CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193211_s0 (106583)

Formula C₂₁H₂₂O₉

MW 418.4

InChIKey SMIANZMWOZURTO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.01

logP 1.0106

PSA 145.91

MR 102.531

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -334.80838

PM7_Total_Energy_ev -5533.82173

PM7_Electronic_Energy_ev -43307.05388

PM7_Dipole_Debye 2.99029

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.439

PM7_LUMO_Energy_ev -0.703

PM7_COSMO_Area_square_ang 400.59

PM7_COSMO_Volue_cubic_ang 458.82

PM7_Electron_Affinity_ev 0.703

PM7_Ionization_Energy_ev 9.439

PM7_Energy_Gap_ev 8.736

PM7_Global_Hardness_ev 4.368

PM7_Global_Softness_ev 0.22893772893772893

PM7_Chemical_Potential_ev -5.071

PM7_Electronigativity_ev 5.071

PM7_Back_Donation_Energy_ev -1.092

PM7_Electrophilicity_ev 2.943571543040293

OPENEYE_Name (2~{R})-5,7-dihydroxy-2-[4-[(2~{S},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxyphenyl]chroman-4-one

SMILES c1cc(ccc1C2CC(=O)c3c(cc(cc3O)O)O2)OC4C(C(C(C(O4)C)O)O)O

Canonical_SMILES Oc1cc2O[C@H](CC(=O)c2c(c1)O)c1ccc(cc1)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@@H]1O)O)O

InChI 1/C21H22O9/c1-9-18(25)19(26)20(27)21(28-9)29-12-4-2-10(3-5-12)15-8-14(24)17-13(23)6-11(22)7-16(17)30-15/h2-7,9,15,18-23,25-27H,8H2,1H3

InChI_3D 1S/C21H22O9/c1-9-18(25)19(26)20(27)21(28-9)29-12-4-2-10(3-5-12)15-8-14(24)17-13(23)6-11(22)7-16(17)30-15/h2-7,9,15,18-23,25-27H,8H2,1H3/t9-,15-,18+,19+,20+,21+/m1/s1

AuxInfo 1/0/N:21,1,2,3,4,6,5,14,19,8,11,10,12,13,15,9,7,17,16,18,20,25,26,22,28,27,29,24,30,23/E:(2,3)(4,5)/rA:52cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s3d4;s5d6;s6d7;s7;s13;s8s14;;s16;s16;s17;s18;s19;d13;s9s15;s19s20;s11;s12;s16;s17;s18;s10s20;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s25;s26;s27;s28;s29;/rC:4.8077,2.1103,0;3.179,2.7081,0;5.1541,3.054,0;3.5253,3.6518,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;7.4788,5.5218,0;7.1457,6.4648,0;6.8332,4.7582,0;6.157,6.6459,0;5.8444,4.9393,0;4.6508,7.5368,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.5013,5.884,0;-.8675,1.5031,0;.8675,-1.4978,0;8.5961,4.1749,0;8.8717,6.7539,0;6.4858,3.8204,0;4.8591,4.7683,0;5.1275,1.726,0;2.6865,2.6219,0;5.6469,3.138,0;3.2038,4.0347,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;7.9137,5.7685,0;7.1495,6.9648,0;7.265,4.5061,0;6.332,7.1142,0;5.8421,4.4393,0;4.9053,7.9672,0;4.3962,7.1065,0;4.2204,7.7914,0;-1.2998,1.2518,0;1.3004,-1.748,0;9.089,4.259,0;9.0467,7.2223,0;6.8051,3.4356,0;

Duplicates ChEBI193211_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193211_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193211_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193211_s0.sdf

Formula	C₂₁H₂₂O₉
MW	418.4
InChIKey	SMIANZMWOZURTO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.01
logP	1.0106
PSA	145.91
MR	102.531
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-334.80838
PM7_Total_Energy_ev	-5533.82173
PM7_Electronic_Energy_ev	-43307.05388
PM7_Dipole_Debye	2.99029
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.439
PM7_LUMO_Energy_ev	-0.703
PM7_COSMO_Area_square_ang	400.59
PM7_COSMO_Volue_cubic_ang	458.82
PM7_Electron_Affinity_ev	0.703
PM7_Ionization_Energy_ev	9.439
PM7_Energy_Gap_ev	8.736
PM7_Global_Hardness_ev	4.368
PM7_Global_Softness_ev	0.22893772893772893
PM7_Chemical_Potential_ev	-5.071
PM7_Electronigativity_ev	5.071
PM7_Back_Donation_Energy_ev	-1.092
PM7_Electrophilicity_ev	2.943571543040293
OPENEYE_Name	(2~{R})-5,7-dihydroxy-2-[4-[(2~{S},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxyphenyl]chroman-4-one
SMILES	c1cc(ccc1C2CC(=O)c3c(cc(cc3O)O)O2)OC4C(C(C(C(O4)C)O)O)O
Canonical_SMILES	Oc1cc2O[C@H](CC(=O)c2c(c1)O)c1ccc(cc1)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C21H22O9/c1-9-18(25)19(26)20(27)21(28-9)29-12-4-2-10(3-5-12)15-8-14(24)17-13(23)6-11(22)7-16(17)30-15/h2-7,9,15,18-23,25-27H,8H2,1H3
InChI_3D	1S/C21H22O9/c1-9-18(25)19(26)20(27)21(28-9)29-12-4-2-10(3-5-12)15-8-14(24)17-13(23)6-11(22)7-16(17)30-15/h2-7,9,15,18-23,25-27H,8H2,1H3/t9-,15-,18+,19+,20+,21+/m1/s1
AuxInfo	1/0/N:21,1,2,3,4,6,5,14,19,8,11,10,12,13,15,9,7,17,16,18,20,25,26,22,28,27,29,24,30,23/E:(2,3)(4,5)/rA:52cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s3d4;s5d6;s6d7;s7;s13;s8s14;;s16;s16;s17;s18;s19;d13;s9s15;s19s20;s11;s12;s16;s17;s18;s10s20;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s25;s26;s27;s28;s29;/rC:4.8077,2.1103,0;3.179,2.7081,0;5.1541,3.054,0;3.5253,3.6518,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;7.4788,5.5218,0;7.1457,6.4648,0;6.8332,4.7582,0;6.157,6.6459,0;5.8444,4.9393,0;4.6508,7.5368,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.5013,5.884,0;-.8675,1.5031,0;.8675,-1.4978,0;8.5961,4.1749,0;8.8717,6.7539,0;6.4858,3.8204,0;4.8591,4.7683,0;5.1275,1.726,0;2.6865,2.6219,0;5.6469,3.138,0;3.2038,4.0347,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;7.9137,5.7685,0;7.1495,6.9648,0;7.265,4.5061,0;6.332,7.1142,0;5.8421,4.4393,0;4.9053,7.9672,0;4.3962,7.1065,0;4.2204,7.7914,0;-1.2998,1.2518,0;1.3004,-1.748,0;9.089,4.259,0;9.0467,7.2223,0;6.8051,3.4356,0;
Duplicates	ChEBI193211_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193211_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193211_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193211_s0.sdf