CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186302_s0 (100847)

Formula C₂₉H₂₆O₁₅

MW 614.52

InChIKey QAVVLMYACCQGJA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 44

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 15

HB_Donor 8

HB_Acceptor 11

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 0.08

logP 1.0059

PSA 249.97

MR 146.501

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -527.23687

PM7_Total_Energy_ev -8340.94205

PM7_Electronic_Energy_ev -83093.32906

PM7_Dipole_Debye 3.93366

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.196

PM7_LUMO_Energy_ev -1.048

PM7_COSMO_Area_square_ang 521.05

PM7_COSMO_Volue_cubic_ang 671.37

PM7_Electron_Affinity_ev 1.048

PM7_Ionization_Energy_ev 9.196

PM7_Energy_Gap_ev 8.148

PM7_Global_Hardness_ev 4.074

PM7_Global_Softness_ev 0.24545900834560627

PM7_Chemical_Potential_ev -5.122

PM7_Electronigativity_ev 5.122

PM7_Back_Donation_Energy_ev -1.0185

PM7_Electrophilicity_ev 3.2197943053510065

OPENEYE_Name [(2~{S},3~{S},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-[[(~{E})-3-phenylprop-2-enoyl]oxymethyl]-2-(3,4,5-trihydroxybenzoyl)oxy-tetrahydropyran-3-yl] 3,4,5-trihydroxybenzoate

SMILES c1ccc(cc1)C=CC(=O)OCC2C(C(C(C(O2)OC(=O)c3cc(c(c(c3)O)O)O)OC(=O)c4cc(c(c(c4)O)O)O)O)O

Canonical_SMILES O=C(/C=C/c1ccccc1)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@H]([C@@H]1O)O)OC(=O)c1cc(O)c(c(c1)O)O

InChI 1/C29H26O15/c30-16-8-14(9-17(31)22(16)35)27(39)43-26-25(38)24(37)20(12-41-21(34)7-6-13-4-2-1-3-5-13)42-29(26)44-28(40)15-10-18(32)23(36)19(33)11-15/h1-11,20,24-26,29-33,35-38H,12H2

InChI_3D 1S/C29H26O15/c30-16-8-14(9-17(31)22(16)35)27(39)43-26-25(38)24(37)20(12-41-21(34)7-6-13-4-2-1-3-5-13)42-29(26)44-28(40)15-10-18(32)23(36)19(33)11-15/h1-11,20,24-26,29-33,35-38H,12H2/b7-6+/t20-,24-,25+,26+,29+/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,19,20,6,7,8,9,29,10,11,12,13,14,15,16,27,23,17,18,25,24,26,21,22,28,34,35,36,37,32,38,39,41,40,30,31,44,33,42,43/E:(2,3)(4,5)(8,9)(10,11)(16,17)(18,19)(30,31)(32,33)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d4s5;d6s7;d8s9;s6;d7;s8;d9;d13s14;d15s16;s10;w19;s11;s12;s20;;s24;s24;s25;s26;s27;d21;d22;d23;s27s28;s13;s14;s15;s16;s17;s18;s24;s25;s21s26;s22s28;s23s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s20;s24;s25;s26;s27;s28;s29;s29;s34;s35;s36;s37;s38;s39;s40;s41;/rC:-8.2032,-1.5651,0;-7.8658,-.6237,0;-7.5611,-2.3317,0;-6.8762,-.4472,0;-6.5715,-2.1552,0;4.8581,-.5628,0;4.5584,1.1461,0;.2771,4.9147,0;1.9052,4.3149,0;-6.224,-1.2121,0;4.2182,.2057,0;.9192,4.1479,0;5.8482,-.3892,0;5.5485,1.3197,0;.6247,5.8579,0;2.2527,5.2581,0;6.1984,.5529,0;1.6142,6.0344,0;-5.2396,-1.0365,0;-4.8994,-.0961,0;3.2333,.0331,0;.5734,3.2096,0;-3.9149,.0795,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;2.8903,-.9063,0;-.412,3.0398,0;-3.2707,-.6853,0;0,2.0104,0;6.4879,-1.1578,0;5.8887,2.2601,0;-.0174,6.6246,0;3.2387,5.4249,0;7.1834,.7256,0;1.9599,6.9727,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-3.5748,1.0198,0;-8.6954,-1.6528,0;-8.1885,-.2418,0;-7.7319,-2.8017,0;-6.7075,.0235,0;-6.2505,-2.5386,0;4.6859,-1.0322,0;4.2369,1.529,0;-.2155,4.8291,0;2.2245,3.9301,0;-4.9174,-1.4189,0;-5.2216,.2863,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.5025,.7032,0;-2.6781,1.6877,0;6.3151,-1.6269,0;6.3809,2.3479,0;-.5099,6.5382,0;3.4129,5.8936,0;7.5044,.3423,0;1.64,7.357,0;.9521,-1.8113,0;-1.1407,-1.5305,0;

Duplicates ChEBI186302_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186302_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186302_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186302_s0.sdf

