CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183877 (98628)

Formula C₂₈H₂₈O₁₄

MW 588.52

InChIKey YPFUHFNAEWURDN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 14

HB_Donor 9

HB_Acceptor 11

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -1.33

logP 0.7791

PSA 243.9

MR 141.852

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -528.14001

PM7_Total_Energy_ev -7950.84841

PM7_Electronic_Energy_ev -78524.249

PM7_Dipole_Debye 5.62056

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.095

PM7_LUMO_Energy_ev -0.927

PM7_COSMO_Area_square_ang 484.74

PM7_COSMO_Volue_cubic_ang 651.42

PM7_Electron_Affinity_ev 0.927

PM7_Ionization_Energy_ev 9.095

PM7_Energy_Gap_ev 8.168

PM7_Global_Hardness_ev 4.084

PM7_Global_Softness_ev 0.24485798237022527

PM7_Chemical_Potential_ev -5.011

PM7_Electronigativity_ev 5.011

PM7_Back_Donation_Energy_ev -1.021

PM7_Electrophilicity_ev 3.0742067825661117

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{R},6~{S})-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate

SMILES c1cc(ccc1CCC(=O)c2c(cc(cc2O)OC3C(C(C(C(O3)COC(=O)c4cc(c(c(c4)O)O)O)O)O)O)O)O

Canonical_SMILES Oc1ccc(cc1)CCC(=O)c1c(O)cc(cc1O)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2

InChI_3D 1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1

AuxInfo 1/0/N:1,2,26,3,4,27,5,6,7,8,28,11,9,12,15,19,16,17,13,14,24,10,18,22,21,23,20,25,32,29,35,36,33,34,37,39,38,40,30,42,41,31/E:(1,2)(4,5)(7,8)(9,10)(17,18)(19,20)(31,32)(33,34)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;d5s6;;s1d2;s3d4;s5;d6;d7s8;s7d10;d8s10;d13s14;s10;s9;;s21;s21;s22;s23;s11;s19s26;s24;d19;d20;s24s25;s12;s13;s14;s16;s17;s18;s21;s22;s23;s15s25;s20s28;s1;s2;s3;s4;s5;s6;s7;s8;s21;s22;s23;s24;s25;s26;s26;s27;s27;s28;s28;s32;s33;s34;s35;s36;s37;s38;s39;s40;/rC:5.5718,6.6968,0;7.1972,6.0898,0;5.9235,7.6384,0;7.5489,7.0315,0;-4.1354,5.3582,0;-2.5074,5.958,0;2.8396,1.8432,0;2.5476,3.5535,0;-3.1494,5.1912,0;4.1747,2.9514,0;6.2105,5.9272,0;6.9138,7.8106,0;-4.4829,6.3014,0;-2.8549,6.9012,0;2.1987,2.6108,0;3.8258,2.0086,0;3.5374,3.7286,0;-3.8444,7.0777,0;5.1609,3.1168,0;-2.8037,4.2529,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.8606,4.9904,0;5.5108,4.0536,0;-1.4725,3.1448,0;5.7973,2.3454,0;-3.4435,3.4843,0;0,2.0104,0;7.2636,8.7474,0;-5.4689,6.4682,0;-2.2129,7.6679,0;4.4634,1.2382,0;3.8844,4.6664,0;-4.1901,8.016,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;1.2132,2.441,0;-1.8182,4.0831,0;5.0788,6.6133,0;7.5148,5.7036,0;5.6042,8.0232,0;8.0422,7.1127,0;-4.4547,4.9734,0;-2.0148,5.8724,0;2.6661,1.3742,0;2.2271,3.9373,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;6.329,4.8155,0;5.3922,5.1653,0;5.0424,4.2285,0;5.9792,3.8787,0;-1.9417,2.9719,0;-1.0033,3.3177,0;6.9454,9.1331,0;-5.7877,6.083,0;-2.3843,8.1376,0;4.9564,1.3217,0;3.5651,5.0512,0;-4.6829,8.1009,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;

Duplicates ChEBI183877

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183877.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183877.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183877.sdf

