CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180380 (96234)

Formula C₂₃H₂₀O₁₀

MW 456.41

InChIKey ZQUCIEABYDEGHK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.17

logP 2.8306

PSA 166.14

MR 114.51

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -340.06686

PM7_Total_Energy_ev -6047.08811

PM7_Electronic_Energy_ev -51118.47437

PM7_Dipole_Debye 3.21146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.971

PM7_LUMO_Energy_ev -0.652

PM7_COSMO_Area_square_ang 415.25

PM7_COSMO_Volue_cubic_ang 503.01

PM7_Electron_Affinity_ev 0.652

PM7_Ionization_Energy_ev 8.971

PM7_Energy_Gap_ev 8.319

PM7_Global_Hardness_ev 4.1595

PM7_Global_Softness_ev 0.24041351123933166

PM7_Chemical_Potential_ev -4.8115

PM7_Electronigativity_ev 4.8115

PM7_Back_Donation_Energy_ev -1.039875

PM7_Electrophilicity_ev 2.7828503726409424

OPENEYE_Name [(2~{R},3~{R})-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] 4-hydroxy-3-methoxy-benzoate

SMILES c1cc(c(cc1C(=O)OC2Cc3c(cc(cc3O)O)OC2c4cc(c(c(c4)O)O)O)OC)O

Canonical_SMILES COc1cc(ccc1O)C(=O)O[C@@H]1Cc2c(O)cc(cc2O[C@@H]1c1cc(O)c(c(c1)O)O)O

InChI 1/C23H20O10/c1-31-19-6-10(2-3-14(19)25)23(30)33-20-9-13-15(26)7-12(24)8-18(13)32-22(20)11-4-16(27)21(29)17(28)5-11/h2-8,20,22,24-29H,9H2,1H3

InChI_3D 1S/C23H20O10/c1-31-19-6-10(2-3-14(19)25)23(30)33-20-9-13-15(26)7-12(24)8-18(13)32-22(20)11-4-16(27)21(29)17(28)5-11/h2-8,20,22,24-29H,9H2,1H3/t20-,22-/m1/s1

AuxInfo 1/0/N:23,1,2,4,5,3,7,6,20,8,9,16,10,12,17,14,15,11,13,22,18,21,19,29,26,30,27,28,31,24,32,25,33/E:(4,5)(16,17)(27,28)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s1d3;d4s5;;d6s10;s2;s3d12;s4;d5;s6d7;s7d10;d14s15;s8;s10;s9;s20s21;;d19;s11s21;s12;s14;s15;s16;s17;s18;s13s23;s19s22;s1;s2;s3;s4;s5;s6;s7;s20;s20;s21;s22;s23;s23;s23;s26;s27;s28;s29;s30;s31;/rC:6.7298,-1.1947,0;7.7158,-1.0275,0;6.4348,.5152,0;3.179,2.7081,0;4.8077,2.1103,0;.868,1.5138,0;;6.0876,-.4281,0;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;8.063,-.0842,0;7.4243,.6919,0;3.5253,3.6518,0;5.1541,3.054,0;0,1.0057,0;.868,-.4978,0;4.5146,3.8295,0;5.1024,-.5996,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;8.7552,1.8004,0;4.7583,-1.5385,0;2.6052,1.5109,0;9.0489,.0829,0;2.8823,4.4176,0;6.1398,3.2221,0;-.8675,1.5031,0;.8675,-1.4978,0;4.8591,4.7683,0;7.7698,1.6304,0;4.4613,.1679,0;6.5571,-1.6639,0;8.0352,-1.4122,0;6.1137,.8984,0;2.6865,2.6219,0;5.1275,1.726,0;.8678,2.0138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;8.8402,1.3077,0;8.6702,2.2931,0;9.2479,1.8854,0;9.3678,-.3022,0;2.3899,4.3307,0;6.3135,3.691,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.5388,5.1521,0;

Duplicates ChEBI180380

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180380.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180380.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180380.sdf

