CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188309_s0 (102658)

Formula C₂₂H₃₄O₁₂

MW 490.5

InChIKey STVIMSVCYHRGIY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 70

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 12

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -1.24

logP -2.5242

PSA 198.76

MR 114.278

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -496.59853

PM7_Total_Energy_ev -6704.18619

PM7_Electronic_Energy_ev -64020.68045

PM7_Dipole_Debye 4.1952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.365

PM7_LUMO_Energy_ev -0.253

PM7_COSMO_Area_square_ang 440.27

PM7_COSMO_Volue_cubic_ang 567.97

PM7_Electron_Affinity_ev 0.253

PM7_Ionization_Energy_ev 9.365

PM7_Energy_Gap_ev 9.112

PM7_Global_Hardness_ev 4.556

PM7_Global_Softness_ev 0.21949078138718173

PM7_Chemical_Potential_ev -4.809

PM7_Electronigativity_ev 4.809

PM7_Back_Donation_Energy_ev -1.139

PM7_Electrophilicity_ev 2.538024692712906

OPENEYE_Name (2~{R},3~{S},4~{S},5~{S},6~{S})-2-(hydroxymethyl)-6-[5-isopropyl-2-methyl-3-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenoxy]tetrahydropyran-3,4,5-triol

SMILES c1c(cc(c(c1OC2C(C(C(C(O2)CO)O)O)O)C)OC3C(C(C(C(O3)CO)O)O)O)C(C)C

Canonical_SMILES OC[C@@H]1O[C@H](Oc2cc(cc(c2C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)C(C)C)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C22H34O12/c1-8(2)10-4-11(31-21-19(29)17(27)15(25)13(6-23)33-21)9(3)12(5-10)32-22-20(30)18(28)16(26)14(7-24)34-22/h4-5,8,13-30H,6-7H2,1-3H3

InChI_3D 1S/C22H34O12/c1-8(2)10-4-11(31-21-19(29)17(27)15(25)13(6-23)33-21)9(3)12(5-10)32-22-20(30)18(28)16(26)14(7-24)34-22/h4-5,8,13-30H,6-7H2,1-3H3/t13-,14+,15-,16+,17-,18-,19-,20-,21-,22+/m0/s1

AuxInfo 1/0/N:18,19,17,1,2,20,21,22,4,3,5,6,13,14,9,10,7,8,11,12,15,16,31,32,27,28,25,26,29,30,33,34,23,24/E:(1,2)(4,5)(6,7)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)/rA:68cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;;s7;s8;s7;s8;s9;s10;s11;s12;s4;;;s13;s14;s3s18s19;s13s15;s14s16;s7;s8;s9;s10;s11;s12;s20;s21;s5s15;s6s16;s1;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s25;s26;s27;s28;s29;s30;s31;s32;/rC:2.8396,1.8432,0;4.1747,2.9514,0;3.8258,2.0086,0;2.5476,3.5535,0;2.1987,2.6108,0;3.5374,3.7286,0;;6.5061,5.4129,0;-.8675,.4975,0;6.1756,6.3568,0;.8675,.4975,0;5.8584,4.651,0;-.8675,1.5027,0;5.1874,6.5405,0;.8675,1.5027,0;4.8702,4.8348,0;1.9067,4.3211,0;4.1711,.0229,0;5.712,1.2979,0;-1.4725,3.1448,0;3.6835,7.4355,0;4.9415,.6604,0;0,2.0104,0;4.5296,5.7805,0;1.1236,-1.3417,0;7.6198,4.063,0;-1.4629,-1.1481,0;7.9023,6.6412,0;1.8525,.6702,0;5.5086,3.7142,0;-1.8182,4.0831,0;2.8242,7.947,0;1.2132,2.441,0;3.8844,4.6664,0;2.6661,1.3742,0;4.6678,3.0341,0;-.321,-.3833,0;6.9417,5.6585,0;-1.36,.5838,0;6.1808,6.8567,0;1.0376,.0273,0;6.2896,4.3978,0;-1.3597,1.4149,0;5.3637,7.0084,0;1.3597,1.4149,0;4.8665,4.3348,0;2.2905,4.6416,0;1.5229,4.0007,0;1.5862,4.7049,0;3.8523,.4081,0;4.4899,-.3623,0;3.7859,-.2959,0;6.0307,.9127,0;5.3932,1.6831,0;6.0972,1.6167,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.9393,7.8652,0;3.4278,7.0059,0;5.2603,.2752,0;.9521,-1.8113,0;8.1129,4.1457,0;-1.9551,-1.2359,0;8.0786,7.1091,0;2.1735,.2869,0;5.8268,3.3285,0;-2.311,4.168,0;2.8308,8.4469,0;

Duplicates ChEBI188309_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188309_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188309_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188309_s0.sdf

