CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191545_s0 (105336)

Formula C₂₁H₂₂O₁₀

MW 434.4

InChIKey BNNJPJKHDDIDLD-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 1

Chiral_Centers 7

ONatoms 10

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -0.83

logP -0.0186

PSA 166.14

MR 103.693

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -357.15862

PM7_Total_Energy_ev -5828.40919

PM7_Electronic_Energy_ev -46081.35887

PM7_Dipole_Debye 0.90594

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.993

PM7_LUMO_Energy_ev -0.977

PM7_COSMO_Area_square_ang 411.5

PM7_COSMO_Volue_cubic_ang 471.25

PM7_Electron_Affinity_ev 0.977

PM7_Ionization_Energy_ev 8.993

PM7_Energy_Gap_ev 8.016

PM7_Global_Hardness_ev 4.008

PM7_Global_Softness_ev 0.249500998003992

PM7_Chemical_Potential_ev -4.985

PM7_Electronigativity_ev 4.985

PM7_Back_Donation_Energy_ev -1.002

PM7_Electrophilicity_ev 3.1000779690618763

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

SMILES c1cc(cc2c1C(=O)C(C(O2)c3ccc(c(c3)O)O)O)OC4C(C(C(C(O4)C)O)O)O

Canonical_SMILES O[C@@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)C)Oc1ccc2c(c1)O[C@H]([C@@H](C2=O)O)c1ccc(c(c1)O)O

InChI 1/C21H22O10/c1-8-15(24)17(26)19(28)21(29-8)30-10-3-4-11-14(7-10)31-20(18(27)16(11)25)9-2-5-12(22)13(23)6-9/h2-8,15,17-24,26-28H,1H3

InChI_3D 1S/C21H22O10/c1-8-15(24)17(26)19(28)21(29-8)30-10-3-4-11-14(7-10)31-20(18(27)16(11)25)9-2-5-12(22)13(23)6-9/h2-8,15,17-24,26-28H,1H3/t8-,15-,17+,18-,19+,20+,21+/m1/s1

AuxInfo 1/0/N:21,2,3,1,4,5,6,19,8,10,7,11,12,9,17,13,16,15,18,14,20,25,26,29,22,28,27,30,24,31,23/rA:53cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2d5;s6d7;s3d6;s4;s5d11;s7;s8;s13s14;;s16;s16;s17;s18;s19;d13;s9s14;s19s20;s11;s12;s15;s16;s17;s18;s10s20;s1;s2;s3;s4;s5;s6;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s25;s26;s27;s28;s29;s30;/rC:.868,-.4978,0;3.1823,2.7109,0;;3.5228,3.6512,0;4.8121,2.1155,0;.868,1.5138,0;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;0,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;-1.1701,4.2122,0;-2.1556,4.0423,0;-.5258,3.4474,0;-2.5003,3.098,0;-.8705,2.5031,0;-4.0133,3.9774,0;2.5999,-1.5032,0;2.6052,1.5109,0;-1.8595,2.3236,0;4.8533,4.7648,0;6.1476,3.23,0;5.2002,.2965,0;.3454,5.0872,0;-2.1506,5.7923,0;.3402,2.9474,0;-.8675,1.5031,0;.8677,-.9978,0;2.6898,2.6247,0;-.4327,-.2506,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;3.9696,.9156,0;3.6456,-.474,0;-1.3403,4.6823,0;-2.6479,4.13,0;-.2048,3.8307,0;-2.8236,2.7166,0;-.378,2.4168,0;-3.7621,4.4097,0;-4.2646,3.5451,0;-4.4456,4.2287,0;4.5313,5.1473,0;6.3192,3.6996,0;5.5207,-.0873,0;.3454,5.5872,0;-2.5829,6.0435,0;.7732,3.1974,0;

Duplicates ChEBI191545_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191545_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191545_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191545_s0.sdf

