CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193229 (106597)

Formula C₂₁H₂₂O₉

MW 418.4

InChIKey OVWZFLKQVPSRDZ-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 -0.33

logP 1.0106

PSA 145.91

MR 102.531

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -331.48078

PM7_Total_Energy_ev -5533.77306

PM7_Electronic_Energy_ev -44954.63425

PM7_Dipole_Debye 4.58057

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.582

PM7_LUMO_Energy_ev -0.866

PM7_COSMO_Area_square_ang 395.06

PM7_COSMO_Volue_cubic_ang 463.32

PM7_Electron_Affinity_ev 0.866

PM7_Ionization_Energy_ev 9.582

PM7_Energy_Gap_ev 8.716

PM7_Global_Hardness_ev 4.358

PM7_Global_Softness_ev 0.22946305644791187

PM7_Chemical_Potential_ev -5.224

PM7_Electronigativity_ev 5.224

PM7_Back_Donation_Energy_ev -1.0895

PM7_Electrophilicity_ev 3.131043597980725

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

SMILES c1cc(ccc1C2CC(=O)c3c(cc(cc3OC4C(C(C(C(O4)C)O)O)O)O)O2)O

Canonical_SMILES O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O)O)C)Oc1cc(O)cc2c1C(=O)C[C@H](O2)c1ccc(cc1)O

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

InChI_3D 1S/C21H22O9/c1-9-18(25)19(26)20(27)21(28-9)30-16-7-12(23)6-15-17(16)13(24)8-14(29-15)10-2-4-11(22)5-3-10/h2-7,9,14,18-23,25-27H,8H2,1H3/t9-,14-,18-,19+,20+,21-/m0/s1

AuxInfo 1/0/N:21,1,2,3,4,5,6,14,19,8,10,11,13,15,9,12,7,17,16,18,20,25,26,22,28,27,29,24,23,30/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;s10;s11;s16;s17;s18;s12s20;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s25;s26;s27;s28;s29;/rC:3.179,2.7081,0;4.8077,2.1103,0;3.5253,3.6518,0;5.1541,3.054,0;.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;-1.6276,-3.3464,0;-1.9756,-2.4089,0;-.6427,-3.5196,0;-1.3321,-1.6367,0;.0008,-2.7473,0;-2.8523,-.7698,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.3406,-1.802,0;4.8591,4.7683,0;-.8675,1.5031,0;-1.6233,-5.0964,0;-3.4864,-3.292,0;.875,-4.3909,0;.8671,-2.2478,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-2.1196,-3.4354,0;-2.2987,-2.0273,0;-.813,-3.9897,0;-1.1645,-1.1656,0;.3228,-3.1299,0;-3.1,-1.2042,0;-2.6046,-.3355,0;-3.2867,-.5222,0;4.5388,5.1521,0;-1.2998,1.2518,0;-2.0557,-5.3475,0;-3.9208,-3.0443,0;.8762,-4.8909,0;

Duplicates ChEBI193229

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193229.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193229.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193229.sdf

Formula	C₂₁H₂₂O₉
MW	418.4
InChIKey	OVWZFLKQVPSRDZ-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	-0.33
logP	1.0106
PSA	145.91
MR	102.531
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-331.48078
PM7_Total_Energy_ev	-5533.77306
PM7_Electronic_Energy_ev	-44954.63425
PM7_Dipole_Debye	4.58057
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.582
PM7_LUMO_Energy_ev	-0.866
PM7_COSMO_Area_square_ang	395.06
PM7_COSMO_Volue_cubic_ang	463.32
PM7_Electron_Affinity_ev	0.866
PM7_Ionization_Energy_ev	9.582
PM7_Energy_Gap_ev	8.716
PM7_Global_Hardness_ev	4.358
PM7_Global_Softness_ev	0.22946305644791187
PM7_Chemical_Potential_ev	-5.224
PM7_Electronigativity_ev	5.224
PM7_Back_Donation_Energy_ev	-1.0895
PM7_Electrophilicity_ev	3.131043597980725
OPENEYE_Name	(2~{S})-7-hydroxy-2-(4-hydroxyphenyl)-5-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chroman-4-one
SMILES	c1cc(ccc1C2CC(=O)c3c(cc(cc3OC4C(C(C(C(O4)C)O)O)O)O)O2)O
Canonical_SMILES	O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O)O)C)Oc1cc(O)cc2c1C(=O)C[C@H](O2)c1ccc(cc1)O
InChI	1/C21H22O9/c1-9-18(25)19(26)20(27)21(28-9)30-16-7-12(23)6-15-17(16)13(24)8-14(29-15)10-2-4-11(22)5-3-10/h2-7,9,14,18-23,25-27H,8H2,1H3
InChI_3D	1S/C21H22O9/c1-9-18(25)19(26)20(27)21(28-9)30-16-7-12(23)6-15-17(16)13(24)8-14(29-15)10-2-4-11(22)5-3-10/h2-7,9,14,18-23,25-27H,8H2,1H3/t9-,14-,18-,19+,20+,21-/m0/s1
AuxInfo	1/0/N:21,1,2,3,4,5,6,14,19,8,10,11,13,15,9,12,7,17,16,18,20,25,26,22,28,27,29,24,23,30/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;s10;s11;s16;s17;s18;s12s20;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s25;s26;s27;s28;s29;/rC:3.179,2.7081,0;4.8077,2.1103,0;3.5253,3.6518,0;5.1541,3.054,0;.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;-1.6276,-3.3464,0;-1.9756,-2.4089,0;-.6427,-3.5196,0;-1.3321,-1.6367,0;.0008,-2.7473,0;-2.8523,-.7698,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.3406,-1.802,0;4.8591,4.7683,0;-.8675,1.5031,0;-1.6233,-5.0964,0;-3.4864,-3.292,0;.875,-4.3909,0;.8671,-2.2478,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-2.1196,-3.4354,0;-2.2987,-2.0273,0;-.813,-3.9897,0;-1.1645,-1.1656,0;.3228,-3.1299,0;-3.1,-1.2042,0;-2.6046,-.3355,0;-3.2867,-.5222,0;4.5388,5.1521,0;-1.2998,1.2518,0;-2.0557,-5.3475,0;-3.9208,-3.0443,0;.8762,-4.8909,0;
Duplicates	ChEBI193229
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193229.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193229.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193229.sdf