CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2929 (919)

Formula C₂₂H₂₆O₁₀

MW 450.44

InChIKey IJMWYFHXJWRHQH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 10

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.07

logP 0.3514

PSA 158.3

MR 109.763

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -372.10554

PM7_Total_Energy_ev -6005.27366

PM7_Electronic_Energy_ev -52259.80864

PM7_Dipole_Debye 6.43228

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.836

PM7_LUMO_Energy_ev -0.599

PM7_COSMO_Area_square_ang 418.29

PM7_COSMO_Volue_cubic_ang 506.76

PM7_Electron_Affinity_ev 0.599

PM7_Ionization_Energy_ev 8.836

PM7_Energy_Gap_ev 8.237

PM7_Global_Hardness_ev 4.1185

PM7_Global_Softness_ev 0.24280684715308973

PM7_Chemical_Potential_ev -4.7175

PM7_Electronigativity_ev 4.7175

PM7_Back_Donation_Energy_ev -1.029625

PM7_Electrophilicity_ev 2.701809669782688

OPENEYE_Name (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[3-hydroxy-5-[(2~{S})-7-hydroxychroman-2-yl]-2-methoxy-phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES c1cc(cc2c1CCC(O2)c3cc(c(c(c3)OC4C(C(C(C(O4)CO)O)O)O)OC)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc(cc(c2OC)O)[C@@H]2CCc3c(O2)cc(cc3)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C22H26O10/c1-29-21-13(25)6-11(14-5-3-10-2-4-12(24)8-15(10)30-14)7-16(21)31-22-20(28)19(27)18(26)17(9-23)32-22/h2,4,6-8,14,17-20,22-28H,3,5,9H2,1H3

InChI_3D 1S/C22H26O10/c1-29-21-13(25)6-11(14-5-3-10-2-4-12(24)8-15(10)30-14)7-16(21)31-22-20(28)19(27)18(26)17(9-23)32-22/h2,4,6-8,14,17-20,22-28H,3,5,9H2,1H3/t14-,17+,18+,19-,20+,22+/m0/s1

AuxInfo 1/0/N:21,1,13,2,14,3,4,5,22,6,7,9,10,15,8,11,19,17,16,18,12,20,30,25,26,28,27,29,32,23,31,24/rA:58cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3s4;s5d6;s2d5;s3;d4;d10s11;s6;s13;s7s14;;s16;s16;s17;s18;;s19;s8s15;s19s20;s9;s10;s16;s17;s18;s22;s11s20;s12s21;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s25;s26;s27;s28;s29;s30;/rC:.868,-.4978,0;;5.8423,1.4628,0;5.5376,-.2453,0;.868,1.5138,0;1.736,-.0012,0;5.2002,.6961,0;1.7374,1.0057,0;0,1.0057,0;6.8319,1.2862,0;6.5272,-.4218,0;7.1794,.3431,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;5.3371,-3.6209,0;6.1972,-4.1311,0;5.3431,-2.6209,0;7.0722,-3.6362,0;6.218,-2.126,0;8.8081,.9322,0;8.7993,-3.3544,0;2.6052,1.5109,0;7.087,-2.6312,0;-.8675,1.5031,0;7.4739,2.0529,0;3.6162,-3.3034,0;5.0579,-5.4594,0;5.0085,-1.6785,0;9.7863,-3.1934,0;6.8646,-1.3632,0;8.1638,.1675,0;.8677,-.9978,0;-.4327,-.2506,0;5.6716,1.9327,0;5.2149,-.6272,0;.8678,2.0138,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;5.1615,-4.089,0;6.5148,-4.5173,0;4.8501,-2.7043,0;7.2381,-4.1079,0;5.8993,-1.7408,0;9.1905,.6101,0;8.4258,1.2544,0;9.1303,1.3146,0;8.8799,-3.8479,0;8.7188,-2.861,0;-1.2998,1.2518,0;7.3025,2.5226,0;3.2917,-3.6839,0;5.2238,-5.9311,0;4.5168,-1.5878,0;10.1028,-3.5805,0;

Duplicates ChEBI2929

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2929.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2929.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2929.sdf