Formula	C₂₈H₂₈O₁₄
MW	588.52
InChIKey	YPFUHFNAEWURDN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	14
HB_Donor	9
HB_Acceptor	11
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-1.33
logP	0.7791
PSA	243.9
MR	141.852
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-528.14001
PM7_Total_Energy_ev	-7950.84841
PM7_Electronic_Energy_ev	-78524.249
PM7_Dipole_Debye	5.62056
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.095
PM7_LUMO_Energy_ev	-0.927
PM7_COSMO_Area_square_ang	484.74
PM7_COSMO_Volue_cubic_ang	651.42
PM7_Electron_Affinity_ev	0.927
PM7_Ionization_Energy_ev	9.095
PM7_Energy_Gap_ev	8.168
PM7_Global_Hardness_ev	4.084
PM7_Global_Softness_ev	0.24485798237022527
PM7_Chemical_Potential_ev	-5.011
PM7_Electronigativity_ev	5.011
PM7_Back_Donation_Energy_ev	-1.021
PM7_Electrophilicity_ev	3.0742067825661117
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R},6~{S})-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILES	c1cc(ccc1CCC(=O)c2c(cc(cc2O)OC3C(C(C(C(O3)COC(=O)c4cc(c(c(c4)O)O)O)O)O)O)O)O
Canonical_SMILES	Oc1ccc(cc1)CCC(=O)c1c(O)cc(cc1O)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2
InChI_3D	1S/C28H28O14/c29-14-4-1-12(2-5-14)3-6-16(30)22-17(31)9-15(10-18(22)32)41-28-26(38)25(37)24(36)21(42-28)11-40-27(39)13-7-19(33)23(35)20(34)8-13/h1-2,4-5,7-10,21,24-26,28-29,31-38H,3,6,11H2/t21-,24-,25+,26-,28-/m1/s1
AuxInfo	1/0/N:1,2,26,3,4,27,5,6,7,8,28,11,9,12,15,19,16,17,13,14,24,10,18,22,21,23,20,25,32,29,35,36,33,34,37,39,38,40,30,42,41,31/E:(1,2)(4,5)(7,8)(9,10)(17,18)(19,20)(31,32)(33,34)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;d5s6;;s1d2;s3d4;s5;d6;d7s8;s7d10;d8s10;d13s14;s10;s9;;s21;s21;s22;s23;s11;s19s26;s24;d19;d20;s24s25;s12;s13;s14;s16;s17;s18;s21;s22;s23;s15s25;s20s28;s1;s2;s3;s4;s5;s6;s7;s8;s21;s22;s23;s24;s25;s26;s26;s27;s27;s28;s28;s32;s33;s34;s35;s36;s37;s38;s39;s40;/rC:5.5718,6.6968,0;7.1972,6.0898,0;5.9235,7.6384,0;7.5489,7.0315,0;-4.1354,5.3582,0;-2.5074,5.958,0;2.8396,1.8432,0;2.5476,3.5535,0;-3.1494,5.1912,0;4.1747,2.9514,0;6.2105,5.9272,0;6.9138,7.8106,0;-4.4829,6.3014,0;-2.8549,6.9012,0;2.1987,2.6108,0;3.8258,2.0086,0;3.5374,3.7286,0;-3.8444,7.0777,0;5.1609,3.1168,0;-2.8037,4.2529,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.8606,4.9904,0;5.5108,4.0536,0;-1.4725,3.1448,0;5.7973,2.3454,0;-3.4435,3.4843,0;0,2.0104,0;7.2636,8.7474,0;-5.4689,6.4682,0;-2.2129,7.6679,0;4.4634,1.2382,0;3.8844,4.6664,0;-4.1901,8.016,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;1.2132,2.441,0;-1.8182,4.0831,0;5.0788,6.6133,0;7.5148,5.7036,0;5.6042,8.0232,0;8.0422,7.1127,0;-4.4547,4.9734,0;-2.0148,5.8724,0;2.6661,1.3742,0;2.2271,3.9373,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;6.329,4.8155,0;5.3922,5.1653,0;5.0424,4.2285,0;5.9792,3.8787,0;-1.9417,2.9719,0;-1.0033,3.3177,0;6.9454,9.1331,0;-5.7877,6.083,0;-2.3843,8.1376,0;4.9564,1.3217,0;3.5651,5.0512,0;-4.6829,8.1009,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;
Duplicates	ChEBI183877
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183877.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183877.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183877.sdf