CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187041_s0 (101499)

Formula C₂₁H₂₂O₁₀

MW 434.4

InChIKey WXANVFPYSSGKNA-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 10

Unbranched_Chain 2

Chiral_Centers 6

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 -0.82

logP -0.017

PSA 166.14

MR 103.693

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -374.65966

PM7_Total_Energy_ev -5829.01845

PM7_Electronic_Energy_ev -47663.64898

PM7_Dipole_Debye 4.05268

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.54

PM7_LUMO_Energy_ev -0.734

PM7_COSMO_Area_square_ang 405.49

PM7_COSMO_Volue_cubic_ang 470.65

PM7_Electron_Affinity_ev 0.734

PM7_Ionization_Energy_ev 9.54

PM7_Energy_Gap_ev 8.806

PM7_Global_Hardness_ev 4.403

PM7_Global_Softness_ev 0.2271178741766977

PM7_Chemical_Potential_ev -5.137

PM7_Electronigativity_ev 5.137

PM7_Back_Donation_Energy_ev -1.10075

PM7_Electrophilicity_ev 2.9966805587099703

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

SMILES c1ccc(c(c1)C2CC(=O)c3c(cc(cc3O)OC4C(C(C(C(O4)CO)O)O)O)O2)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc3O[C@H](CC(=O)c3c(c2)O)c2ccccc2O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-9-5-12(24)17-13(25)7-14(30-15(17)6-9)10-3-1-2-4-11(10)23/h1-6,14,16,18-24,26-28H,7-8H2

InChI_3D 1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-9-5-12(24)17-13(25)7-14(30-15(17)6-9)10-3-1-2-4-11(10)23/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16-,18-,19+,20+,21-/m1/s1

AuxInfo 1/0/N:1,2,3,4,6,5,14,21,11,8,10,12,13,15,9,19,7,17,16,18,20,30,25,26,22,28,27,29,31,23,24/rA:53cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d5s7;d4s8;s5d6;s6d7;s7;s13;s8s14;;s16;s16;s17;s18;s19;d13;s9s15;s19s20;s10;s12;s16;s17;s18;s21;s11s20;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s25;s26;s27;s28;s29;s30;/rC:3.5201,3.6508,0;4.5044,3.8276,0;3.1756,2.712,0;5.1507,3.0578,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.8128,2.1111,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-3.3584,.3957,0;-3.7096,1.332,0;-2.3728,.226,0;-3.0688,2.1065,0;-1.732,1.0005,0;-2.4882,3.7574,0;2.5998,-1.5032,0;2.6052,1.5109,0;-2.0768,1.9447,0;5.4558,1.3453,0;.8675,-1.4978,0;-3.3479,-1.3543,0;-5.2173,.4436,0;-1.5038,-.2688,0;-2.1564,4.7007,0;-.8675,1.5031,0;3.1986,4.0338,0;4.6746,4.2978,0;2.6831,2.6258,0;5.6428,3.1462,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-3.8501,.305,0;-4.034,1.7125,0;-2.5415,-.2447,0;-3.504,2.3526,0;-1.4088,.6191,0;-2.9599,3.9233,0;-2.0165,3.5915,0;5.9482,1.4322,0;1.3004,-1.748,0;-3.7794,-1.6068,0;-5.6525,.6898,0;-1.5008,-.7688,0;-2.4819,5.0802,0;

Duplicates ChEBI187041_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187041_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187041_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187041_s0.sdf

Formula	C₂₁H₂₂O₁₀
MW	434.4
InChIKey	WXANVFPYSSGKNA-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	10
Unbranched_Chain	2
Chiral_Centers	6
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	-0.82
logP	-0.017
PSA	166.14
MR	103.693
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-374.65966
PM7_Total_Energy_ev	-5829.01845
PM7_Electronic_Energy_ev	-47663.64898
PM7_Dipole_Debye	4.05268
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.54
PM7_LUMO_Energy_ev	-0.734
PM7_COSMO_Area_square_ang	405.49
PM7_COSMO_Volue_cubic_ang	470.65
PM7_Electron_Affinity_ev	0.734
PM7_Ionization_Energy_ev	9.54
PM7_Energy_Gap_ev	8.806
PM7_Global_Hardness_ev	4.403
PM7_Global_Softness_ev	0.2271178741766977
PM7_Chemical_Potential_ev	-5.137
PM7_Electronigativity_ev	5.137
PM7_Back_Donation_Energy_ev	-1.10075
PM7_Electrophilicity_ev	2.9966805587099703
OPENEYE_Name	(2~{R})-5-hydroxy-2-(2-hydroxyphenyl)-7-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chroman-4-one
SMILES	c1ccc(c(c1)C2CC(=O)c3c(cc(cc3O)OC4C(C(C(C(O4)CO)O)O)O)O2)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc3O[C@H](CC(=O)c3c(c2)O)c2ccccc2O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-9-5-12(24)17-13(25)7-14(30-15(17)6-9)10-3-1-2-4-11(10)23/h1-6,14,16,18-24,26-28H,7-8H2
InChI_3D	1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-9-5-12(24)17-13(25)7-14(30-15(17)6-9)10-3-1-2-4-11(10)23/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16-,18-,19+,20+,21-/m1/s1
AuxInfo	1/0/N:1,2,3,4,6,5,14,21,11,8,10,12,13,15,9,19,7,17,16,18,20,30,25,26,22,28,27,29,31,23,24/rA:53cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d5s7;d4s8;s5d6;s6d7;s7;s13;s8s14;;s16;s16;s17;s18;s19;d13;s9s15;s19s20;s10;s12;s16;s17;s18;s21;s11s20;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s25;s26;s27;s28;s29;s30;/rC:3.5201,3.6508,0;4.5044,3.8276,0;3.1756,2.712,0;5.1507,3.0578,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.8128,2.1111,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-3.3584,.3957,0;-3.7096,1.332,0;-2.3728,.226,0;-3.0688,2.1065,0;-1.732,1.0005,0;-2.4882,3.7574,0;2.5998,-1.5032,0;2.6052,1.5109,0;-2.0768,1.9447,0;5.4558,1.3453,0;.8675,-1.4978,0;-3.3479,-1.3543,0;-5.2173,.4436,0;-1.5038,-.2688,0;-2.1564,4.7007,0;-.8675,1.5031,0;3.1986,4.0338,0;4.6746,4.2978,0;2.6831,2.6258,0;5.6428,3.1462,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-3.8501,.305,0;-4.034,1.7125,0;-2.5415,-.2447,0;-3.504,2.3526,0;-1.4088,.6191,0;-2.9599,3.9233,0;-2.0165,3.5915,0;5.9482,1.4322,0;1.3004,-1.748,0;-3.7794,-1.6068,0;-5.6525,.6898,0;-1.5008,-.7688,0;-2.4819,5.0802,0;
Duplicates	ChEBI187041_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187041_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187041_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187041_s0.sdf