CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191928 (105644)

Formula C₂₄H₂₂O₁₁

MW 486.43

InChIKey QAXISZJBSORHRN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 11

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.25

logP 2.8392

PSA 175.37

MR 121.003

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -375.03466

PM7_Total_Energy_ev -6491.81019

PM7_Electronic_Energy_ev -56588.59805

PM7_Dipole_Debye 4.35085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.887

PM7_LUMO_Energy_ev -0.628

PM7_COSMO_Area_square_ang 441.06

PM7_COSMO_Volue_cubic_ang 531.34

PM7_Electron_Affinity_ev 0.628

PM7_Ionization_Energy_ev 8.887

PM7_Energy_Gap_ev 8.259

PM7_Global_Hardness_ev 4.1295

PM7_Global_Softness_ev 0.242160067804819

PM7_Chemical_Potential_ev -4.7575

PM7_Electronigativity_ev 4.7575

PM7_Back_Donation_Energy_ev -1.032375

PM7_Electrophilicity_ev 2.740502028090568

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

SMILES c1c(cc(c(c1OC)O)OC)C(=O)OC2Cc3c(cc(cc3O)O)OC2c4cc(c(c(c4)O)O)O

Canonical_SMILES COc1cc(cc(c1O)OC)C(=O)O[C@@H]1Cc2c(O)cc(cc2O[C@@H]1c1cc(O)c(c(c1)O)O)O

InChI 1/C24H22O11/c1-32-18-5-11(6-19(33-2)22(18)30)24(31)35-20-9-13-14(26)7-12(25)8-17(13)34-23(20)10-3-15(27)21(29)16(28)4-10/h3-8,20,23,25-30H,9H2,1-2H3

InChI_3D 1S/C24H22O11/c1-32-18-5-11(6-19(33-2)22(18)30)24(31)35-20-9-13-14(26)7-12(25)8-17(13)34-23(20)10-3-15(27)21(29)16(28)4-10/h3-8,20,23,25-30H,9H2,1-2H3/t20-,23-/m1/s1

AuxInfo 1/0/N:23,24,3,4,1,2,6,5,20,8,7,15,9,16,13,14,10,11,12,22,18,17,21,19,29,30,27,28,32,31,25,33,34,26,35/E:(1,2)(3,4)(5,6)(15,16)(18,19)(27,28)(32,33)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;d3s4;;d5s9;s1;d2;s3;d4;s5d6;s6d9;d11s12;d13s14;s7;s9;s8;s20s21;;;d19;s10s21;s13;s14;s15;s16;s17;s18;s11s23;s12s24;s19s22;s1;s2;s3;s4;s5;s6;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s27;s28;s29;s30;s31;s32;/rC:7.4653,-1.0689,0;7.1678,.6404,0;3.179,2.7081,0;4.8077,2.1103,0;.868,1.5138,0;;6.8265,-.2995,0;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;8.4557,-.8965,0;8.1582,.8128,0;3.5253,3.6518,0;5.1541,3.054,0;0,1.0057,0;.868,-.4978,0;8.8071,.0452,0;4.5146,3.8295,0;5.8413,-.471,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;8.7476,-2.6038,0;9.4842,1.9271,0;5.4972,-1.4099,0;2.6052,1.5109,0;2.8823,4.4176,0;6.1398,3.2221,0;-.8675,1.5031,0;.8675,-1.4978,0;9.7923,.2167,0;4.8591,4.7683,0;9.0945,-1.6659,0;8.4995,1.7527,0;5.2002,.2965,0;7.2926,-1.5381,0;6.8467,1.0237,0;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;8.2787,-2.4304,0;9.2166,-2.7772,0;8.5742,-3.0727,0;9.5714,1.4348,0;9.397,2.4194,0;9.9765,2.0143,0;2.3899,4.3307,0;6.3135,3.691,0;-1.2998,1.2518,0;1.3004,-1.748,0;10.1128,-.1671,0;4.5388,5.1521,0;

Duplicates ChEBI191928

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191928.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191928.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191928.sdf

