CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191449 (105253)

Formula C₂₃H₂₄O₁₀

MW 460.44

InChIKey YLYJXNTZVUEFJZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.85

logP 0.6559

PSA 148.05

MR 115.049

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -325.96998

PM7_Total_Energy_ev -6099.79061

PM7_Electronic_Energy_ev -50685.67408

PM7_Dipole_Debye 5.09316

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.817

PM7_LUMO_Energy_ev -0.978

PM7_COSMO_Area_square_ang 436.72

PM7_COSMO_Volue_cubic_ang 511

PM7_Electron_Affinity_ev 0.978

PM7_Ionization_Energy_ev 8.817

PM7_Energy_Gap_ev 7.839

PM7_Global_Hardness_ev 3.9195

PM7_Global_Softness_ev 0.25513458349279244

PM7_Chemical_Potential_ev -4.8975

PM7_Electronigativity_ev 4.8975

PM7_Back_Donation_Energy_ev -0.979875

PM7_Electrophilicity_ev 3.05976607347876

OPENEYE_Name 6-methoxy-3-(4-methoxyphenyl)-7-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one

SMILES c1cc(ccc1c2coc3cc(c(cc3c2=O)OC)OC4C(C(C(C(O4)CO)O)O)O)OC

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc3occ(c(=O)c3cc2OC)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C23H24O10/c1-29-12-5-3-11(4-6-12)14-10-31-15-8-17(16(30-2)7-13(15)19(14)25)32-23-22(28)21(27)20(26)18(9-24)33-23/h3-8,10,18,20-24,26-28H,9H2,1-2H3

InChI_3D 1S/C23H24O10/c1-29-12-5-3-11(4-6-12)14-10-31-15-8-17(16(30-2)7-13(15)19(14)25)32-23-22(28)21(27)20(26)18(9-24)33-23/h3-8,10,18,20-24,26-28H,9H2,1-2H3/t18-,20-,21+,22-,23-/m1/s1

AuxInfo 1/0/N:21,22,1,2,3,4,5,6,23,13,7,10,8,14,9,11,12,19,15,17,16,18,20,30,24,28,27,29,32,33,25,31,26/E:(3,4)(5,6)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;d6s8;s3d4;s5;s6d11;;s7d13;s8s14;;s16;s16;s17;s18;;;s19;d15;s9s13;s19s20;s16;s17;s18;s23;s12s20;s10s21;s11s22;s1;s2;s3;s4;s5;s6;s13;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s27;s28;s29;s30;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;6.0759,-.5106,0;5.2044,-2.0109,0;.868,-.4978,0;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;;0,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-1.1701,4.2122,0;-2.1556,4.0423,0;-.5258,3.4474,0;-2.5003,3.098,0;-.8705,2.5031,0;7.8112,-1.5204,0;-1.732,-.0025,0;-3.6317,1.763,0;2.5999,-1.5032,0;2.6052,1.5109,0;-1.8595,2.3236,0;.3454,5.0872,0;-2.1506,5.7923,0;.3402,2.9474,0;-4.2782,1,0;-.8675,1.5031,0;6.9438,-2.0181,0;-.8653,-.5013,0;5.2073,.4943,0;3.9012,-1.7541,0;6.5088,-.2605,0;5.2016,-2.5108,0;.8677,-.9978,0;.8678,2.0138,0;3.911,1.2524,0;-1.3403,4.6823,0;-2.6479,4.1301,0;-.2048,3.8307,0;-2.9326,3.3493,0;-.378,2.4168,0;7.5624,-1.0867,0;8.06,-1.9541,0;8.2449,-1.2716,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;-4.0132,2.0862,0;-3.2503,1.4397,0;.3454,5.5872,0;-2.5829,6.0435,0;.7732,3.1974,0;-4.7702,1.0893,0;

Duplicates ChEBI191449

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191449.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191449.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191449.sdf

Formula	C₂₃H₂₄O₁₀
MW	460.44
InChIKey	YLYJXNTZVUEFJZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.85
logP	0.6559
PSA	148.05
MR	115.049
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-325.96998
PM7_Total_Energy_ev	-6099.79061
PM7_Electronic_Energy_ev	-50685.67408
PM7_Dipole_Debye	5.09316
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.817
PM7_LUMO_Energy_ev	-0.978
PM7_COSMO_Area_square_ang	436.72
PM7_COSMO_Volue_cubic_ang	511
PM7_Electron_Affinity_ev	0.978
PM7_Ionization_Energy_ev	8.817
PM7_Energy_Gap_ev	7.839
PM7_Global_Hardness_ev	3.9195
PM7_Global_Softness_ev	0.25513458349279244
PM7_Chemical_Potential_ev	-4.8975
PM7_Electronigativity_ev	4.8975
PM7_Back_Donation_Energy_ev	-0.979875
PM7_Electrophilicity_ev	3.05976607347876
OPENEYE_Name	6-methoxy-3-(4-methoxyphenyl)-7-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one
SMILES	c1cc(ccc1c2coc3cc(c(cc3c2=O)OC)OC4C(C(C(C(O4)CO)O)O)O)OC
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc3occ(c(=O)c3cc2OC)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C23H24O10/c1-29-12-5-3-11(4-6-12)14-10-31-15-8-17(16(30-2)7-13(15)19(14)25)32-23-22(28)21(27)20(26)18(9-24)33-23/h3-8,10,18,20-24,26-28H,9H2,1-2H3
InChI_3D	1S/C23H24O10/c1-29-12-5-3-11(4-6-12)14-10-31-15-8-17(16(30-2)7-13(15)19(14)25)32-23-22(28)21(27)20(26)18(9-24)33-23/h3-8,10,18,20-24,26-28H,9H2,1-2H3/t18-,20-,21+,22-,23-/m1/s1
AuxInfo	1/0/N:21,22,1,2,3,4,5,6,23,13,7,10,8,14,9,11,12,19,15,17,16,18,20,30,24,28,27,29,32,33,25,31,26/E:(3,4)(5,6)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;d6s8;s3d4;s5;s6d11;;s7d13;s8s14;;s16;s16;s17;s18;;;s19;d15;s9s13;s19s20;s16;s17;s18;s23;s12s20;s10s21;s11s22;s1;s2;s3;s4;s5;s6;s13;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s27;s28;s29;s30;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;6.0759,-.5106,0;5.2044,-2.0109,0;.868,-.4978,0;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;;0,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-1.1701,4.2122,0;-2.1556,4.0423,0;-.5258,3.4474,0;-2.5003,3.098,0;-.8705,2.5031,0;7.8112,-1.5204,0;-1.732,-.0025,0;-3.6317,1.763,0;2.5999,-1.5032,0;2.6052,1.5109,0;-1.8595,2.3236,0;.3454,5.0872,0;-2.1506,5.7923,0;.3402,2.9474,0;-4.2782,1,0;-.8675,1.5031,0;6.9438,-2.0181,0;-.8653,-.5013,0;5.2073,.4943,0;3.9012,-1.7541,0;6.5088,-.2605,0;5.2016,-2.5108,0;.8677,-.9978,0;.8678,2.0138,0;3.911,1.2524,0;-1.3403,4.6823,0;-2.6479,4.1301,0;-.2048,3.8307,0;-2.9326,3.3493,0;-.378,2.4168,0;7.5624,-1.0867,0;8.06,-1.9541,0;8.2449,-1.2716,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;-4.0132,2.0862,0;-3.2503,1.4397,0;.3454,5.5872,0;-2.5829,6.0435,0;.7732,3.1974,0;-4.7702,1.0893,0;
Duplicates	ChEBI191449
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191449.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191449.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191449.sdf