Formula	C₂₃H₂₀O₁₀
MW	456.41
InChIKey	ZQUCIEABYDEGHK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.17
logP	2.8306
PSA	166.14
MR	114.51
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-340.06686
PM7_Total_Energy_ev	-6047.08811
PM7_Electronic_Energy_ev	-51118.47437
PM7_Dipole_Debye	3.21146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.971
PM7_LUMO_Energy_ev	-0.652
PM7_COSMO_Area_square_ang	415.25
PM7_COSMO_Volue_cubic_ang	503.01
PM7_Electron_Affinity_ev	0.652
PM7_Ionization_Energy_ev	8.971
PM7_Energy_Gap_ev	8.319
PM7_Global_Hardness_ev	4.1595
PM7_Global_Softness_ev	0.24041351123933166
PM7_Chemical_Potential_ev	-4.8115
PM7_Electronigativity_ev	4.8115
PM7_Back_Donation_Energy_ev	-1.039875
PM7_Electrophilicity_ev	2.7828503726409424
OPENEYE_Name	[(2~{R},3~{R})-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] 4-hydroxy-3-methoxy-benzoate
SMILES	c1cc(c(cc1C(=O)OC2Cc3c(cc(cc3O)O)OC2c4cc(c(c(c4)O)O)O)OC)O
Canonical_SMILES	COc1cc(ccc1O)C(=O)O[C@@H]1Cc2c(O)cc(cc2O[C@@H]1c1cc(O)c(c(c1)O)O)O
InChI	1/C23H20O10/c1-31-19-6-10(2-3-14(19)25)23(30)33-20-9-13-15(26)7-12(24)8-18(13)32-22(20)11-4-16(27)21(29)17(28)5-11/h2-8,20,22,24-29H,9H2,1H3
InChI_3D	1S/C23H20O10/c1-31-19-6-10(2-3-14(19)25)23(30)33-20-9-13-15(26)7-12(24)8-18(13)32-22(20)11-4-16(27)21(29)17(28)5-11/h2-8,20,22,24-29H,9H2,1H3/t20-,22-/m1/s1
AuxInfo	1/0/N:23,1,2,4,5,3,7,6,20,8,9,16,10,12,17,14,15,11,13,22,18,21,19,29,26,30,27,28,31,24,32,25,33/E:(4,5)(16,17)(27,28)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s1d3;d4s5;;d6s10;s2;s3d12;s4;d5;s6d7;s7d10;d14s15;s8;s10;s9;s20s21;;d19;s11s21;s12;s14;s15;s16;s17;s18;s13s23;s19s22;s1;s2;s3;s4;s5;s6;s7;s20;s20;s21;s22;s23;s23;s23;s26;s27;s28;s29;s30;s31;/rC:6.7298,-1.1947,0;7.7158,-1.0275,0;6.4348,.5152,0;3.179,2.7081,0;4.8077,2.1103,0;.868,1.5138,0;;6.0876,-.4281,0;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;8.063,-.0842,0;7.4243,.6919,0;3.5253,3.6518,0;5.1541,3.054,0;0,1.0057,0;.868,-.4978,0;4.5146,3.8295,0;5.1024,-.5996,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;8.7552,1.8004,0;4.7583,-1.5385,0;2.6052,1.5109,0;9.0489,.0829,0;2.8823,4.4176,0;6.1398,3.2221,0;-.8675,1.5031,0;.8675,-1.4978,0;4.8591,4.7683,0;7.7698,1.6304,0;4.4613,.1679,0;6.5571,-1.6639,0;8.0352,-1.4122,0;6.1137,.8984,0;2.6865,2.6219,0;5.1275,1.726,0;.8678,2.0138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;8.8402,1.3077,0;8.6702,2.2931,0;9.2479,1.8854,0;9.3678,-.3022,0;2.3899,4.3307,0;6.3135,3.691,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.5388,5.1521,0;
Duplicates	ChEBI180380
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180380.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180380.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180380.sdf