CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2518_t1 (635)

Formula C₂₆H₃₃O₈

MW 473.54

InChIKey ZDLKKBGKTYPKQV-SHVGCRNNNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 68

Number_Heavy_Atoms 34

Number_Rings 2

Number_Bonds 69

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 8

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.82

logP 4.1616

PSA 138.2

MR 128.535

ABS 0.56

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -392.05138

PM7_Total_Energy_ev -6004.37301

PM7_Electronic_Energy_ev -59124.03515

PM7_Dipole_Debye 7.13549

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.358

PM7_LUMO_Energy_ev 2.269

PM7_COSMO_Area_square_ang 437.66

PM7_COSMO_Volue_cubic_ang 582.79

PM7_Electron_Affinity_ev -2.269

PM7_Ionization_Energy_ev 5.358

PM7_Energy_Gap_ev 7.627

PM7_Global_Hardness_ev 3.8135

PM7_Global_Softness_ev 0.2622263012980202

PM7_Chemical_Potential_ev -1.5445

PM7_Electronigativity_ev 1.5445

PM7_Back_Donation_Energy_ev -0.953375

PM7_Electrophilicity_ev 0.31276783138848824

OPENEYE_Name (1~{E},2~{R})-1-[(3~{S},5~{R})-3-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methyl-phenyl)methyl]-3,5-dimethyl-2,4,6-trioxo-cyclohexylidene]-2-methyl-butan-1-olate

SMILES c1(c(c(c(c(c1O)CC2(C(=O)C(C(=O)C(=C(C(C)CC)[O-])C2=O)C)C)O)C)OC)C(=O)CCC

Canonical_SMILES CCCC(=O)c1c(O)c(C[C@@]2(C)C(=O)[C@@H](C)C(=O)/C(=C(/[C@@H](CC)C)O)/C2=O)c(c(c1OC)C)O

InChI 1/C26H34O8/c1-8-10-16(27)17-22(31)15(20(29)13(4)23(17)34-7)11-26(6)24(32)14(5)21(30)18(25(26)33)19(28)12(3)9-2/h12,14,28-29,31H,8-11H2,1-7H3/p-1/fC26H33O8/h28h/q-1

InChI_3D 1S/C26H34O8/c1-8-10-16(27)17-22(31)15(20(29)13(4)23(17)34-7)11-26(6)24(32)14(5)21(30)18(25(26)33)19(28)12(3)9-2/h12,14,28-29,31H,8-11H2,1-7H3/b19-18+/t12-,14+,26+/m1/s1

AuxInfo 1/1/N:18,19,20,15,16,17,21,24,25,23,22,26,2,8,3,12,1,7,13,6,9,5,4,10,11,14,28,29,31,32,30,33,27,34/F:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCOOO-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;s7s8;s8;s7;s1;w7;s10s11;s2;s8;s14;;;;;s3s14;s12;s18s23;s19;s13s20s25;d11;d12;s13;s5;s6;d9;d10;s4s21;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s30;s31;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;4.5768,1.7488,0;4.8864,3.456,0;5.2255,2.5098,0;3.8985,3.6413,0;3.5923,1.9244,0;0,-1.75,0;4.9141,.8074,0;3.2531,2.8707,0;-2.3856,2.3732,0;5.8724,3.6229,0;2.1296,4.2124,0;2.5981,-3.25,0;5.5411,-1.339,0;6.882,.4504,0;-2.5995,.495,0;2.3856,2.3732,0;.866,-2.25,0;1.7321,-2.75,0;5.7196,-.355,0;5.8981,.6289,0;2.9468,1.1606,0;-.866,-2.25,0;4.2676,.0445,0;1.7328,-.0038,0;0,3.0104,0;6.2092,2.3299,0;3.5611,4.5827,0;-1.7328,-.0038,0;4.8908,3.956,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;5.9558,3.1299,0;5.7889,4.1159,0;6.3654,3.7063,0;2.5129,4.5334,0;1.7462,3.8913,0;1.8085,4.5957,0;2.8481,-2.817,0;2.3481,-3.683,0;3.0311,-3.5,0;6.0331,-1.4282,0;5.0491,-1.2497,0;5.4519,-1.8309,0;6.9713,.9424,0;6.7928,-.0415,0;7.374,.3612,0;-2.8489,.0616,0;-2.3502,.9284,0;-3.0329,.7444,0;2.1369,2.807,0;2.6343,1.9395,0;1.116,-1.817,0;.616,-2.683,0;1.4821,-3.183,0;1.9821,-2.317,0;5.2276,-.2658,0;6.2116,-.4443,0;5.9873,1.1209,0;1.7321,-.5038,0;-.433,3.2604,0;

Duplicates ChEBI2518_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2518_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2518_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2518_t1.sdf

