CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7775 (3465)

Formula C₂₂H₂₂O₉

MW 430.41

InChIKey MGJLSBDCWOSMHL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.78

logP 0.6473

PSA 138.82

MR 108.557

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -290.01919

PM7_Total_Energy_ev -5655.13283

PM7_Electronic_Energy_ev -44178.54687

PM7_Dipole_Debye 5.24925

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.709

PM7_LUMO_Energy_ev -0.574

PM7_COSMO_Area_square_ang 421.37

PM7_COSMO_Volue_cubic_ang 478.19

PM7_Electron_Affinity_ev 0.574

PM7_Ionization_Energy_ev 8.709

PM7_Energy_Gap_ev 8.135

PM7_Global_Hardness_ev 4.0675

PM7_Global_Softness_ev 0.24585125998770743

PM7_Chemical_Potential_ev -4.6415

PM7_Electronigativity_ev 4.6415

PM7_Back_Donation_Energy_ev -1.016875

PM7_Electrophilicity_ev 2.648251044867855

OPENEYE_Name 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(ccc3c2=O)OC4C(C(C(C(O4)CO)O)O)O)OC

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(c3=O)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3

InChI_3D 1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1

AuxInfo 1/0/N:21,1,2,4,5,6,3,7,22,13,8,11,12,9,14,10,19,15,17,16,18,20,29,23,27,26,28,31,24,30,25/E:(2,3)(4,5)/rA:53cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s8d13;s9s14;;s16;s16;s17;s18;;s19;d15;s10s13;s19s20;s16;s17;s18;s22;s12s20;s11s21;s1;s2;s3;s4;s5;s6;s7;s13;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s26;s27;s28;s29;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;.868,-.4978,0;6.0759,-.5106,0;5.2044,-2.0109,0;;.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;-3.3584,.3957,0;-3.7096,1.332,0;-2.3728,.226,0;-3.0688,2.1065,0;-1.732,1.0005,0;7.8112,-1.5204,0;-2.4882,3.7574,0;2.5999,-1.5032,0;2.6052,1.5109,0;-2.0768,1.9447,0;-3.3479,-1.3543,0;-5.2173,.4436,0;-1.5038,-.2688,0;-2.1564,4.7007,0;-.8675,1.5031,0;6.9438,-2.0181,0;5.2073,.4943,0;3.9012,-1.7541,0;.8677,-.9978,0;6.5088,-.2605,0;5.2016,-2.5108,0;-.4327,-.2506,0;.8678,2.0138,0;3.911,1.2524,0;-3.8501,.305,0;-4.034,1.7125,0;-2.5415,-.2447,0;-3.504,2.3526,0;-1.4088,.6191,0;7.5624,-1.0867,0;8.06,-1.9541,0;8.2449,-1.2716,0;-2.9599,3.9233,0;-2.0165,3.5915,0;-3.7794,-1.6068,0;-5.6525,.6898,0;-1.5008,-.7688,0;-2.4819,5.0802,0;

Duplicates ChEBI7775

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7775.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7775.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7775.sdf

Formula	C₂₂H₂₂O₉
MW	430.41
InChIKey	MGJLSBDCWOSMHL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.78
logP	0.6473
PSA	138.82
MR	108.557
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-290.01919
PM7_Total_Energy_ev	-5655.13283
PM7_Electronic_Energy_ev	-44178.54687
PM7_Dipole_Debye	5.24925
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.709
PM7_LUMO_Energy_ev	-0.574
PM7_COSMO_Area_square_ang	421.37
PM7_COSMO_Volue_cubic_ang	478.19
PM7_Electron_Affinity_ev	0.574
PM7_Ionization_Energy_ev	8.709
PM7_Energy_Gap_ev	8.135
PM7_Global_Hardness_ev	4.0675
PM7_Global_Softness_ev	0.24585125998770743
PM7_Chemical_Potential_ev	-4.6415
PM7_Electronigativity_ev	4.6415
PM7_Back_Donation_Energy_ev	-1.016875
PM7_Electrophilicity_ev	2.648251044867855
OPENEYE_Name	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(ccc3c2=O)OC4C(C(C(C(O4)CO)O)O)O)OC
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(c3=O)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3
InChI_3D	1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1
AuxInfo	1/0/N:21,1,2,4,5,6,3,7,22,13,8,11,12,9,14,10,19,15,17,16,18,20,29,23,27,26,28,31,24,30,25/E:(2,3)(4,5)/rA:53cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s8d13;s9s14;;s16;s16;s17;s18;;s19;d15;s10s13;s19s20;s16;s17;s18;s22;s12s20;s11s21;s1;s2;s3;s4;s5;s6;s7;s13;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s26;s27;s28;s29;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;.868,-.4978,0;6.0759,-.5106,0;5.2044,-2.0109,0;;.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;-3.3584,.3957,0;-3.7096,1.332,0;-2.3728,.226,0;-3.0688,2.1065,0;-1.732,1.0005,0;7.8112,-1.5204,0;-2.4882,3.7574,0;2.5999,-1.5032,0;2.6052,1.5109,0;-2.0768,1.9447,0;-3.3479,-1.3543,0;-5.2173,.4436,0;-1.5038,-.2688,0;-2.1564,4.7007,0;-.8675,1.5031,0;6.9438,-2.0181,0;5.2073,.4943,0;3.9012,-1.7541,0;.8677,-.9978,0;6.5088,-.2605,0;5.2016,-2.5108,0;-.4327,-.2506,0;.8678,2.0138,0;3.911,1.2524,0;-3.8501,.305,0;-4.034,1.7125,0;-2.5415,-.2447,0;-3.504,2.3526,0;-1.4088,.6191,0;7.5624,-1.0867,0;8.06,-1.9541,0;8.2449,-1.2716,0;-2.9599,3.9233,0;-2.0165,3.5915,0;-3.7794,-1.6068,0;-5.6525,.6898,0;-1.5008,-.7688,0;-2.4819,5.0802,0;
Duplicates	ChEBI7775
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7775.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7775.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7775.sdf