Formula	C₂₉H₂₆O₁₅
MW	614.52
InChIKey	QAVVLMYACCQGJA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	44
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	15
HB_Donor	8
HB_Acceptor	11
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	0.08
logP	1.0059
PSA	249.97
MR	146.501
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-527.23687
PM7_Total_Energy_ev	-8340.94205
PM7_Electronic_Energy_ev	-83093.32906
PM7_Dipole_Debye	3.93366
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.196
PM7_LUMO_Energy_ev	-1.048
PM7_COSMO_Area_square_ang	521.05
PM7_COSMO_Volue_cubic_ang	671.37
PM7_Electron_Affinity_ev	1.048
PM7_Ionization_Energy_ev	9.196
PM7_Energy_Gap_ev	8.148
PM7_Global_Hardness_ev	4.074
PM7_Global_Softness_ev	0.24545900834560627
PM7_Chemical_Potential_ev	-5.122
PM7_Electronigativity_ev	5.122
PM7_Back_Donation_Energy_ev	-1.0185
PM7_Electrophilicity_ev	3.2197943053510065
OPENEYE_Name	[(2~{S},3~{S},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-[[(~{E})-3-phenylprop-2-enoyl]oxymethyl]-2-(3,4,5-trihydroxybenzoyl)oxy-tetrahydropyran-3-yl] 3,4,5-trihydroxybenzoate
SMILES	c1ccc(cc1)C=CC(=O)OCC2C(C(C(C(O2)OC(=O)c3cc(c(c(c3)O)O)O)OC(=O)c4cc(c(c(c4)O)O)O)O)O
Canonical_SMILES	O=C(/C=C/c1ccccc1)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@H]([C@@H]1O)O)OC(=O)c1cc(O)c(c(c1)O)O
InChI	1/C29H26O15/c30-16-8-14(9-17(31)22(16)35)27(39)43-26-25(38)24(37)20(12-41-21(34)7-6-13-4-2-1-3-5-13)42-29(26)44-28(40)15-10-18(32)23(36)19(33)11-15/h1-11,20,24-26,29-33,35-38H,12H2
InChI_3D	1S/C29H26O15/c30-16-8-14(9-17(31)22(16)35)27(39)43-26-25(38)24(37)20(12-41-21(34)7-6-13-4-2-1-3-5-13)42-29(26)44-28(40)15-10-18(32)23(36)19(33)11-15/h1-11,20,24-26,29-33,35-38H,12H2/b7-6+/t20-,24-,25+,26+,29+/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,19,20,6,7,8,9,29,10,11,12,13,14,15,16,27,23,17,18,25,24,26,21,22,28,34,35,36,37,32,38,39,41,40,30,31,44,33,42,43/E:(2,3)(4,5)(8,9)(10,11)(16,17)(18,19)(30,31)(32,33)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d4s5;d6s7;d8s9;s6;d7;s8;d9;d13s14;d15s16;s10;w19;s11;s12;s20;;s24;s24;s25;s26;s27;d21;d22;d23;s27s28;s13;s14;s15;s16;s17;s18;s24;s25;s21s26;s22s28;s23s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s20;s24;s25;s26;s27;s28;s29;s29;s34;s35;s36;s37;s38;s39;s40;s41;/rC:-8.2032,-1.5651,0;-7.8658,-.6237,0;-7.5611,-2.3317,0;-6.8762,-.4472,0;-6.5715,-2.1552,0;4.8581,-.5628,0;4.5584,1.1461,0;.2771,4.9147,0;1.9052,4.3149,0;-6.224,-1.2121,0;4.2182,.2057,0;.9192,4.1479,0;5.8482,-.3892,0;5.5485,1.3197,0;.6247,5.8579,0;2.2527,5.2581,0;6.1984,.5529,0;1.6142,6.0344,0;-5.2396,-1.0365,0;-4.8994,-.0961,0;3.2333,.0331,0;.5734,3.2096,0;-3.9149,.0795,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;2.8903,-.9063,0;-.412,3.0398,0;-3.2707,-.6853,0;0,2.0104,0;6.4879,-1.1578,0;5.8887,2.2601,0;-.0174,6.6246,0;3.2387,5.4249,0;7.1834,.7256,0;1.9599,6.9727,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-3.5748,1.0198,0;-8.6954,-1.6528,0;-8.1885,-.2418,0;-7.7319,-2.8017,0;-6.7075,.0235,0;-6.2505,-2.5386,0;4.6859,-1.0322,0;4.2369,1.529,0;-.2155,4.8291,0;2.2245,3.9301,0;-4.9174,-1.4189,0;-5.2216,.2863,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.5025,.7032,0;-2.6781,1.6877,0;6.3151,-1.6269,0;6.3809,2.3479,0;-.5099,6.5382,0;3.4129,5.8936,0;7.5044,.3423,0;1.64,7.357,0;.9521,-1.8113,0;-1.1407,-1.5305,0;
Duplicates	ChEBI186302_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186302_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186302_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186302_s0.sdf