CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27395 (7570)

Formula C₂₇H₂₄O₁₈

MW 636.48

InChIKey LLENXGNWVNSBQG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 45

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 18

HB_Donor 11

HB_Acceptor 14

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -2.88

logP -0.2769

PSA 310.66

MR 142.859

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -665.6972

PM7_Total_Energy_ev -8954.57731

PM7_Electronic_Energy_ev -86166.46263

PM7_Dipole_Debye 7.06693

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.048

PM7_LUMO_Energy_ev -1.231

PM7_COSMO_Area_square_ang 533.22

PM7_COSMO_Volue_cubic_ang 656.68

PM7_Electron_Affinity_ev 1.231

PM7_Ionization_Energy_ev 9.048

PM7_Energy_Gap_ev 7.817

PM7_Global_Hardness_ev 3.9085

PM7_Global_Softness_ev 0.2558526288857618

PM7_Chemical_Potential_ev -5.1395

PM7_Electronigativity_ev 5.1395

PM7_Back_Donation_Energy_ev -0.977125

PM7_Electrophilicity_ev 3.3791045477804786

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

SMILES c1c(cc(c(c1O)O)O)C(=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@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@H]([C@@H]([C@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O

InChI 1/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)22(38)23(44-25(40)9-3-13(30)19(35)14(31)4-9)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2

InChI_3D 1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)22(38)23(44-25(40)9-3-13(30)19(35)14(31)4-9)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22+,23-,27+/m1/s1

AuxInfo 1/0/N:5,6,1,2,3,4,27,9,7,8,14,15,10,11,12,13,25,18,16,17,23,22,24,21,19,20,26,36,37,32,33,34,35,40,38,39,42,41,30,28,29,45,31,43,44/E:(1,2)(3,4)(5,6)(11,12)(13,14)(15,16)(28,29)(30,31)(32,33)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;d3s4;d5s6;s1;d2;s3;d4;s5;d6;d10s11;d12s13;d14s15;s7;s8;s9;;s22;s22;s23;s24;s25;d19;d20;d21;s25s26;s10;s11;s12;s13;s14;s15;s16;s17;s18;s22;s23;s19s24;s20s26;s21s27;s1;s2;s3;s4;s5;s6;s22;s23;s24;s25;s26;s27;s27;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;/rC:4.8581,-.5628,0;4.5584,1.1461,0;.2771,4.9147,0;1.9052,4.3149,0;-5.2369,-1.0375,0;-5.5415,.6706,0;4.2182,.2057,0;.9192,4.1479,0;-4.8994,-.0961,0;5.8482,-.3892,0;5.5485,1.3197,0;.6247,5.8579,0;2.2527,5.2581,0;-6.2264,-1.214,0;-6.5311,.4941,0;6.1984,.5529,0;1.6142,6.0344,0;-6.8786,-.4491,0;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;-6.5638,-2.1553,0;-7.1731,1.2607,0;7.1834,.7256,0;1.9599,6.9727,0;-7.863,-.6247,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-3.5748,1.0198,0;4.6859,-1.0322,0;4.2369,1.529,0;-.2155,4.8291,0;2.2245,3.9301,0;-4.9142,-1.4194,0;-5.3707,1.1405,0;-.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;-6.2406,-2.5368,0;-7.6656,1.1744,0;7.5044,.3423,0;1.64,7.357,0;-8.0331,-1.0949,0;.9521,-1.8113,0;-1.1407,-1.5305,0;

Duplicates ChEBI27395

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27395.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27395.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27395.sdf

Formula	C₂₇H₂₄O₁₈
MW	636.48
InChIKey	LLENXGNWVNSBQG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	45
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	18
HB_Donor	11
HB_Acceptor	14
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-2.88
logP	-0.2769
PSA	310.66
MR	142.859
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-665.6972
PM7_Total_Energy_ev	-8954.57731
PM7_Electronic_Energy_ev	-86166.46263
PM7_Dipole_Debye	7.06693
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.048
PM7_LUMO_Energy_ev	-1.231
PM7_COSMO_Area_square_ang	533.22
PM7_COSMO_Volue_cubic_ang	656.68
PM7_Electron_Affinity_ev	1.231
PM7_Ionization_Energy_ev	9.048
PM7_Energy_Gap_ev	7.817
PM7_Global_Hardness_ev	3.9085
PM7_Global_Softness_ev	0.2558526288857618
PM7_Chemical_Potential_ev	-5.1395
PM7_Electronigativity_ev	5.1395
PM7_Back_Donation_Energy_ev	-0.977125
PM7_Electrophilicity_ev	3.3791045477804786
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4-dihydroxy-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILES	c1c(cc(c(c1O)O)O)C(=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@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@H]([C@@H]([C@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O
InChI	1/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)22(38)23(44-25(40)9-3-13(30)19(35)14(31)4-9)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2
InChI_3D	1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)22(38)23(44-25(40)9-3-13(30)19(35)14(31)4-9)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22+,23-,27+/m1/s1
AuxInfo	1/0/N:5,6,1,2,3,4,27,9,7,8,14,15,10,11,12,13,25,18,16,17,23,22,24,21,19,20,26,36,37,32,33,34,35,40,38,39,42,41,30,28,29,45,31,43,44/E:(1,2)(3,4)(5,6)(11,12)(13,14)(15,16)(28,29)(30,31)(32,33)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;d3s4;d5s6;s1;d2;s3;d4;s5;d6;d10s11;d12s13;d14s15;s7;s8;s9;;s22;s22;s23;s24;s25;d19;d20;d21;s25s26;s10;s11;s12;s13;s14;s15;s16;s17;s18;s22;s23;s19s24;s20s26;s21s27;s1;s2;s3;s4;s5;s6;s22;s23;s24;s25;s26;s27;s27;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;/rC:4.8581,-.5628,0;4.5584,1.1461,0;.2771,4.9147,0;1.9052,4.3149,0;-5.2369,-1.0375,0;-5.5415,.6706,0;4.2182,.2057,0;.9192,4.1479,0;-4.8994,-.0961,0;5.8482,-.3892,0;5.5485,1.3197,0;.6247,5.8579,0;2.2527,5.2581,0;-6.2264,-1.214,0;-6.5311,.4941,0;6.1984,.5529,0;1.6142,6.0344,0;-6.8786,-.4491,0;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;-6.5638,-2.1553,0;-7.1731,1.2607,0;7.1834,.7256,0;1.9599,6.9727,0;-7.863,-.6247,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-3.5748,1.0198,0;4.6859,-1.0322,0;4.2369,1.529,0;-.2155,4.8291,0;2.2245,3.9301,0;-4.9142,-1.4194,0;-5.3707,1.1405,0;-.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;-6.2406,-2.5368,0;-7.6656,1.1744,0;7.5044,.3423,0;1.64,7.357,0;-8.0331,-1.0949,0;.9521,-1.8113,0;-1.1407,-1.5305,0;
Duplicates	ChEBI27395
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27395.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27395.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27395.sdf