CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182666_s0 (97679)

Formula C₂₂H₂₆O₁₁

MW 466.44

InChIKey GOHHRVCULPSXEU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 11

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -1.82

logP -1.7256

PSA 167.67

MR 106.276

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -373.9646

PM7_Total_Energy_ev -6298.84828

PM7_Electronic_Energy_ev -55309.16745

PM7_Dipole_Debye 3.20613

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.444

PM7_LUMO_Energy_ev -0.582

PM7_COSMO_Area_square_ang 421.76

PM7_COSMO_Volue_cubic_ang 510.3

PM7_Electron_Affinity_ev 0.582

PM7_Ionization_Energy_ev 9.444

PM7_Energy_Gap_ev 8.862

PM7_Global_Hardness_ev 4.431

PM7_Global_Softness_ev 0.22568269013766645

PM7_Chemical_Potential_ev -5.013

PM7_Electronigativity_ev 5.013

PM7_Back_Donation_Energy_ev -1.10775

PM7_Electrophilicity_ev 2.8357220717670955

OPENEYE_Name [(1~{R},2~{R},4~{R},5~{S},6~{R},10~{R})-2-(hydroxymethyl)-10-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-5-yl] benzoate

SMILES c1ccc(cc1)C(=O)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O

Canonical_SMILES OC[C@@H]1O[C@H](O[C@H]2OC=C[C@@H]3[C@@H]2[C@]2(CO)O[C@@H]2[C@H]3OC(=O)c2ccccc2)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C22H26O11/c23-8-12-14(25)15(26)16(27)21(30-12)32-20-13-11(6-7-29-20)17(18-22(13,9-24)33-18)31-19(28)10-4-2-1-3-5-10/h1-7,11-18,20-21,23-27H,8-9H2

InChI_3D 1S/C22H26O11/c23-8-12-14(25)15(26)16(27)21(30-12)32-20-13-11(6-7-29-20)17(18-22(13,9-24)33-18)31-19(28)10-4-2-1-3-5-10/h1-7,11-18,20-21,23-27H,8-9H2/t11-,12+,13+,14+,15+,16+,17+,18-,20-,21-,22+/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,7,8,21,22,6,10,17,11,15,14,16,13,12,9,18,19,20,30,31,28,27,29,23,24,26,32,33,25/E:(2,3)(4,5)/rA:59cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s6;s7;s10;;s10s12;;s14;s14;s15;s11;s16;s11s12;s17;s20;d9;s8s18;s12s20;s17s19;s14;s15;s16;s21;s22;s9s13;s18s19;s1;s2;s3;s4;s5;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s21;s22;s22;s27;s28;s29;s30;s31;/rC:7.8388,6.4323,0;6.845,6.5436,0;8.2446,5.5183,0;6.2509,5.7327,0;7.6506,4.7074,0;6.6507,4.8105,0;3.2949,4.3726,0;2.4308,4.876,0;6.0598,4.0038,0;3.291,3.3726,0;2.423,2.876,0;3.6211,1.7886,0;4.0315,2.7005,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;1.5589,3.3794,0;.8675,1.5027,0;2.627,1.897,0;-1.4725,3.1448,0;4.3667,1.7073,0;6.4629,3.0887,0;1.5629,4.3794,0;3.0302,.9819,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;4.2583,.7131,0;5.0657,4.1122,0;1.2132,2.441,0;8.1343,6.8356,0;6.6441,7.0015,0;8.7417,5.4648,0;5.7541,5.7884,0;7.8535,4.2504,0;3.7289,4.6209,0;2.4328,5.376,0;3.7485,3.5741,0;2.4249,3.376,0;4.0532,1.5369,0;4.4635,2.4488,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.0669,3.4681,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.8638,1.653,0;4.4209,2.2043,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;4.6616,.4177,0;

Duplicates ChEBI182666_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182666_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182666_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182666_s0.sdf

