CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185338_s0 (99972)

Formula C₂₃H₂₆O₁₀

MW 462.45

InChIKey FKCAYXGPORSWCT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.01

logP 0.4842

PSA 155.14

MR 115.401

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -339.40356

PM7_Total_Energy_ev -6127.12942

PM7_Electronic_Energy_ev -49457.0294

PM7_Dipole_Debye 3.41862

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.085

PM7_LUMO_Energy_ev -0.547

PM7_COSMO_Area_square_ang 464.28

PM7_COSMO_Volue_cubic_ang 527.75

PM7_Electron_Affinity_ev 0.547

PM7_Ionization_Energy_ev 9.085

PM7_Energy_Gap_ev 8.538

PM7_Global_Hardness_ev 4.269

PM7_Global_Softness_ev 0.23424689622862496

PM7_Chemical_Potential_ev -4.816

PM7_Electronigativity_ev 4.816

PM7_Back_Donation_Energy_ev -1.06725

PM7_Electrophilicity_ev 2.7165443897868355

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

SMILES c1cc(ccc1C=CC(=O)c2c(cc(cc2OC)OC)O)OC3C(C(C(C(O3)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc(cc2)/C=C/C(=O)c2c(O)cc(cc2OC)OC)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C23H26O10/c1-30-14-9-16(26)19(17(10-14)31-2)15(25)8-5-12-3-6-13(7-4-12)32-23-22(29)21(28)20(27)18(11-24)33-23/h3-10,18,20-24,26-29H,11H2,1-2H3

InChI_3D 1S/C23H26O10/c1-30-14-9-16(26)19(17(10-14)31-2)15(25)8-5-12-3-6-13(7-4-12)32-23-22(29)21(28)20(27)18(11-24)33-23/h3-10,18,20-24,26-29H,11H2,1-2H3/b8-5+/t18-,20-,21+,22+,23-/m1/s1

AuxInfo 1/0/N:21,22,1,2,13,3,4,14,5,6,23,7,9,10,15,11,12,19,8,17,16,18,20,30,24,26,28,27,29,32,33,31,25/E:(3,4)(6,7)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;s3d4;d5s6;s5d8;d6s8;s7;w13;s8s14;;s16;s16;s17;s18;;;s19;d15;s19s20;s11;s16;s17;s18;s23;s9s20;s10s21;s12s22;s1;s2;s3;s4;s5;s6;s13;s14;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s26;s27;s28;s29;s30;/rC:-1.541,4.3938,0;-.2076,5.5038,0;-.8979,3.6212,0;.4355,4.7312,0;-5.7733,5.4147,0;-6.0729,7.1238,0;-1.1926,5.3312,0;-4.4431,6.5287,0;.0936,3.786,0;-6.4176,6.1795,0;-4.7878,5.5845,0;-5.0839,7.3032,0;-1.8323,6.0997,0;-2.8178,5.93,0;-3.4576,6.6985,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-7.7439,5.0656,0;-5.3829,9.0092,0;-2.5903,1.1954,0;-3.1119,7.6369,0;0,2.0104,0;-4.1469,4.8169,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;1.2132,2.441,0;-7.4023,6.0054,0;-4.7409,8.2425,0;-2.0339,4.3096,0;-.0354,5.9732,0;-1.0722,3.1526,0;.928,4.8176,0;-5.9448,4.945,0;-6.395,7.5061,0;-1.6595,6.5689,0;-2.9907,5.4608,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-7.274,4.8948,0;-8.2138,5.2363,0;-7.9147,4.5956,0;-5.7663,8.6882,0;-4.9996,9.3302,0;-5.704,9.3925,0;-2.5025,.7032,0;-2.6781,1.6877,0;-4.319,4.3475,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;

Duplicates ChEBI185338_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185338_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185338_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185338_s0.sdf