Formula	C₂₄H₂₂O₁₁
MW	486.43
InChIKey	QAXISZJBSORHRN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	11
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.25
logP	2.8392
PSA	175.37
MR	121.003
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-375.03466
PM7_Total_Energy_ev	-6491.81019
PM7_Electronic_Energy_ev	-56588.59805
PM7_Dipole_Debye	4.35085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.887
PM7_LUMO_Energy_ev	-0.628
PM7_COSMO_Area_square_ang	441.06
PM7_COSMO_Volue_cubic_ang	531.34
PM7_Electron_Affinity_ev	0.628
PM7_Ionization_Energy_ev	8.887
PM7_Energy_Gap_ev	8.259
PM7_Global_Hardness_ev	4.1295
PM7_Global_Softness_ev	0.242160067804819
PM7_Chemical_Potential_ev	-4.7575
PM7_Electronigativity_ev	4.7575
PM7_Back_Donation_Energy_ev	-1.032375
PM7_Electrophilicity_ev	2.740502028090568
OPENEYE_Name	[(2~{R},3~{R})-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] 4-hydroxy-3,5-dimethoxy-benzoate
SMILES	c1c(cc(c(c1OC)O)OC)C(=O)OC2Cc3c(cc(cc3O)O)OC2c4cc(c(c(c4)O)O)O
Canonical_SMILES	COc1cc(cc(c1O)OC)C(=O)O[C@@H]1Cc2c(O)cc(cc2O[C@@H]1c1cc(O)c(c(c1)O)O)O
InChI	1/C24H22O11/c1-32-18-5-11(6-19(33-2)22(18)30)24(31)35-20-9-13-14(26)7-12(25)8-17(13)34-23(20)10-3-15(27)21(29)16(28)4-10/h3-8,20,23,25-30H,9H2,1-2H3
InChI_3D	1S/C24H22O11/c1-32-18-5-11(6-19(33-2)22(18)30)24(31)35-20-9-13-14(26)7-12(25)8-17(13)34-23(20)10-3-15(27)21(29)16(28)4-10/h3-8,20,23,25-30H,9H2,1-2H3/t20-,23-/m1/s1
AuxInfo	1/0/N:23,24,3,4,1,2,6,5,20,8,7,15,9,16,13,14,10,11,12,22,18,17,21,19,29,30,27,28,32,31,25,33,34,26,35/E:(1,2)(3,4)(5,6)(15,16)(18,19)(27,28)(32,33)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;d3s4;;d5s9;s1;d2;s3;d4;s5d6;s6d9;d11s12;d13s14;s7;s9;s8;s20s21;;;d19;s10s21;s13;s14;s15;s16;s17;s18;s11s23;s12s24;s19s22;s1;s2;s3;s4;s5;s6;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s27;s28;s29;s30;s31;s32;/rC:7.4653,-1.0689,0;7.1678,.6404,0;3.179,2.7081,0;4.8077,2.1103,0;.868,1.5138,0;;6.8265,-.2995,0;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;8.4557,-.8965,0;8.1582,.8128,0;3.5253,3.6518,0;5.1541,3.054,0;0,1.0057,0;.868,-.4978,0;8.8071,.0452,0;4.5146,3.8295,0;5.8413,-.471,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;8.7476,-2.6038,0;9.4842,1.9271,0;5.4972,-1.4099,0;2.6052,1.5109,0;2.8823,4.4176,0;6.1398,3.2221,0;-.8675,1.5031,0;.8675,-1.4978,0;9.7923,.2167,0;4.8591,4.7683,0;9.0945,-1.6659,0;8.4995,1.7527,0;5.2002,.2965,0;7.2926,-1.5381,0;6.8467,1.0237,0;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;8.2787,-2.4304,0;9.2166,-2.7772,0;8.5742,-3.0727,0;9.5714,1.4348,0;9.397,2.4194,0;9.9765,2.0143,0;2.3899,4.3307,0;6.3135,3.691,0;-1.2998,1.2518,0;1.3004,-1.748,0;10.1128,-.1671,0;4.5388,5.1521,0;
Duplicates	ChEBI191928
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191928.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191928.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191928.sdf