Formula	C₂₂H₂₆O₁₁
MW	466.44
InChIKey	GOHHRVCULPSXEU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	11
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-1.82
logP	-1.7256
PSA	167.67
MR	106.276
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-373.9646
PM7_Total_Energy_ev	-6298.84828
PM7_Electronic_Energy_ev	-55309.16745
PM7_Dipole_Debye	3.20613
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.444
PM7_LUMO_Energy_ev	-0.582
PM7_COSMO_Area_square_ang	421.76
PM7_COSMO_Volue_cubic_ang	510.3
PM7_Electron_Affinity_ev	0.582
PM7_Ionization_Energy_ev	9.444
PM7_Energy_Gap_ev	8.862
PM7_Global_Hardness_ev	4.431
PM7_Global_Softness_ev	0.22568269013766645
PM7_Chemical_Potential_ev	-5.013
PM7_Electronigativity_ev	5.013
PM7_Back_Donation_Energy_ev	-1.10775
PM7_Electrophilicity_ev	2.8357220717670955
OPENEYE_Name	[(1~{R},2~{R},4~{R},5~{S},6~{R},10~{R})-2-(hydroxymethyl)-10-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-5-yl] benzoate
SMILES	c1ccc(cc1)C(=O)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O
Canonical_SMILES	OC[C@@H]1O[C@H](O[C@H]2OC=C[C@@H]3[C@@H]2[C@]2(CO)O[C@@H]2[C@H]3OC(=O)c2ccccc2)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C22H26O11/c23-8-12-14(25)15(26)16(27)21(30-12)32-20-13-11(6-7-29-20)17(18-22(13,9-24)33-18)31-19(28)10-4-2-1-3-5-10/h1-7,11-18,20-21,23-27H,8-9H2
InChI_3D	1S/C22H26O11/c23-8-12-14(25)15(26)16(27)21(30-12)32-20-13-11(6-7-29-20)17(18-22(13,9-24)33-18)31-19(28)10-4-2-1-3-5-10/h1-7,11-18,20-21,23-27H,8-9H2/t11-,12+,13+,14+,15+,16+,17+,18-,20-,21-,22+/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,7,8,21,22,6,10,17,11,15,14,16,13,12,9,18,19,20,30,31,28,27,29,23,24,26,32,33,25/E:(2,3)(4,5)/rA:59cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s6;s7;s10;;s10s12;;s14;s14;s15;s11;s16;s11s12;s17;s20;d9;s8s18;s12s20;s17s19;s14;s15;s16;s21;s22;s9s13;s18s19;s1;s2;s3;s4;s5;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s21;s22;s22;s27;s28;s29;s30;s31;/rC:7.8388,6.4323,0;6.845,6.5436,0;8.2446,5.5183,0;6.2509,5.7327,0;7.6506,4.7074,0;6.6507,4.8105,0;3.2949,4.3726,0;2.4308,4.876,0;6.0598,4.0038,0;3.291,3.3726,0;2.423,2.876,0;3.6211,1.7886,0;4.0315,2.7005,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;1.5589,3.3794,0;.8675,1.5027,0;2.627,1.897,0;-1.4725,3.1448,0;4.3667,1.7073,0;6.4629,3.0887,0;1.5629,4.3794,0;3.0302,.9819,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;4.2583,.7131,0;5.0657,4.1122,0;1.2132,2.441,0;8.1343,6.8356,0;6.6441,7.0015,0;8.7417,5.4648,0;5.7541,5.7884,0;7.8535,4.2504,0;3.7289,4.6209,0;2.4328,5.376,0;3.7485,3.5741,0;2.4249,3.376,0;4.0532,1.5369,0;4.4635,2.4488,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.0669,3.4681,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.8638,1.653,0;4.4209,2.2043,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;4.6616,.4177,0;
Duplicates	ChEBI182666_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182666_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182666_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182666_s0.sdf