,11-,12-,13+,14-,16+,17+/m1/s1

AuxInfo 1/0/N:15,4,16,17,1,5,2,10,11,12,6,8,7,9,3,13,14,26,27,25,23,22,24,18,28,19,20,21,29/rA:55cCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s2s4;s5;;s7;s7;s6;s8;s4;s6;s9;;s10;s11;d3;s1s13;s10s12;s11s14;s7;s8;s9;s12;s16;s17;s3s15;s13s14;s1;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s22;s23;s24;s25;s26;s27;/rC:;.8679,.5078,0;.8679,1.5078,0;2.6012,.5067,0;1.7358,0,0;1.7371,-1.0057,0;-1.7405,-4.1581,0;-2.3891,-3.3969,0;-.7559,-3.9827,0;2.6038,-1.5046,0;-2.0497,-2.4507,0;3.4735,.0022,0;.8679,-1.5035,0;-.4166,-3.0365,0;.0019,3.0078,0;3.7279,-2.8458,0;-2.0647,-.7008,0;1.7339,2.0078,0;0,-1.0057,0;3.4748,-1.0035,0;-1.0617,-2.2657,0;-1.1359,-5.8003,0;-3.5051,-4.7449,0;.9686,-4.2802,0;4.0722,1.6466,0;4.3702,-3.6123,0;-2.0733,.2992,0;.0019,2.0078,0;.2257,-2.27,0;-.4337,.2487,0;2.2783,.8885,0;2.922,.8902,0;2.1697,-.2484,0;1.3044,-.7552,0;-2.1721,-4.4105,0;-2.8235,-3.1494,0;-.7546,-4.4827,0;2.2825,-1.8877,0;-2.5426,-2.3672,0;3.966,-.0843,0;1.1888,-1.887,0;.0171,-3.2854,0;-.4981,3.0078,0;.5019,3.0078,0;.0019,3.5078,0;3.3447,-3.167,0;4.1111,-2.5247,0;-2.5647,-.7051,0;-1.5647,-.6965,0;-1.4558,-6.1845,0;-3.998,-4.6613,0;1.1413,-4.7494,0;4.5646,1.7334,0;4.8627,-3.5257,0;-2.5085,.5454,0;

Duplicates ChEBI706_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI706_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI706_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI706_s0.sdf

Formula	C₁₇H₂₆O₁₂
MW	422.39
InChIKey	LFIATFJGPFQPKL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	12
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-3.55
logP	-3.4519
PSA	184.6
MR	89.6128
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-495.05924
PM7_Total_Energy_ev	-5982.24708
PM7_Electronic_Energy_ev	-50088.73221
PM7_Dipole_Debye	2.5286
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.095
PM7_LUMO_Energy_ev	-0.245
PM7_COSMO_Area_square_ang	382.04
PM7_COSMO_Volue_cubic_ang	459.41
PM7_Electron_Affinity_ev	0.245
PM7_Ionization_Energy_ev	10.095
PM7_Energy_Gap_ev	9.85
PM7_Global_Hardness_ev	4.925
PM7_Global_Softness_ev	0.20304568527918782
PM7_Chemical_Potential_ev	-5.17
PM7_Electronigativity_ev	5.17
PM7_Back_Donation_Energy_ev	-1.23125
PM7_Electrophilicity_ev	2.713593908629442
OPENEYE_Name	methyl (1~{R},3~{S},4~{a}~{S},8~{S},8~{a}~{R})-3-hydroxy-1-(hydroxymethyl)-8-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,3,4,4~{a},8,8~{a}-hexahydropyrano[3,4-c]pyran-5-carboxylate
SMILES	C1=C(C2CC(OC(C2C(O1)OC3C(C(C(C(O3)CO)O)O)O)CO)O)C(=O)OC
Canonical_SMILES	OC[C@@H]1O[C@H](O)C[C@H]2[C@H]1[C@@H](OC=C2C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C17H26O12/c1-25-15(24)7-5-26-16(11-6(7)2-10(20)27-8(11)3-18)29-17-14(23)13(22)12(21)9(4-19)28-17/h5-6,8-14,16-23H,2-4H2,1H3
InChI_3D	1S/C17H26O12/c1-25-15(24)7-5-26-16(11-6(7)2-10(20)27-8(11)3-18)29-17-14(23)13(22)12(21)9(4-19)28-17/h5-6,8-14,16-23H,2-4H2,1H3/t6-,8+,9-,10+,11-,12-,13+,14-,16+,17+/m1/s1
AuxInfo	1/0/N:15,4,16,17,1,5,2,10,11,12,6,8,7,9,3,13,14,26,27,25,23,22,24,18,28,19,20,21,29/rA:55cCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s2s4;s5;;s7;s7;s6;s8;s4;s6;s9;;s10;s11;d3;s1s13;s10s12;s11s14;s7;s8;s9;s12;s16;s17;s3s15;s13s14;s1;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s22;s23;s24;s25;s26;s27;/rC:;.8679,.5078,0;.8679,1.5078,0;2.6012,.5067,0;1.7358,0,0;1.7371,-1.0057,0;-1.7405,-4.1581,0;-2.3891,-3.3969,0;-.7559,-3.9827,0;2.6038,-1.5046,0;-2.0497,-2.4507,0;3.4735,.0022,0;.8679,-1.5035,0;-.4166,-3.0365,0;.0019,3.0078,0;3.7279,-2.8458,0;-2.0647,-.7008,0;1.7339,2.0078,0;0,-1.0057,0;3.4748,-1.0035,0;-1.0617,-2.2657,0;-1.1359,-5.8003,0;-3.5051,-4.7449,0;.9686,-4.2802,0;4.0722,1.6466,0;4.3702,-3.6123,0;-2.0733,.2992,0;.0019,2.0078,0;.2257,-2.27,0;-.4337,.2487,0;2.2783,.8885,0;2.922,.8902,0;2.1697,-.2484,0;1.3044,-.7552,0;-2.1721,-4.4105,0;-2.8235,-3.1494,0;-.7546,-4.4827,0;2.2825,-1.8877,0;-2.5426,-2.3672,0;3.966,-.0843,0;1.1888,-1.887,0;.0171,-3.2854,0;-.4981,3.0078,0;.5019,3.0078,0;.0019,3.5078,0;3.3447,-3.167,0;4.1111,-2.5247,0;-2.5647,-.7051,0;-1.5647,-.6965,0;-1.4558,-6.1845,0;-3.998,-4.6613,0;1.1413,-4.7494,0;4.5646,1.7334,0;4.8627,-3.5257,0;-2.5085,.5454,0;
Duplicates	ChEBI706_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI706_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI706_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI706_s0.sdf