CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185777_s0 (100371)

Formula C₂₀H₂₂O₉

MW 406.39

InChIKey PZVKVKGBUIREFM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 9

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -0.6

logP 0.6875

PSA 149.07

MR 99.3254

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -329.16362

PM7_Total_Energy_ev -5410.60959

PM7_Electronic_Energy_ev -42587.31481

PM7_Dipole_Debye 1.26393

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.998

PM7_LUMO_Energy_ev -0.361

PM7_COSMO_Area_square_ang 389.84

PM7_COSMO_Volue_cubic_ang 447.75

PM7_Electron_Affinity_ev 0.361

PM7_Ionization_Energy_ev 8.998

PM7_Energy_Gap_ev 8.637

PM7_Global_Hardness_ev 4.3185

PM7_Global_Softness_ev 0.2315618849137432

PM7_Chemical_Potential_ev -4.6795

PM7_Electronigativity_ev 4.6795

PM7_Back_Donation_Energy_ev -1.079625

PM7_Electrophilicity_ev 2.535338688201922

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R})-2-[(2~{S})-2-(3,4-dihydroxyphenyl)-7-hydroxy-chroman-5-yl]oxytetrahydropyran-3,4,5-triol

SMILES c1cc(c(cc1C2CCc3c(cc(cc3OC4C(C(C(CO4)O)O)O)O)O2)O)O

Canonical_SMILES O[C@@H]1CO[C@H]([C@H]([C@H]1O)O)Oc1cc(O)cc2c1CC[C@H](O2)c1ccc(c(c1)O)O

InChI 1/C20H22O9/c21-10-6-16-11(2-4-15(28-16)9-1-3-12(22)13(23)5-9)17(7-10)29-20-19(26)18(25)14(24)8-27-20/h1,3,5-7,14-15,18-26H,2,4,8H2

InChI_3D 1S/C20H22O9/c21-10-6-16-11(2-4-15(28-16)9-1-3-12(22)13(23)5-9)17(7-10)29-20-19(26)18(25)14(24)8-27-20/h1,3,5-7,14-15,18-26H,2,4,8H2/t14-,15+,18+,19+,20+/m1/s1

AuxInfo 1/0/N:1,13,2,14,3,4,5,15,6,11,7,9,10,17,16,8,12,18,19,20,25,23,24,26,27,28,22,21,29/rA:51cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s7;s13;;s6s14;s15;s17;s18;s19;s8s16;s15s20;s9;s10;s11;s17;s18;s19;s12s20;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s23;s24;s25;s26;s27;s28;/rC:3.1823,2.7109,0;3.5228,3.6512,0;4.8121,2.1155,0;.868,1.5138,0;;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;.2949,-3.7073,0;3.4774,1.0034,0;-.6958,-3.8775,0;-1.333,-3.1067,0;-.9895,-2.1675,0;.0012,-1.9973,0;2.6052,1.5109,0;.6484,-2.7664,0;4.8533,4.7648,0;6.1476,3.23,0;-.8675,1.5031,0;-2.2169,-4.7428,0;-2.8455,-2.2264,0;-.986,-1.1675,0;.8675,-1.4978,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;.2916,-4.2073,0;.7865,-3.7983,0;3.9696,.9156,0;-.5274,-4.3482,0;-1.6565,-3.488,0;-1.4817,-2.0794,0;-.1686,-1.5271,0;4.5313,5.1473,0;6.3192,3.6996,0;-1.2998,1.2518,0;-2.2201,-5.2427,0;-3.2794,-2.4749,0;-1.4182,-.916,0;

Duplicates ChEBI185777_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185777_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185777_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185777_s0.sdf

Formula	C₂₀H₂₂O₉
MW	406.39
InChIKey	PZVKVKGBUIREFM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	9
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-0.6
logP	0.6875
PSA	149.07
MR	99.3254
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-329.16362
PM7_Total_Energy_ev	-5410.60959
PM7_Electronic_Energy_ev	-42587.31481
PM7_Dipole_Debye	1.26393
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.998
PM7_LUMO_Energy_ev	-0.361
PM7_COSMO_Area_square_ang	389.84
PM7_COSMO_Volue_cubic_ang	447.75
PM7_Electron_Affinity_ev	0.361
PM7_Ionization_Energy_ev	8.998
PM7_Energy_Gap_ev	8.637
PM7_Global_Hardness_ev	4.3185
PM7_Global_Softness_ev	0.2315618849137432
PM7_Chemical_Potential_ev	-4.6795
PM7_Electronigativity_ev	4.6795
PM7_Back_Donation_Energy_ev	-1.079625
PM7_Electrophilicity_ev	2.535338688201922
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R})-2-[(2~{S})-2-(3,4-dihydroxyphenyl)-7-hydroxy-chroman-5-yl]oxytetrahydropyran-3,4,5-triol
SMILES	c1cc(c(cc1C2CCc3c(cc(cc3OC4C(C(C(CO4)O)O)O)O)O2)O)O
Canonical_SMILES	O[C@@H]1CO[C@H]([C@H]([C@H]1O)O)Oc1cc(O)cc2c1CC[C@H](O2)c1ccc(c(c1)O)O
InChI	1/C20H22O9/c21-10-6-16-11(2-4-15(28-16)9-1-3-12(22)13(23)5-9)17(7-10)29-20-19(26)18(25)14(24)8-27-20/h1,3,5-7,14-15,18-26H,2,4,8H2
InChI_3D	1S/C20H22O9/c21-10-6-16-11(2-4-15(28-16)9-1-3-12(22)13(23)5-9)17(7-10)29-20-19(26)18(25)14(24)8-27-20/h1,3,5-7,14-15,18-26H,2,4,8H2/t14-,15+,18+,19+,20+/m1/s1
AuxInfo	1/0/N:1,13,2,14,3,4,5,15,6,11,7,9,10,17,16,8,12,18,19,20,25,23,24,26,27,28,22,21,29/rA:51cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s7;s13;;s6s14;s15;s17;s18;s19;s8s16;s15s20;s9;s10;s11;s17;s18;s19;s12s20;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s23;s24;s25;s26;s27;s28;/rC:3.1823,2.7109,0;3.5228,3.6512,0;4.8121,2.1155,0;.868,1.5138,0;;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;.2949,-3.7073,0;3.4774,1.0034,0;-.6958,-3.8775,0;-1.333,-3.1067,0;-.9895,-2.1675,0;.0012,-1.9973,0;2.6052,1.5109,0;.6484,-2.7664,0;4.8533,4.7648,0;6.1476,3.23,0;-.8675,1.5031,0;-2.2169,-4.7428,0;-2.8455,-2.2264,0;-.986,-1.1675,0;.8675,-1.4978,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;.2916,-4.2073,0;.7865,-3.7983,0;3.9696,.9156,0;-.5274,-4.3482,0;-1.6565,-3.488,0;-1.4817,-2.0794,0;-.1686,-1.5271,0;4.5313,5.1473,0;6.3192,3.6996,0;-1.2998,1.2518,0;-2.2201,-5.2427,0;-3.2794,-2.4749,0;-1.4182,-.916,0;
Duplicates	ChEBI185777_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185777_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185777_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185777_s0.sdf