Formula	C₂₃H₂₆O₁₀
MW	462.45
InChIKey	FKCAYXGPORSWCT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.01
logP	0.4842
PSA	155.14
MR	115.401
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-339.40356
PM7_Total_Energy_ev	-6127.12942
PM7_Electronic_Energy_ev	-49457.0294
PM7_Dipole_Debye	3.41862
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.085
PM7_LUMO_Energy_ev	-0.547
PM7_COSMO_Area_square_ang	464.28
PM7_COSMO_Volue_cubic_ang	527.75
PM7_Electron_Affinity_ev	0.547
PM7_Ionization_Energy_ev	9.085
PM7_Energy_Gap_ev	8.538
PM7_Global_Hardness_ev	4.269
PM7_Global_Softness_ev	0.23424689622862496
PM7_Chemical_Potential_ev	-4.816
PM7_Electronigativity_ev	4.816
PM7_Back_Donation_Energy_ev	-1.06725
PM7_Electrophilicity_ev	2.7165443897868355
OPENEYE_Name	(~{E})-1-(2-hydroxy-4,6-dimethoxy-phenyl)-3-[4-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]prop-2-en-1-one
SMILES	c1cc(ccc1C=CC(=O)c2c(cc(cc2OC)OC)O)OC3C(C(C(C(O3)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc(cc2)/C=C/C(=O)c2c(O)cc(cc2OC)OC)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C23H26O10/c1-30-14-9-16(26)19(17(10-14)31-2)15(25)8-5-12-3-6-13(7-4-12)32-23-22(29)21(28)20(27)18(11-24)33-23/h3-10,18,20-24,26-29H,11H2,1-2H3
InChI_3D	1S/C23H26O10/c1-30-14-9-16(26)19(17(10-14)31-2)15(25)8-5-12-3-6-13(7-4-12)32-23-22(29)21(28)20(27)18(11-24)33-23/h3-10,18,20-24,26-29H,11H2,1-2H3/b8-5+/t18-,20-,21+,22+,23-/m1/s1
AuxInfo	1/0/N:21,22,1,2,13,3,4,14,5,6,23,7,9,10,15,11,12,19,8,17,16,18,20,30,24,26,28,27,29,32,33,31,25/E:(3,4)(6,7)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;s3d4;d5s6;s5d8;d6s8;s7;w13;s8s14;;s16;s16;s17;s18;;;s19;d15;s19s20;s11;s16;s17;s18;s23;s9s20;s10s21;s12s22;s1;s2;s3;s4;s5;s6;s13;s14;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s26;s27;s28;s29;s30;/rC:-1.541,4.3938,0;-.2076,5.5038,0;-.8979,3.6212,0;.4355,4.7312,0;-5.7733,5.4147,0;-6.0729,7.1238,0;-1.1926,5.3312,0;-4.4431,6.5287,0;.0936,3.786,0;-6.4176,6.1795,0;-4.7878,5.5845,0;-5.0839,7.3032,0;-1.8323,6.0997,0;-2.8178,5.93,0;-3.4576,6.6985,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-7.7439,5.0656,0;-5.3829,9.0092,0;-2.5903,1.1954,0;-3.1119,7.6369,0;0,2.0104,0;-4.1469,4.8169,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;1.2132,2.441,0;-7.4023,6.0054,0;-4.7409,8.2425,0;-2.0339,4.3096,0;-.0354,5.9732,0;-1.0722,3.1526,0;.928,4.8176,0;-5.9448,4.945,0;-6.395,7.5061,0;-1.6595,6.5689,0;-2.9907,5.4608,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-7.274,4.8948,0;-8.2138,5.2363,0;-7.9147,4.5956,0;-5.7663,8.6882,0;-4.9996,9.3302,0;-5.704,9.3925,0;-2.5025,.7032,0;-2.6781,1.6877,0;-4.319,4.3475,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;
Duplicates	ChEBI185338_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185338_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185338_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185338_s0.sdf