CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186432 (100964)

Formula C₂₃H₂₆O₁₁

MW 478.45

InChIKey FYXHSRBJYWBBHF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.79

logP 0.1898

PSA 175.37

MR 117.424

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -379.88477

PM7_Total_Energy_ev -6422.13882

PM7_Electronic_Energy_ev -52838.13217

PM7_Dipole_Debye 4.38464

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.758

PM7_LUMO_Energy_ev -1.275

PM7_COSMO_Area_square_ang 464.93

PM7_COSMO_Volue_cubic_ang 524.76

PM7_Electron_Affinity_ev 1.275

PM7_Ionization_Energy_ev 8.758

PM7_Energy_Gap_ev 7.483

PM7_Global_Hardness_ev 3.7415

PM7_Global_Softness_ev 0.26727248429774153

PM7_Chemical_Potential_ev -5.0165

PM7_Electronigativity_ev 5.0165

PM7_Back_Donation_Energy_ev -0.935375

PM7_Electrophilicity_ev 3.362992416143258

OPENEYE_Name (~{E})-1-[2,3-dihydroxy-4-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one

SMILES c1cc(c(cc1C=CC(=O)c2ccc(c(c2O)O)OC3C(C(C(C(O3)CO)O)O)O)OC)OC

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc(c(c2O)O)C(=O)/C=C/c2ccc(c(c2)OC)OC)[C@@H]([C@@H]([C@@H]1O)O)O

InChI 1/C23H26O11/c1-31-14-7-4-11(9-16(14)32-2)3-6-13(25)12-5-8-15(19(27)18(12)26)33-23-22(30)21(29)20(28)17(10-24)34-23/h3-9,17,20-24,26-30H,10H2,1-2H3

InChI_3D 1S/C23H26O11/c1-31-14-7-4-11(9-16(14)32-2)3-6-13(25)12-5-8-15(19(27)18(12)26)33-23-22(30)21(29)20(28)17(10-24)34-23/h3-9,17,20-24,26-30H,10H2,1-2H3/b6-3+/t17-,20-,21-,22-,23-/m1/s1

AuxInfo 1/0/N:21,22,13,1,2,14,3,4,5,23,6,7,15,9,8,10,19,11,12,17,16,18,20,31,24,26,27,29,28,30,33,34,32,25/rA:60cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1d5;s2;s4;s3;s5d9;d7;d8s11;s6;w13;s7s14;;s16;s16;s17;s18;;;s19;d15;s19s20;s11;s12;s16;s17;s18;s23;s8s20;s9s21;s10s22;s1;s2;s3;s4;s5;s13;s14;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s26;s27;s28;s29;s30;s31;/rC:7.073,.7932,0;3.825,2.0061,0;7.706,.019,0;2.8395,1.8364,0;8.413,1.8954,0;7.4214,1.7305,0;4.1762,2.9424,0;2.1987,2.6108,0;8.6976,.1839,0;9.0561,1.1229,0;3.5354,3.7169,0;2.5434,3.555,0;6.7851,2.5019,0;5.7988,2.3365,0;5.1625,3.1078,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;8.9766,-1.5256,0;10.6779,.5146,0;-1.4725,3.1448,0;5.5123,4.0447,0;0,2.0104,0;3.8867,4.6532,0;1.9059,4.3255,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;9.3306,-.5903,0;10.0426,1.2869,0;6.5797,.7112,0;4.1438,1.6209,0;7.5297,-.4489,0;2.666,1.3674,0;8.5873,2.3641,0;6.96,2.9703,0;5.6239,1.8681,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;8.509,-1.3486,0;9.4442,-1.7025,0;8.7996,-1.9932,0;10.2917,.197,0;11.064,.8322,0;10.9955,.1285,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.5691,5.0393,0;1.4129,4.242,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;

Duplicates ChEBI186432

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186432.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186432.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186432.sdf

Formula	C₂₃H₂₆O₁₁
MW	478.45
InChIKey	FYXHSRBJYWBBHF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.79
logP	0.1898
PSA	175.37
MR	117.424
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-379.88477
PM7_Total_Energy_ev	-6422.13882
PM7_Electronic_Energy_ev	-52838.13217
PM7_Dipole_Debye	4.38464
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.758
PM7_LUMO_Energy_ev	-1.275
PM7_COSMO_Area_square_ang	464.93
PM7_COSMO_Volue_cubic_ang	524.76
PM7_Electron_Affinity_ev	1.275
PM7_Ionization_Energy_ev	8.758
PM7_Energy_Gap_ev	7.483
PM7_Global_Hardness_ev	3.7415
PM7_Global_Softness_ev	0.26727248429774153
PM7_Chemical_Potential_ev	-5.0165
PM7_Electronigativity_ev	5.0165
PM7_Back_Donation_Energy_ev	-0.935375
PM7_Electrophilicity_ev	3.362992416143258
OPENEYE_Name	(~{E})-1-[2,3-dihydroxy-4-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILES	c1cc(c(cc1C=CC(=O)c2ccc(c(c2O)O)OC3C(C(C(C(O3)CO)O)O)O)OC)OC
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc(c(c2O)O)C(=O)/C=C/c2ccc(c(c2)OC)OC)[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C23H26O11/c1-31-14-7-4-11(9-16(14)32-2)3-6-13(25)12-5-8-15(19(27)18(12)26)33-23-22(30)21(29)20(28)17(10-24)34-23/h3-9,17,20-24,26-30H,10H2,1-2H3
InChI_3D	1S/C23H26O11/c1-31-14-7-4-11(9-16(14)32-2)3-6-13(25)12-5-8-15(19(27)18(12)26)33-23-22(30)21(29)20(28)17(10-24)34-23/h3-9,17,20-24,26-30H,10H2,1-2H3/b6-3+/t17-,20-,21-,22-,23-/m1/s1
AuxInfo	1/0/N:21,22,13,1,2,14,3,4,5,23,6,7,15,9,8,10,19,11,12,17,16,18,20,31,24,26,27,29,28,30,33,34,32,25/rA:60cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1d5;s2;s4;s3;s5d9;d7;d8s11;s6;w13;s7s14;;s16;s16;s17;s18;;;s19;d15;s19s20;s11;s12;s16;s17;s18;s23;s8s20;s9s21;s10s22;s1;s2;s3;s4;s5;s13;s14;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s26;s27;s28;s29;s30;s31;/rC:7.073,.7932,0;3.825,2.0061,0;7.706,.019,0;2.8395,1.8364,0;8.413,1.8954,0;7.4214,1.7305,0;4.1762,2.9424,0;2.1987,2.6108,0;8.6976,.1839,0;9.0561,1.1229,0;3.5354,3.7169,0;2.5434,3.555,0;6.7851,2.5019,0;5.7988,2.3365,0;5.1625,3.1078,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;8.9766,-1.5256,0;10.6779,.5146,0;-1.4725,3.1448,0;5.5123,4.0447,0;0,2.0104,0;3.8867,4.6532,0;1.9059,4.3255,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;9.3306,-.5903,0;10.0426,1.2869,0;6.5797,.7112,0;4.1438,1.6209,0;7.5297,-.4489,0;2.666,1.3674,0;8.5873,2.3641,0;6.96,2.9703,0;5.6239,1.8681,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;8.509,-1.3486,0;9.4442,-1.7025,0;8.7996,-1.9932,0;10.2917,.197,0;11.064,.8322,0;10.9955,.1285,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.5691,5.0393,0;1.4129,4.242,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;
Duplicates	ChEBI186432
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186432.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186432.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186432.sdf