CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180734_s0 (96519)

Formula C₂₀H₃₀O₁₃

MW 478.45

InChIKey YFKTUCLAEHYWLL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 64

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 10

ONatoms 13

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -2.63

logP -3.7548

PSA 212.67

MR 105.951

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -519.23117

PM7_Total_Energy_ev -6699.45563

PM7_Electronic_Energy_ev -55686.96817

PM7_Dipole_Debye 2.94493

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.152

PM7_LUMO_Energy_ev -1.493

PM7_COSMO_Area_square_ang 478.18

PM7_COSMO_Volue_cubic_ang 538.91

PM7_Electron_Affinity_ev 1.493

PM7_Ionization_Energy_ev 10.152

PM7_Energy_Gap_ev 8.659

PM7_Global_Hardness_ev 4.3295

PM7_Global_Softness_ev 0.23097355352812102

PM7_Chemical_Potential_ev -5.8225

PM7_Electronigativity_ev 5.8225

PM7_Back_Donation_Energy_ev -1.082375

PM7_Electrophilicity_ev 3.9151756842591525

OPENEYE_Name [(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl] (2~{E},4~{E})-2-methyl-6-oxo-hepta-2,4-dienoate

SMILES C(=CC(=O)C)C=C(C(=O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C

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

InChI 1/C20H30O13/c1-8(4-3-5-9(2)22)18(29)33-20-17(28)15(26)13(24)11(32-20)7-30-19-16(27)14(25)12(23)10(6-21)31-19/h3-5,10-17,19-21,23-28H,6-7H2,1-2H3

InChI_3D 1S/C20H30O13/c1-8(4-3-5-9(2)22)18(29)33-20-17(28)15(26)13(24)11(32-20)7-30-19-16(27)14(25)12(23)10(6-21)31-19/h3-5,10-17,19-21,23-28H,6-7H2,1-2H3/b5-3+,8-4+/t10-,11+,12-,13+,14-,15-,16-,17-,19-,20-/m0/s1

AuxInfo 1/0/N:17,18,1,3,2,19,20,4,5,13,14,10,9,8,7,12,11,6,16,15,31,21,28,27,26,25,30,29,22,33,24,23,32/rA:63cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;w3;s2;s4;;;s7;s8;s7;s8;s10;s9;s11;s12;s4;s5;s13;s14;d5;d6;s14s15;s13s16;s7;s8;s9;s10;s11;s12;s19;s6s15;s16s20;s1;s2;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s25;s26;s27;s28;s29;s30;s31;/rC:2.5444,3.5492,0;3.5299,3.7189,0;1.9046,4.3177,0;.9192,4.1479,0;4.1697,2.9504,0;.5734,3.2096,0;;-6.2943,.8339,0;-.8675,.4975,0;-6.3031,1.8339,0;.8675,.4975,0;-5.4268,.3365,0;-5.4356,2.3417,0;-.8675,1.5027,0;.8675,1.5027,0;-4.5592,.8443,0;.2794,4.9165,0;3.8239,2.012,0;-4.324,3.6932,0;-2.5903,1.1954,0;5.1551,3.1201,0;-.412,3.0398,0;0,2.0104,0;-4.5592,1.8494,0;1.1236,-1.3417,0;-6.8848,-.8135,0;-1.4629,-1.1481,0;-8.0241,1.5166,0;2.5912,.7997,0;-4.2953,-.9985,0;-3.6887,4.4656,0;1.2132,2.441,0;-3.5748,1.0198,0;2.3716,3.08,0;3.7028,4.1881,0;2.0775,4.7869,0;-.321,-.3833,0;-6.7873,.9174,0;-1.36,.5838,0;-6.4774,2.3026,0;1.0376,.0273,0;-5.7467,-.0478,0;-5.76,2.7221,0;-1.0404,1.9719,0;1.3597,1.4149,0;-4.3864,.3751,0;-.1049,4.5966,0;.6637,5.2364,0;-.0405,5.3008,0;4.2931,1.8392,0;3.3548,2.1849,0;3.6511,1.5428,0;-4.7101,4.0109,0;-3.9378,3.3756,0;-2.5025,.7032,0;-2.6781,1.6877,0;.9521,-1.8113,0;-7.3767,-.9027,0;-1.9551,-1.2359,0;-8.3485,1.897,0;2.9122,.4164,0;-4.464,-1.4692,0;-3.8644,4.9337,0;

Duplicates ChEBI180734_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180734_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180734_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180734_s0.sdf

