CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192048_s0 (105740)

Formula C₂₉H₂₆O₁₅

MW 614.52

InChIKey AKNNKSLRUQXXCZ-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 -525.22292

PM7_Total_Energy_ev -8340.67926

PM7_Electronic_Energy_ev -83853.05256

PM7_Dipole_Debye 2.46411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.269

PM7_LUMO_Energy_ev -1.171

PM7_COSMO_Area_square_ang 490.5

PM7_COSMO_Volue_cubic_ang 677.17

PM7_Electron_Affinity_ev 1.171

PM7_Ionization_Energy_ev 9.269

PM7_Energy_Gap_ev 8.098

PM7_Global_Hardness_ev 4.049

PM7_Global_Softness_ev 0.24697456162015313

PM7_Chemical_Potential_ev -5.22

PM7_Electronigativity_ev 5.22

PM7_Back_Donation_Energy_ev -1.01225

PM7_Electrophilicity_ev 3.36483082242529

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

SMILES c1ccc(cc1)C=CC(=O)OC2C(C(C(OC2OC(=O)c3cc(c(c(c3)O)O)O)COC(=O)c4cc(c(c(c4)O)O)O)O)O

Canonical_SMILES O=C(O[C@@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)COC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)/C=Cc1ccccc1

InChI 1/C29H26O15/c30-16-8-14(9-17(31)22(16)35)27(39)41-12-20-24(37)25(38)26(43-21(34)7-6-13-4-2-1-3-5-13)29(42-20)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)41-12-20-24(37)25(38)26(43-21(34)7-6-13-4-2-1-3-5-13)29(42-20)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:1,2,3,4,5,19,20,8,9,6,7,29,10,12,11,15,16,13,14,27,23,18,17,25,24,26,22,21,28,36,37,34,35,32,39,38,41,40,31,30,43,33,44,42/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;s21s28;s22s29;s23s26;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:7.8254,-.041,0;7.1856,.7275,0;7.4852,-.9814,0;6.1955,.5539,0;6.4951,-1.155,0;.2771,4.9147,0;1.9052,4.3149,0;-5.2369,-1.0375,0;-5.5415,.6706,0;5.8453,-.3882,0;.9192,4.1479,0;-4.8994,-.0961,0;.6247,5.8579,0;2.2527,5.2581,0;-6.2264,-1.214,0;-6.5311,.4941,0;1.6142,6.0344,0;-6.8786,-.4491,0;4.8603,-.5609,0;4.2182,.2057,0;.5734,3.2096,0;-3.9149,.0795,0;3.2333,.0331,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;-.412,3.0398,0;-3.2707,-.6853,0;2.8903,-.9063,0;0,2.0104,0;-.0174,6.6246,0;3.2387,5.4249,0;-6.5638,-2.1553,0;-7.1731,1.2607,0;1.9599,6.9727,0;-7.863,-.6247,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.2132,2.441,0;-3.5748,1.0198,0;2.5912,.7997,0;8.3179,.0453,0;7.3578,1.1969,0;7.8068,-1.3643,0;5.8756,.9382,0;6.3251,-1.6252,0;-.2155,4.8291,0;2.2245,3.9301,0;-4.9142,-1.4194,0;-5.3707,1.1405,0;4.6888,-1.0306,0;4.3897,.6754,0;-.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;-.5099,6.5382,0;3.4129,5.8936,0;-6.2406,-2.5368,0;-7.6656,1.1744,0;1.64,7.357,0;-8.0331,-1.0949,0;.9521,-1.8113,0;-1.1407,-1.5305,0;

Duplicates ChEBI192048_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192048_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192048_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192048_s0.sdf

Formula	C₂₉H₂₆O₁₅
MW	614.52
InChIKey	AKNNKSLRUQXXCZ-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	-525.22292
PM7_Total_Energy_ev	-8340.67926
PM7_Electronic_Energy_ev	-83853.05256
PM7_Dipole_Debye	2.46411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.269
PM7_LUMO_Energy_ev	-1.171
PM7_COSMO_Area_square_ang	490.5
PM7_COSMO_Volue_cubic_ang	677.17
PM7_Electron_Affinity_ev	1.171
PM7_Ionization_Energy_ev	9.269
PM7_Energy_Gap_ev	8.098
PM7_Global_Hardness_ev	4.049
PM7_Global_Softness_ev	0.24697456162015313
PM7_Chemical_Potential_ev	-5.22
PM7_Electronigativity_ev	5.22
PM7_Back_Donation_Energy_ev	-1.01225
PM7_Electrophilicity_ev	3.36483082242529
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{S},6~{S})-3,4-dihydroxy-5-[(~{Z})-3-phenylprop-2-enoyl]oxy-6-(3,4,5-trihydroxybenzoyl)oxy-tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILES	c1ccc(cc1)C=CC(=O)OC2C(C(C(OC2OC(=O)c3cc(c(c(c3)O)O)O)COC(=O)c4cc(c(c(c4)O)O)O)O)O
Canonical_SMILES	O=C(O[C@@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)COC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)/C=Cc1ccccc1
InChI	1/C29H26O15/c30-16-8-14(9-17(31)22(16)35)27(39)41-12-20-24(37)25(38)26(43-21(34)7-6-13-4-2-1-3-5-13)29(42-20)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)41-12-20-24(37)25(38)26(43-21(34)7-6-13-4-2-1-3-5-13)29(42-20)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:1,2,3,4,5,19,20,8,9,6,7,29,10,12,11,15,16,13,14,27,23,18,17,25,24,26,22,21,28,36,37,34,35,32,39,38,41,40,31,30,43,33,44,42/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;s21s28;s22s29;s23s26;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:7.8254,-.041,0;7.1856,.7275,0;7.4852,-.9814,0;6.1955,.5539,0;6.4951,-1.155,0;.2771,4.9147,0;1.9052,4.3149,0;-5.2369,-1.0375,0;-5.5415,.6706,0;5.8453,-.3882,0;.9192,4.1479,0;-4.8994,-.0961,0;.6247,5.8579,0;2.2527,5.2581,0;-6.2264,-1.214,0;-6.5311,.4941,0;1.6142,6.0344,0;-6.8786,-.4491,0;4.8603,-.5609,0;4.2182,.2057,0;.5734,3.2096,0;-3.9149,.0795,0;3.2333,.0331,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;-.412,3.0398,0;-3.2707,-.6853,0;2.8903,-.9063,0;0,2.0104,0;-.0174,6.6246,0;3.2387,5.4249,0;-6.5638,-2.1553,0;-7.1731,1.2607,0;1.9599,6.9727,0;-7.863,-.6247,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.2132,2.441,0;-3.5748,1.0198,0;2.5912,.7997,0;8.3179,.0453,0;7.3578,1.1969,0;7.8068,-1.3643,0;5.8756,.9382,0;6.3251,-1.6252,0;-.2155,4.8291,0;2.2245,3.9301,0;-4.9142,-1.4194,0;-5.3707,1.1405,0;4.6888,-1.0306,0;4.3897,.6754,0;-.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;-.5099,6.5382,0;3.4129,5.8936,0;-6.2406,-2.5368,0;-7.6656,1.1744,0;1.64,7.357,0;-8.0331,-1.0949,0;.9521,-1.8113,0;-1.1407,-1.5305,0;
Duplicates	ChEBI192048_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192048_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192048_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192048_s0.sdf