Formula	C₂₂H₂₆O₁₀
MW	450.44
InChIKey	IJMWYFHXJWRHQH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	10
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.07
logP	0.3514
PSA	158.3
MR	109.763
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-372.10554
PM7_Total_Energy_ev	-6005.27366
PM7_Electronic_Energy_ev	-52259.80864
PM7_Dipole_Debye	6.43228
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.836
PM7_LUMO_Energy_ev	-0.599
PM7_COSMO_Area_square_ang	418.29
PM7_COSMO_Volue_cubic_ang	506.76
PM7_Electron_Affinity_ev	0.599
PM7_Ionization_Energy_ev	8.836
PM7_Energy_Gap_ev	8.237
PM7_Global_Hardness_ev	4.1185
PM7_Global_Softness_ev	0.24280684715308973
PM7_Chemical_Potential_ev	-4.7175
PM7_Electronigativity_ev	4.7175
PM7_Back_Donation_Energy_ev	-1.029625
PM7_Electrophilicity_ev	2.701809669782688
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[3-hydroxy-5-[(2~{S})-7-hydroxychroman-2-yl]-2-methoxy-phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	c1cc(cc2c1CCC(O2)c3cc(c(c(c3)OC4C(C(C(C(O4)CO)O)O)O)OC)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc(cc(c2OC)O)[C@@H]2CCc3c(O2)cc(cc3)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C22H26O10/c1-29-21-13(25)6-11(14-5-3-10-2-4-12(24)8-15(10)30-14)7-16(21)31-22-20(28)19(27)18(26)17(9-23)32-22/h2,4,6-8,14,17-20,22-28H,3,5,9H2,1H3
InChI_3D	1S/C22H26O10/c1-29-21-13(25)6-11(14-5-3-10-2-4-12(24)8-15(10)30-14)7-16(21)31-22-20(28)19(27)18(26)17(9-23)32-22/h2,4,6-8,14,17-20,22-28H,3,5,9H2,1H3/t14-,17+,18+,19-,20+,22+/m0/s1
AuxInfo	1/0/N:21,1,13,2,14,3,4,5,22,6,7,9,10,15,8,11,19,17,16,18,12,20,30,25,26,28,27,29,32,23,31,24/rA:58cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3s4;s5d6;s2d5;s3;d4;d10s11;s6;s13;s7s14;;s16;s16;s17;s18;;s19;s8s15;s19s20;s9;s10;s16;s17;s18;s22;s11s20;s12s21;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s25;s26;s27;s28;s29;s30;/rC:.868,-.4978,0;;5.8423,1.4628,0;5.5376,-.2453,0;.868,1.5138,0;1.736,-.0012,0;5.2002,.6961,0;1.7374,1.0057,0;0,1.0057,0;6.8319,1.2862,0;6.5272,-.4218,0;7.1794,.3431,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;5.3371,-3.6209,0;6.1972,-4.1311,0;5.3431,-2.6209,0;7.0722,-3.6362,0;6.218,-2.126,0;8.8081,.9322,0;8.7993,-3.3544,0;2.6052,1.5109,0;7.087,-2.6312,0;-.8675,1.5031,0;7.4739,2.0529,0;3.6162,-3.3034,0;5.0579,-5.4594,0;5.0085,-1.6785,0;9.7863,-3.1934,0;6.8646,-1.3632,0;8.1638,.1675,0;.8677,-.9978,0;-.4327,-.2506,0;5.6716,1.9327,0;5.2149,-.6272,0;.8678,2.0138,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;5.1615,-4.089,0;6.5148,-4.5173,0;4.8501,-2.7043,0;7.2381,-4.1079,0;5.8993,-1.7408,0;9.1905,.6101,0;8.4258,1.2544,0;9.1303,1.3146,0;8.8799,-3.8479,0;8.7188,-2.861,0;-1.2998,1.2518,0;7.3025,2.5226,0;3.2917,-3.6839,0;5.2238,-5.9311,0;4.5168,-1.5878,0;10.1028,-3.5805,0;
Duplicates	ChEBI2929
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2929.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2929.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2929.sdf