Formula	C₂₂H₃₄O₁₂
MW	490.5
InChIKey	STVIMSVCYHRGIY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	70
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	12
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-1.24
logP	-2.5242
PSA	198.76
MR	114.278
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-496.59853
PM7_Total_Energy_ev	-6704.18619
PM7_Electronic_Energy_ev	-64020.68045
PM7_Dipole_Debye	4.1952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.365
PM7_LUMO_Energy_ev	-0.253
PM7_COSMO_Area_square_ang	440.27
PM7_COSMO_Volue_cubic_ang	567.97
PM7_Electron_Affinity_ev	0.253
PM7_Ionization_Energy_ev	9.365
PM7_Energy_Gap_ev	9.112
PM7_Global_Hardness_ev	4.556
PM7_Global_Softness_ev	0.21949078138718173
PM7_Chemical_Potential_ev	-4.809
PM7_Electronigativity_ev	4.809
PM7_Back_Donation_Energy_ev	-1.139
PM7_Electrophilicity_ev	2.538024692712906
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{S},6~{S})-2-(hydroxymethyl)-6-[5-isopropyl-2-methyl-3-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenoxy]tetrahydropyran-3,4,5-triol
SMILES	c1c(cc(c(c1OC2C(C(C(C(O2)CO)O)O)O)C)OC3C(C(C(C(O3)CO)O)O)O)C(C)C
Canonical_SMILES	OC[C@@H]1O[C@H](Oc2cc(cc(c2C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)C(C)C)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C22H34O12/c1-8(2)10-4-11(31-21-19(29)17(27)15(25)13(6-23)33-21)9(3)12(5-10)32-22-20(30)18(28)16(26)14(7-24)34-22/h4-5,8,13-30H,6-7H2,1-3H3
InChI_3D	1S/C22H34O12/c1-8(2)10-4-11(31-21-19(29)17(27)15(25)13(6-23)33-21)9(3)12(5-10)32-22-20(30)18(28)16(26)14(7-24)34-22/h4-5,8,13-30H,6-7H2,1-3H3/t13-,14+,15-,16+,17-,18-,19-,20-,21-,22+/m0/s1
AuxInfo	1/0/N:18,19,17,1,2,20,21,22,4,3,5,6,13,14,9,10,7,8,11,12,15,16,31,32,27,28,25,26,29,30,33,34,23,24/E:(1,2)(4,5)(6,7)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)/rA:68cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;;s7;s8;s7;s8;s9;s10;s11;s12;s4;;;s13;s14;s3s18s19;s13s15;s14s16;s7;s8;s9;s10;s11;s12;s20;s21;s5s15;s6s16;s1;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s25;s26;s27;s28;s29;s30;s31;s32;/rC:2.8396,1.8432,0;4.1747,2.9514,0;3.8258,2.0086,0;2.5476,3.5535,0;2.1987,2.6108,0;3.5374,3.7286,0;;6.5061,5.4129,0;-.8675,.4975,0;6.1756,6.3568,0;.8675,.4975,0;5.8584,4.651,0;-.8675,1.5027,0;5.1874,6.5405,0;.8675,1.5027,0;4.8702,4.8348,0;1.9067,4.3211,0;4.1711,.0229,0;5.712,1.2979,0;-1.4725,3.1448,0;3.6835,7.4355,0;4.9415,.6604,0;0,2.0104,0;4.5296,5.7805,0;1.1236,-1.3417,0;7.6198,4.063,0;-1.4629,-1.1481,0;7.9023,6.6412,0;1.8525,.6702,0;5.5086,3.7142,0;-1.8182,4.0831,0;2.8242,7.947,0;1.2132,2.441,0;3.8844,4.6664,0;2.6661,1.3742,0;4.6678,3.0341,0;-.321,-.3833,0;6.9417,5.6585,0;-1.36,.5838,0;6.1808,6.8567,0;1.0376,.0273,0;6.2896,4.3978,0;-1.3597,1.4149,0;5.3637,7.0084,0;1.3597,1.4149,0;4.8665,4.3348,0;2.2905,4.6416,0;1.5229,4.0007,0;1.5862,4.7049,0;3.8523,.4081,0;4.4899,-.3623,0;3.7859,-.2959,0;6.0307,.9127,0;5.3932,1.6831,0;6.0972,1.6167,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.9393,7.8652,0;3.4278,7.0059,0;5.2603,.2752,0;.9521,-1.8113,0;8.1129,4.1457,0;-1.9551,-1.2359,0;8.0786,7.1091,0;2.1735,.2869,0;5.8268,3.3285,0;-2.311,4.168,0;2.8308,8.4469,0;
Duplicates	ChEBI188309_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188309_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188309_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188309_s0.sdf