Formula	C₂₁H₂₂O₁₀
MW	434.4
InChIKey	BNNJPJKHDDIDLD-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	1
Chiral_Centers	7
ONatoms	10
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-0.83
logP	-0.0186
PSA	166.14
MR	103.693
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-357.15862
PM7_Total_Energy_ev	-5828.40919
PM7_Electronic_Energy_ev	-46081.35887
PM7_Dipole_Debye	0.90594
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.993
PM7_LUMO_Energy_ev	-0.977
PM7_COSMO_Area_square_ang	411.5
PM7_COSMO_Volue_cubic_ang	471.25
PM7_Electron_Affinity_ev	0.977
PM7_Ionization_Energy_ev	8.993
PM7_Energy_Gap_ev	8.016
PM7_Global_Hardness_ev	4.008
PM7_Global_Softness_ev	0.249500998003992
PM7_Chemical_Potential_ev	-4.985
PM7_Electronigativity_ev	4.985
PM7_Back_Donation_Energy_ev	-1.002
PM7_Electrophilicity_ev	3.1000779690618763
OPENEYE_Name	(2~{S},3~{S})-2-(3,4-dihydroxyphenyl)-3-hydroxy-7-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chroman-4-one
SMILES	c1cc(cc2c1C(=O)C(C(O2)c3ccc(c(c3)O)O)O)OC4C(C(C(C(O4)C)O)O)O
Canonical_SMILES	O[C@@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)C)Oc1ccc2c(c1)O[C@H]([C@@H](C2=O)O)c1ccc(c(c1)O)O
InChI	1/C21H22O10/c1-8-15(24)17(26)19(28)21(29-8)30-10-3-4-11-14(7-10)31-20(18(27)16(11)25)9-2-5-12(22)13(23)6-9/h2-8,15,17-24,26-28H,1H3
InChI_3D	1S/C21H22O10/c1-8-15(24)17(26)19(28)21(29-8)30-10-3-4-11-14(7-10)31-20(18(27)16(11)25)9-2-5-12(22)13(23)6-9/h2-8,15,17-24,26-28H,1H3/t8-,15-,17+,18-,19+,20+,21+/m1/s1
AuxInfo	1/0/N:21,2,3,1,4,5,6,19,8,10,7,11,12,9,17,13,16,15,18,14,20,25,26,29,22,28,27,30,24,31,23/rA:53cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2d5;s6d7;s3d6;s4;s5d11;s7;s8;s13s14;;s16;s16;s17;s18;s19;d13;s9s14;s19s20;s11;s12;s15;s16;s17;s18;s10s20;s1;s2;s3;s4;s5;s6;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s25;s26;s27;s28;s29;s30;/rC:.868,-.4978,0;3.1823,2.7109,0;;3.5228,3.6512,0;4.8121,2.1155,0;.868,1.5138,0;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;0,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;-1.1701,4.2122,0;-2.1556,4.0423,0;-.5258,3.4474,0;-2.5003,3.098,0;-.8705,2.5031,0;-4.0133,3.9774,0;2.5999,-1.5032,0;2.6052,1.5109,0;-1.8595,2.3236,0;4.8533,4.7648,0;6.1476,3.23,0;5.2002,.2965,0;.3454,5.0872,0;-2.1506,5.7923,0;.3402,2.9474,0;-.8675,1.5031,0;.8677,-.9978,0;2.6898,2.6247,0;-.4327,-.2506,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;3.9696,.9156,0;3.6456,-.474,0;-1.3403,4.6823,0;-2.6479,4.13,0;-.2048,3.8307,0;-2.8236,2.7166,0;-.378,2.4168,0;-3.7621,4.4097,0;-4.2646,3.5451,0;-4.4456,4.2287,0;4.5313,5.1473,0;6.3192,3.6996,0;5.5207,-.0873,0;.3454,5.5872,0;-2.5829,6.0435,0;.7732,3.1974,0;
Duplicates	ChEBI191545_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191545_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191545_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191545_s0.sdf