CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190733_s0 (104637)

Formula C₂₇H₃₂O₁₂

MW 548.54

InChIKey DFBKAUYCKKZYLL-ZYMSVLFVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 12

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.12

logP 0.8497

PSA 193.19

MR 136.119

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -455.64761

PM7_Total_Energy_ev -7291.07698

PM7_Electronic_Energy_ev -73931.90687

PM7_Dipole_Debye 9.66018

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.288

PM7_LUMO_Energy_ev -1.097

PM7_COSMO_Area_square_ang 484.56

PM7_COSMO_Volue_cubic_ang 627.14

PM7_Electron_Affinity_ev 1.097

PM7_Ionization_Energy_ev 9.288

PM7_Energy_Gap_ev 8.191

PM7_Global_Hardness_ev 4.0955

PM7_Global_Softness_ev 0.24417043096081065

PM7_Chemical_Potential_ev -5.1925

PM7_Electronigativity_ev 5.1925

PM7_Back_Donation_Energy_ev -1.023875

PM7_Electrophilicity_ev 3.291668447076059

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-6-[[(3~{S})-6-allyl-10-butanoyl-3-hydroxy-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-5-yl]oxy]-3,4,5-trihydroxy-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)CCC)oc(=O)cc2CC=C

Canonical_SMILES C=CCc1cc(=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)CCC)(C)C

InChI 1/C27H32O12/c1-5-7-11-9-15(30)36-23-16(11)21(37-26-20(33)18(31)19(32)24(38-26)25(34)35)12-10-14(29)27(3,4)39-22(12)17(23)13(28)8-6-2/h5,9,14,18-20,24,26,29,31-33H,1,6-8,10H2,2-4H3,(H,34,35)/f/h34H

InChI_3D 1S/C27H32O12/c1-5-7-11-9-15(30)36-23-16(11)21(37-26-20(33)18(31)19(32)24(38-26)25(34)35)12-10-14(29)27(3,4)39-22(12)17(23)13(28)8-6-2/h5,9,14,18-20,24,26,29,31-33H,1,6-8,10H2,2-4H3,(H,34,35)/t14-,18-,19+,20-,24+,26-/m0/s1

AuxInfo 1/1/N:10,24,22,23,11,27,25,26,7,14,8,3,12,16,9,1,2,18,17,19,6,5,4,15,13,20,21,29,35,28,37,36,38,30,34,31,39,33,32/E:(3,4)(34,35)/F:10,24,22,23,11,27,25,26,7,14,8,3,12,16,9,1,2,18,17,19,6,5,4,15,13,20,21,29,35,28,37,36,38,34,30,31,39,33,32/E:(3,4)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;d2s3;s1d3;;s1d7;s7;;d10;s2;;s3;s13;s14;s15;s17;s18;s19;s16;s21;s21;;s8s11;s12;s24s26;d9;d12;d13;s4s9;s5s21;s15s20;s13;s16;s17;s18;s19;s6s20;s7;s10;s10;s11;s14;s14;s15;s16;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s34;s35;s36;s37;s38;/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;.0019,3.0078,0;.8679,2.5078,0;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;5.1995,-4.007,0;.8679,1.5078,0;3.4684,-3.0053,0;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;2.5965,2.2567,0;-.4337,.2487,0;.0019,3.5078,0;-.4311,2.7578,0;1.3009,2.7578,0;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;5.4499,-3.5742,0;4.9491,-4.4397,0;5.6323,-4.2574,0;1.3679,1.5078,0;.3679,1.5078,0;3.7188,-2.5725,0;3.218,-3.4381,0;4.0835,-3.9389,0;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;

Duplicates ChEBI190733_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190733_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190733_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190733_s0.sdf

Formula	C₂₇H₃₂O₁₂
MW	548.54
InChIKey	DFBKAUYCKKZYLL-ZYMSVLFVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	12
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.12
logP	0.8497
PSA	193.19
MR	136.119
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-455.64761
PM7_Total_Energy_ev	-7291.07698
PM7_Electronic_Energy_ev	-73931.90687
PM7_Dipole_Debye	9.66018
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.288
PM7_LUMO_Energy_ev	-1.097
PM7_COSMO_Area_square_ang	484.56
PM7_COSMO_Volue_cubic_ang	627.14
PM7_Electron_Affinity_ev	1.097
PM7_Ionization_Energy_ev	9.288
PM7_Energy_Gap_ev	8.191
PM7_Global_Hardness_ev	4.0955
PM7_Global_Softness_ev	0.24417043096081065
PM7_Chemical_Potential_ev	-5.1925
PM7_Electronigativity_ev	5.1925
PM7_Back_Donation_Energy_ev	-1.023875
PM7_Electrophilicity_ev	3.291668447076059
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-6-[[(3~{S})-6-allyl-10-butanoyl-3-hydroxy-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-5-yl]oxy]-3,4,5-trihydroxy-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)CCC)oc(=O)cc2CC=C
Canonical_SMILES	C=CCc1cc(=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)CCC)(C)C
InChI	1/C27H32O12/c1-5-7-11-9-15(30)36-23-16(11)21(37-26-20(33)18(31)19(32)24(38-26)25(34)35)12-10-14(29)27(3,4)39-22(12)17(23)13(28)8-6-2/h5,9,14,18-20,24,26,29,31-33H,1,6-8,10H2,2-4H3,(H,34,35)/f/h34H
InChI_3D	1S/C27H32O12/c1-5-7-11-9-15(30)36-23-16(11)21(37-26-20(33)18(31)19(32)24(38-26)25(34)35)12-10-14(29)27(3,4)39-22(12)17(23)13(28)8-6-2/h5,9,14,18-20,24,26,29,31-33H,1,6-8,10H2,2-4H3,(H,34,35)/t14-,18-,19+,20-,24+,26-/m0/s1
AuxInfo	1/1/N:10,24,22,23,11,27,25,26,7,14,8,3,12,16,9,1,2,18,17,19,6,5,4,15,13,20,21,29,35,28,37,36,38,30,34,31,39,33,32/E:(3,4)(34,35)/F:10,24,22,23,11,27,25,26,7,14,8,3,12,16,9,1,2,18,17,19,6,5,4,15,13,20,21,29,35,28,37,36,38,34,30,31,39,33,32/E:(3,4)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;d2s3;s1d3;;s1d7;s7;;d10;s2;;s3;s13;s14;s15;s17;s18;s19;s16;s21;s21;;s8s11;s12;s24s26;d9;d12;d13;s4s9;s5s21;s15s20;s13;s16;s17;s18;s19;s6s20;s7;s10;s10;s11;s14;s14;s15;s16;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s34;s35;s36;s37;s38;/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;.0019,3.0078,0;.8679,2.5078,0;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;5.1995,-4.007,0;.8679,1.5078,0;3.4684,-3.0053,0;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;2.5965,2.2567,0;-.4337,.2487,0;.0019,3.5078,0;-.4311,2.7578,0;1.3009,2.7578,0;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;5.4499,-3.5742,0;4.9491,-4.4397,0;5.6323,-4.2574,0;1.3679,1.5078,0;.3679,1.5078,0;3.7188,-2.5725,0;3.218,-3.4381,0;4.0835,-3.9389,0;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;
Duplicates	ChEBI190733_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190733_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190733_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190733_s0.sdf