Formula	C₂₆H₃₃O₈
MW	473.54
InChIKey	ZDLKKBGKTYPKQV-SHVGCRNNNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	68
Number_Heavy_Atoms	34
Number_Rings	2
Number_Bonds	69
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	8
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.82
logP	4.1616
PSA	138.2
MR	128.535
ABS	0.56
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-392.05138
PM7_Total_Energy_ev	-6004.37301
PM7_Electronic_Energy_ev	-59124.03515
PM7_Dipole_Debye	7.13549
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.358
PM7_LUMO_Energy_ev	2.269
PM7_COSMO_Area_square_ang	437.66
PM7_COSMO_Volue_cubic_ang	582.79
PM7_Electron_Affinity_ev	-2.269
PM7_Ionization_Energy_ev	5.358
PM7_Energy_Gap_ev	7.627
PM7_Global_Hardness_ev	3.8135
PM7_Global_Softness_ev	0.2622263012980202
PM7_Chemical_Potential_ev	-1.5445
PM7_Electronigativity_ev	1.5445
PM7_Back_Donation_Energy_ev	-0.953375
PM7_Electrophilicity_ev	0.31276783138848824
OPENEYE_Name	(1~{E},2~{R})-1-[(3~{S},5~{R})-3-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methyl-phenyl)methyl]-3,5-dimethyl-2,4,6-trioxo-cyclohexylidene]-2-methyl-butan-1-olate
SMILES	c1(c(c(c(c(c1O)CC2(C(=O)C(C(=O)C(=C(C(C)CC)[O-])C2=O)C)C)O)C)OC)C(=O)CCC
Canonical_SMILES	CCCC(=O)c1c(O)c(C[C@@]2(C)C(=O)[C@@H](C)C(=O)/C(=C(/[C@@H](CC)C)O)/C2=O)c(c(c1OC)C)O
InChI	1/C26H34O8/c1-8-10-16(27)17-22(31)15(20(29)13(4)23(17)34-7)11-26(6)24(32)14(5)21(30)18(25(26)33)19(28)12(3)9-2/h12,14,28-29,31H,8-11H2,1-7H3/p-1/fC26H33O8/h28h/q-1
InChI_3D	1S/C26H34O8/c1-8-10-16(27)17-22(31)15(20(29)13(4)23(17)34-7)11-26(6)24(32)14(5)21(30)18(25(26)33)19(28)12(3)9-2/h12,14,28-29,31H,8-11H2,1-7H3/b19-18+/t12-,14+,26+/m1/s1
AuxInfo	1/1/N:18,19,20,15,16,17,21,24,25,23,22,26,2,8,3,12,1,7,13,6,9,5,4,10,11,14,28,29,31,32,30,33,27,34/F:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCOOO-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;s7s8;s8;s7;s1;w7;s10s11;s2;s8;s14;;;;;s3s14;s12;s18s23;s19;s13s20s25;d11;d12;s13;s5;s6;d9;d10;s4s21;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s30;s31;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;4.5768,1.7488,0;4.8864,3.456,0;5.2255,2.5098,0;3.8985,3.6413,0;3.5923,1.9244,0;0,-1.75,0;4.9141,.8074,0;3.2531,2.8707,0;-2.3856,2.3732,0;5.8724,3.6229,0;2.1296,4.2124,0;2.5981,-3.25,0;5.5411,-1.339,0;6.882,.4504,0;-2.5995,.495,0;2.3856,2.3732,0;.866,-2.25,0;1.7321,-2.75,0;5.7196,-.355,0;5.8981,.6289,0;2.9468,1.1606,0;-.866,-2.25,0;4.2676,.0445,0;1.7328,-.0038,0;0,3.0104,0;6.2092,2.3299,0;3.5611,4.5827,0;-1.7328,-.0038,0;4.8908,3.956,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;5.9558,3.1299,0;5.7889,4.1159,0;6.3654,3.7063,0;2.5129,4.5334,0;1.7462,3.8913,0;1.8085,4.5957,0;2.8481,-2.817,0;2.3481,-3.683,0;3.0311,-3.5,0;6.0331,-1.4282,0;5.0491,-1.2497,0;5.4519,-1.8309,0;6.9713,.9424,0;6.7928,-.0415,0;7.374,.3612,0;-2.8489,.0616,0;-2.3502,.9284,0;-3.0329,.7444,0;2.1369,2.807,0;2.6343,1.9395,0;1.116,-1.817,0;.616,-2.683,0;1.4821,-3.183,0;1.9821,-2.317,0;5.2276,-.2658,0;6.2116,-.4443,0;5.9873,1.1209,0;1.7321,-.5038,0;-.433,3.2604,0;
Duplicates	ChEBI2518_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2518_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2518_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2518_t1.sdf