CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190819_s0 (104702)

Formula C₂₇H₃₄O₁₃

MW 566.56

InChIKey WZZSRUOJUFVYND-CSKMVECVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 7

ONatoms 13

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 0.28

logP 0.0445

PSA 213.42

MR 137.754

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -527.7395

PM7_Total_Energy_ev -7614.31856

PM7_Electronic_Energy_ev -78292.21189

PM7_Dipole_Debye 14.21988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.275

PM7_LUMO_Energy_ev -1.099

PM7_COSMO_Area_square_ang 499.89

PM7_COSMO_Volue_cubic_ang 636.33

PM7_Electron_Affinity_ev 1.099

PM7_Ionization_Energy_ev 9.275

PM7_Energy_Gap_ev 8.176

PM7_Global_Hardness_ev 4.088

PM7_Global_Softness_ev 0.2446183953033268

PM7_Chemical_Potential_ev -5.187

PM7_Electronigativity_ev 5.187

PM7_Back_Donation_Energy_ev -1.022

PM7_Electrophilicity_ev 3.290725171232877

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(3~{S})-3-hydroxy-10-[(3~{S})-3-hydroxybutanoyl]-2,2-dimethyl-8-oxo-6-propyl-3,4-dihydropyrano[3,2-g]chromen-5-yl]oxy]tetrahydropyran-2-carboxylic acid

SMILES c12c(c(c3c(c1OC4C(C(C(C(O4)C(=O)O)O)O)O)CC(C(O3)(C)C)O)C(=O)CC(C)O)oc(=O)cc2CCC

Canonical_SMILES CCCc1cc(=O)oc2c1c(O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O)c1C[C@H](O)C(Oc1c2C(=O)C[C@@H](O)C)(C)C

InChI 1/C27H34O13/c1-5-6-11-8-15(31)37-23-16(11)21(38-26-20(34)18(32)19(33)24(39-26)25(35)36)12-9-14(30)27(3,4)40-22(12)17(23)13(29)7-10(2)28/h8,10,14,18-20,24,26,28,30,32-34H,5-7,9H2,1-4H3,(H,35,36)/f/h35H

InChI_3D 1S/C27H34O13/c1-5-6-11-8-15(31)37-23-16(11)21(38-26-20(34)18(32)19(33)24(39-26)25(35)36)12-9-14(30)27(3,4)40-22(12)17(23)13(29)7-10(2)28/h8,10,14,18-20,24,26,28,30,32-34H,5-7,9H2,1-4H3,(H,35,36)/t10-,14-,18-,19+,20-,24+,26-/m0/s1

AuxInfo 1/1/N:22,23,20,21,26,24,25,7,12,27,8,3,10,14,9,1,2,16,15,17,6,5,4,13,11,18,19,39,29,35,28,37,36,38,30,34,31,40,33,32/E:(3,4)(35,36)/F:22,23,20,21,26,24,25,7,12,27,8,3,10,14,9,1,2,16,15,17,6,5,4,13,11,18,19,39,29,35,28,37,36,38,34,30,31,40,33,32/E:(3,4)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;d2s3;s1d3;;s1d7;s7;s2;;s3;s11;s12;s13;s15;s16;s17;s14;s19;s19;;;s8;s10;s22s24;s23s25;d9;d10;d11;s4s9;s5s19;s13s18;s11;s14;s15;s16;s17;s27;s6s18;s7;s12;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s34;s35;s36;s37;s38;s39;/rC:1.7358,0,0;2.6038,-1.5045,0;3.4735,.0022,0;1.7371,-1.0056,0;3.4738,-1.0059,0;2.6012,.5067,0;;.8679,.5078,0;0,-1.0056,0;2.6028,-2.5045,0;3.1677,6.218,0;4.3415,.5093,0;3.1621,4.468,0;5.2154,.0028,0;4.1522,4.6413,0;4.7918,3.8726,0;4.4514,2.9323,0;3.4612,2.759,0;5.2158,-1.0053,0;6.9394,-.7023,0;5.5565,-1.9455,0;.8679,3.5078,0;5.1995,-4.007,0;.8679,1.5078,0;3.4684,-3.0053,0;.8679,2.5078,0;4.3339,-3.5061,0;-.8653,-1.5068,0;1.7363,-3.0037,0;2.3033,6.7208,0;.8679,-1.5034,0;4.3422,-1.5069,0;2.8116,3.526,0;4.0354,6.7152,0;5.5583,.9422,0;5.6706,5.5115,0;5.6577,3.3723,0;6.175,2.6296,0;3.8331,-4.3717,0;2.5965,2.2567,0;-.4337,.2487,0;4.019,.8914,0;4.6627,.8925,0;2.6701,4.5574,0;5.7078,-.0842,0;3.9823,5.1116,0;5.1141,4.2549,0;4.4512,2.4323,0;3.6326,2.2893,0;6.8528,-.2099,0;7.0259,-1.1948,0;7.4318,-.6158,0;6.0265,-1.7752,0;5.0864,-2.1158,0;5.7268,-2.4156,0;.3679,3.5078,0;1.3679,3.5078,0;.8679,4.0078,0;5.4499,-3.5742,0;4.9491,-4.4397,0;5.6323,-4.2574,0;.3679,1.5078,0;1.3679,1.5078,0;3.7188,-2.5725,0;3.218,-3.4381,0;1.3679,2.5078,0;.3679,2.5078,0;4.5844,-3.0734,0;4.037,7.2152,0;6.0508,1.0285,0;5.6722,6.0115,0;6.0908,3.6222,0;6.4961,3.0128,0;4.0827,-4.8049,0;

Duplicates ChEBI190819_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190819_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190819_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190819_s0.sdf

