CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181062 (96768)

Formula C₁₆H₂₆O₈

MW 346.38

InChIKey QZIOPOIUZGGXKI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 50

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.35

logP -1.0054

PSA 136.68

MR 84.143

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -327.7248

PM7_Total_Energy_ev -4678.09857

PM7_Electronic_Energy_ev -33714.57541

PM7_Dipole_Debye 5.63001

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.625

PM7_LUMO_Energy_ev -0.029

PM7_COSMO_Area_square_ang 380.19

PM7_COSMO_Volue_cubic_ang 425.4

PM7_Electron_Affinity_ev 0.029

PM7_Ionization_Energy_ev 9.625

PM7_Energy_Gap_ev 9.596

PM7_Global_Hardness_ev 4.798

PM7_Global_Softness_ev 0.20842017507294705

PM7_Chemical_Potential_ev -4.827

PM7_Electronigativity_ev 4.827

PM7_Back_Donation_Energy_ev -1.1995

PM7_Electrophilicity_ev 2.4280876406836183

OPENEYE_Name [(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (2~{E},6~{E})-8-hydroxy-2,6-dimethyl-octa-2,6-dienoate

SMILES C(=C(C(=O)OC1C(C(C(C(O1)CO)O)O)O)C)CCC(=CCO)C

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

InChI 1/C16H26O8/c1-9(6-7-17)4-3-5-10(2)15(22)24-16-14(21)13(20)12(19)11(8-18)23-16/h5-6,11-14,16-21H,3-4,7-8H2,1-2H3

InChI_3D 1S/C16H26O8/c1-9(6-7-17)4-3-5-10(2)15(22)24-16-14(21)13(20)12(19)11(8-18)23-16/h5-6,11-14,16-21H,3-4,7-8H2,1-2H3/b9-6+,10-5+/t11-,12-,13+,14-,16+/m1/s1

AuxInfo 1/0/N:12,11,13,15,1,2,14,16,4,3,9,7,6,8,5,10,22,23,20,19,21,17,18,24/rA:50cCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;s3;;s6;s6;s7;s8;s3;s4;s1;s2;s4s13;s9;d5;s9s10;s6;s7;s8;s14;s16;s5s10;s1;s2;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s21;s22;s23;/rC:1.9046,4.3177,0;2.302,7.9013,0;.9192,4.1479,0;2.9418,7.1327,0;.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.2794,4.9165,0;3.9273,7.3025,0;2.2504,5.2561,0;1.3165,7.7315,0;2.5961,6.1944,0;-2.5903,1.1954,0;-.412,3.0398,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;.331,7.5618,0;-3.5748,1.0198,0;1.2132,2.441,0;2.2245,3.9334,0;2.4749,8.3705,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-.1049,4.5966,0;.6637,5.2364,0;-.0405,5.3008,0;3.8424,7.7953,0;4.42,7.3874,0;4.0122,6.8098,0;1.7812,5.4289,0;2.7195,5.0832,0;1.4014,7.2388,0;1.2316,8.2243,0;3.0652,6.0215,0;2.1269,6.3673,0;-2.5025,.7032,0;-2.6781,1.6877,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;.1582,7.0926,0;-3.7449,.5497,0;

Duplicates ChEBI181062

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181062.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181062.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181062.sdf

Formula	C₁₆H₂₆O₈
MW	346.38
InChIKey	QZIOPOIUZGGXKI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	50
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.35
logP	-1.0054
PSA	136.68
MR	84.143
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-327.7248
PM7_Total_Energy_ev	-4678.09857
PM7_Electronic_Energy_ev	-33714.57541
PM7_Dipole_Debye	5.63001
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.625
PM7_LUMO_Energy_ev	-0.029
PM7_COSMO_Area_square_ang	380.19
PM7_COSMO_Volue_cubic_ang	425.4
PM7_Electron_Affinity_ev	0.029
PM7_Ionization_Energy_ev	9.625
PM7_Energy_Gap_ev	9.596
PM7_Global_Hardness_ev	4.798
PM7_Global_Softness_ev	0.20842017507294705
PM7_Chemical_Potential_ev	-4.827
PM7_Electronigativity_ev	4.827
PM7_Back_Donation_Energy_ev	-1.1995
PM7_Electrophilicity_ev	2.4280876406836183
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (2~{E},6~{E})-8-hydroxy-2,6-dimethyl-octa-2,6-dienoate
SMILES	C(=C(C(=O)OC1C(C(C(C(O1)CO)O)O)O)C)CCC(=CCO)C
Canonical_SMILES	OC/C=C(/CC/C=C(/C(=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)C
InChI	1/C16H26O8/c1-9(6-7-17)4-3-5-10(2)15(22)24-16-14(21)13(20)12(19)11(8-18)23-16/h5-6,11-14,16-21H,3-4,7-8H2,1-2H3
InChI_3D	1S/C16H26O8/c1-9(6-7-17)4-3-5-10(2)15(22)24-16-14(21)13(20)12(19)11(8-18)23-16/h5-6,11-14,16-21H,3-4,7-8H2,1-2H3/b9-6+,10-5+/t11-,12-,13+,14-,16+/m1/s1
AuxInfo	1/0/N:12,11,13,15,1,2,14,16,4,3,9,7,6,8,5,10,22,23,20,19,21,17,18,24/rA:50cCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;s3;;s6;s6;s7;s8;s3;s4;s1;s2;s4s13;s9;d5;s9s10;s6;s7;s8;s14;s16;s5s10;s1;s2;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s21;s22;s23;/rC:1.9046,4.3177,0;2.302,7.9013,0;.9192,4.1479,0;2.9418,7.1327,0;.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.2794,4.9165,0;3.9273,7.3025,0;2.2504,5.2561,0;1.3165,7.7315,0;2.5961,6.1944,0;-2.5903,1.1954,0;-.412,3.0398,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;.331,7.5618,0;-3.5748,1.0198,0;1.2132,2.441,0;2.2245,3.9334,0;2.4749,8.3705,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-.1049,4.5966,0;.6637,5.2364,0;-.0405,5.3008,0;3.8424,7.7953,0;4.42,7.3874,0;4.0122,6.8098,0;1.7812,5.4289,0;2.7195,5.0832,0;1.4014,7.2388,0;1.2316,8.2243,0;3.0652,6.0215,0;2.1269,6.3673,0;-2.5025,.7032,0;-2.6781,1.6877,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;.1582,7.0926,0;-3.7449,.5497,0;
Duplicates	ChEBI181062
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181062.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181062.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181062.sdf