Formula	C₂₀H₃₀O₁₃
MW	478.45
InChIKey	YFKTUCLAEHYWLL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	64
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	10
ONatoms	13
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-2.63
logP	-3.7548
PSA	212.67
MR	105.951
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-519.23117
PM7_Total_Energy_ev	-6699.45563
PM7_Electronic_Energy_ev	-55686.96817
PM7_Dipole_Debye	2.94493
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.152
PM7_LUMO_Energy_ev	-1.493
PM7_COSMO_Area_square_ang	478.18
PM7_COSMO_Volue_cubic_ang	538.91
PM7_Electron_Affinity_ev	1.493
PM7_Ionization_Energy_ev	10.152
PM7_Energy_Gap_ev	8.659
PM7_Global_Hardness_ev	4.3295
PM7_Global_Softness_ev	0.23097355352812102
PM7_Chemical_Potential_ev	-5.8225
PM7_Electronigativity_ev	5.8225
PM7_Back_Donation_Energy_ev	-1.082375
PM7_Electrophilicity_ev	3.9151756842591525
OPENEYE_Name	[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl] (2~{E},4~{E})-2-methyl-6-oxo-hepta-2,4-dienoate
SMILES	C(=CC(=O)C)C=C(C(=O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C
Canonical_SMILES	OC[C@@H]1O[C@H](OC[C@H]2O[C@@H](OC(=O)/C(=C/C=C/C(=O)C)/C)[C@H]([C@H]([C@@H]2O)O)O)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C20H30O13/c1-8(4-3-5-9(2)22)18(29)33-20-17(28)15(26)13(24)11(32-20)7-30-19-16(27)14(25)12(23)10(6-21)31-19/h3-5,10-17,19-21,23-28H,6-7H2,1-2H3
InChI_3D	1S/C20H30O13/c1-8(4-3-5-9(2)22)18(29)33-20-17(28)15(26)13(24)11(32-20)7-30-19-16(27)14(25)12(23)10(6-21)31-19/h3-5,10-17,19-21,23-28H,6-7H2,1-2H3/b5-3+,8-4+/t10-,11+,12-,13+,14-,15-,16-,17-,19-,20-/m0/s1
AuxInfo	1/0/N:17,18,1,3,2,19,20,4,5,13,14,10,9,8,7,12,11,6,16,15,31,21,28,27,26,25,30,29,22,33,24,23,32/rA:63cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;w3;s2;s4;;;s7;s8;s7;s8;s10;s9;s11;s12;s4;s5;s13;s14;d5;d6;s14s15;s13s16;s7;s8;s9;s10;s11;s12;s19;s6s15;s16s20;s1;s2;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s25;s26;s27;s28;s29;s30;s31;/rC:2.5444,3.5492,0;3.5299,3.7189,0;1.9046,4.3177,0;.9192,4.1479,0;4.1697,2.9504,0;.5734,3.2096,0;;-6.2943,.8339,0;-.8675,.4975,0;-6.3031,1.8339,0;.8675,.4975,0;-5.4268,.3365,0;-5.4356,2.3417,0;-.8675,1.5027,0;.8675,1.5027,0;-4.5592,.8443,0;.2794,4.9165,0;3.8239,2.012,0;-4.324,3.6932,0;-2.5903,1.1954,0;5.1551,3.1201,0;-.412,3.0398,0;0,2.0104,0;-4.5592,1.8494,0;1.1236,-1.3417,0;-6.8848,-.8135,0;-1.4629,-1.1481,0;-8.0241,1.5166,0;2.5912,.7997,0;-4.2953,-.9985,0;-3.6887,4.4656,0;1.2132,2.441,0;-3.5748,1.0198,0;2.3716,3.08,0;3.7028,4.1881,0;2.0775,4.7869,0;-.321,-.3833,0;-6.7873,.9174,0;-1.36,.5838,0;-6.4774,2.3026,0;1.0376,.0273,0;-5.7467,-.0478,0;-5.76,2.7221,0;-1.0404,1.9719,0;1.3597,1.4149,0;-4.3864,.3751,0;-.1049,4.5966,0;.6637,5.2364,0;-.0405,5.3008,0;4.2931,1.8392,0;3.3548,2.1849,0;3.6511,1.5428,0;-4.7101,4.0109,0;-3.9378,3.3756,0;-2.5025,.7032,0;-2.6781,1.6877,0;.9521,-1.8113,0;-7.3767,-.9027,0;-1.9551,-1.2359,0;-8.3485,1.897,0;2.9122,.4164,0;-4.464,-1.4692,0;-3.8644,4.9337,0;
Duplicates	ChEBI180734_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180734_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180734_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180734_s0.sdf