Formula	C₂₇H₃₄O₁₃
MW	566.56
InChIKey	WZZSRUOJUFVYND-CSKMVECVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	7
ONatoms	13
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	0.28
logP	0.0445
PSA	213.42
MR	137.754
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-527.7395
PM7_Total_Energy_ev	-7614.31856
PM7_Electronic_Energy_ev	-78292.21189
PM7_Dipole_Debye	14.21988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.275
PM7_LUMO_Energy_ev	-1.099
PM7_COSMO_Area_square_ang	499.89
PM7_COSMO_Volue_cubic_ang	636.33
PM7_Electron_Affinity_ev	1.099
PM7_Ionization_Energy_ev	9.275
PM7_Energy_Gap_ev	8.176
PM7_Global_Hardness_ev	4.088
PM7_Global_Softness_ev	0.2446183953033268
PM7_Chemical_Potential_ev	-5.187
PM7_Electronigativity_ev	5.187
PM7_Back_Donation_Energy_ev	-1.022
PM7_Electrophilicity_ev	3.290725171232877
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(3~{S})-3-hydroxy-10-[(3~{S})-3-hydroxybutanoyl]-2,2-dimethyl-8-oxo-6-propyl-3,4-dihydropyrano[3,2-g]chromen-5-yl]oxy]tetrahydropyran-2-carboxylic acid
SMILES	c12c(c(c3c(c1OC4C(C(C(C(O4)C(=O)O)O)O)O)CC(C(O3)(C)C)O)C(=O)CC(C)O)oc(=O)cc2CCC
Canonical_SMILES	CCCc1cc(=O)oc2c1c(O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O)c1C[C@H](O)C(Oc1c2C(=O)C[C@@H](O)C)(C)C
InChI	1/C27H34O13/c1-5-6-11-8-15(31)37-23-16(11)21(38-26-20(34)18(32)19(33)24(39-26)25(35)36)12-9-14(30)27(3,4)40-22(12)17(23)13(29)7-10(2)28/h8,10,14,18-20,24,26,28,30,32-34H,5-7,9H2,1-4H3,(H,35,36)/f/h35H
InChI_3D	1S/C27H34O13/c1-5-6-11-8-15(31)37-23-16(11)21(38-26-20(34)18(32)19(33)24(39-26)25(35)36)12-9-14(30)27(3,4)40-22(12)17(23)13(29)7-10(2)28/h8,10,14,18-20,24,26,28,30,32-34H,5-7,9H2,1-4H3,(H,35,36)/t10-,14-,18-,19+,20-,24+,26-/m0/s1
AuxInfo	1/1/N:22,23,20,21,26,24,25,7,12,27,8,3,10,14,9,1,2,16,15,17,6,5,4,13,11,18,19,39,29,35,28,37,36,38,30,34,31,40,33,32/E:(3,4)(35,36)/F:22,23,20,21,26,24,25,7,12,27,8,3,10,14,9,1,2,16,15,17,6,5,4,13,11,18,19,39,29,35,28,37,36,38,34,30,31,40,33,32/E:(3,4)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;d2s3;s1d3;;s1d7;s7;s2;;s3;s11;s12;s13;s15;s16;s17;s14;s19;s19;;;s8;s10;s22s24;s23s25;d9;d10;d11;s4s9;s5s19;s13s18;s11;s14;s15;s16;s17;s27;s6s18;s7;s12;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s34;s35;s36;s37;s38;s39;/rC:1.7358,0,0;2.6038,-1.5045,0;3.4735,.0022,0;1.7371,-1.0056,0;3.4738,-1.0059,0;2.6012,.5067,0;;.8679,.5078,0;0,-1.0056,0;2.6028,-2.5045,0;3.1677,6.218,0;4.3415,.5093,0;3.1621,4.468,0;5.2154,.0028,0;4.1522,4.6413,0;4.7918,3.8726,0;4.4514,2.9323,0;3.4612,2.759,0;5.2158,-1.0053,0;6.9394,-.7023,0;5.5565,-1.9455,0;.8679,3.5078,0;5.1995,-4.007,0;.8679,1.5078,0;3.4684,-3.0053,0;.8679,2.5078,0;4.3339,-3.5061,0;-.8653,-1.5068,0;1.7363,-3.0037,0;2.3033,6.7208,0;.8679,-1.5034,0;4.3422,-1.5069,0;2.8116,3.526,0;4.0354,6.7152,0;5.5583,.9422,0;5.6706,5.5115,0;5.6577,3.3723,0;6.175,2.6296,0;3.8331,-4.3717,0;2.5965,2.2567,0;-.4337,.2487,0;4.019,.8914,0;4.6627,.8925,0;2.6701,4.5574,0;5.7078,-.0842,0;3.9823,5.1116,0;5.1141,4.2549,0;4.4512,2.4323,0;3.6326,2.2893,0;6.8528,-.2099,0;7.0259,-1.1948,0;7.4318,-.6158,0;6.0265,-1.7752,0;5.0864,-2.1158,0;5.7268,-2.4156,0;.3679,3.5078,0;1.3679,3.5078,0;.8679,4.0078,0;5.4499,-3.5742,0;4.9491,-4.4397,0;5.6323,-4.2574,0;.3679,1.5078,0;1.3679,1.5078,0;3.7188,-2.5725,0;3.218,-3.4381,0;1.3679,2.5078,0;.3679,2.5078,0;4.5844,-3.0734,0;4.037,7.2152,0;6.0508,1.0285,0;5.6722,6.0115,0;6.0908,3.6222,0;6.4961,3.0128,0;4.0827,-4.8049,0;
Duplicates	ChEBI190819_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190819_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190819_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190819_s0.sdf