CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182367 (97517)

Formula C₂₂H₄₀O₁₁

MW 480.55

InChIKey VUGMGEQWBOCMAV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 74

Rotat_Bonds 17

Unbranched_Chain 3

Chiral_Centers 10

ONatoms 11

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -1.48

logP -1.4578

PSA 178.53

MR 115.677

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -513.26129

PM7_Total_Energy_ev -6491.11973

PM7_Electronic_Energy_ev -64770.46549

PM7_Dipole_Debye 3.06945

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.083

PM7_LUMO_Energy_ev 0.93

PM7_COSMO_Area_square_ang 424.85

PM7_COSMO_Volue_cubic_ang 586.64

PM7_Electron_Affinity_ev -0.93

PM7_Ionization_Energy_ev 9.083

PM7_Energy_Gap_ev 10.013

PM7_Global_Hardness_ev 5.0065

PM7_Global_Softness_ev 0.1997403375611705

PM7_Chemical_Potential_ev -4.0765

PM7_Electronigativity_ev 4.0765

PM7_Back_Donation_Energy_ev -1.251625

PM7_Electrophilicity_ev 1.6596277089783282

OPENEYE_Name (2~{S},3~{R},4~{R},5~{R},6~{R})-2-methyl-6-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-[(~{E})-7-hydroxy-3,7-dimethyl-oct-3-enoxy]tetrahydropyran-2-yl]methoxy]tetrahydropyran-3,4,5-triol

SMILES C(=C(C)CCOC1C(C(C(C(O1)COC2C(C(C(C(O2)C)O)O)O)O)O)O)CCC(C)(C)O

Canonical_SMILES C/C(=CCCC(O)(C)C)/CCO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C22H40O11/c1-11(6-5-8-22(3,4)29)7-9-30-20-19(28)17(26)15(24)13(33-20)10-31-21-18(27)16(25)14(23)12(2)32-21/h6,12-21,23-29H,5,7-10H2,1-4H3

InChI_3D 1S/C22H40O11/c1-11(6-5-8-22(3,4)29)7-9-30-20-19(28)17(26)15(24)13(33-20)10-31-21-18(27)16(25)14(23)12(2)32-21/h6,12-21,23-29H,5,7-10H2,1-4H3/b11-6+/t12-,13+,14-,15+,16+,17-,18+,19+,20+,21+/m0/s1

AuxInfo 1/0/N:13,14,15,16,17,1,18,20,21,19,2,9,10,5,6,3,4,7,8,12,11,22,27,28,25,26,29,30,31,33,32,23,24/E:(3,4)/rA:73cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s3;s4;s3;s4;s5;s6;s7;s8;s2;s9;;;s1;s2;s10;s17;s18;s15s16s20;s9s11;s10s12;s3;s4;s5;s6;s7;s8;s22;s11s19;s12s21;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;s26;s27;s28;s29;s30;s31;/rC:-.4871,9.4442,0;.4994,9.6082,0;;3.899,5.0112,0;-.8675,.4975,0;3.0315,4.5137,0;.8675,.4975,0;3.9078,6.0112,0;-.8675,1.5027,0;2.1639,5.0215,0;.8675,1.5027,0;3.0403,6.5189,0;.8506,10.5445,0;-1.4725,3.1448,0;-3.3022,9.7185,0;-3.4393,8.3109,0;-1.1223,10.2166,0;1.1346,8.8359,0;1.5589,3.3794,0;-1.8946,9.5814,0;1.7698,8.0635,0;-2.667,8.9461,0;0,2.0104,0;2.1639,6.0266,0;1.1236,-1.3417,0;5.6245,5.3032,0;-1.4629,-1.1481,0;4.151,3.1687,0;2.5912,.7997,0;4.5176,7.6515,0;-2.0317,8.1738,0;1.2132,2.441,0;2.4051,7.2912,0;-.6627,8.9761,0;-.321,-.3833,0;4.0677,4.5405,0;-1.36,.5838,0;2.7082,4.1323,0;1.0376,.0273,0;4.3995,5.9205,0;-1.3597,1.4149,0;1.6717,5.1093,0;1.3597,1.4149,0;3.3647,6.8994,0;.3825,10.7201,0;1.3188,10.3689,0;1.0263,11.0126,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;-2.916,10.0361,0;-3.6883,9.4008,0;-3.6198,10.1046,0;-3.7569,8.6971,0;-3.1217,7.9247,0;-3.8255,7.9933,0;-1.4399,10.6027,0;-.7361,10.5342,0;1.5208,9.1535,0;.7484,8.5183,0;2.0281,3.2065,0;1.0898,3.5522,0;-2.2122,9.9675,0;-1.577,9.1952,0;2.156,8.3812,0;1.3837,7.7459,0;.9521,-1.8113,0;5.9432,4.918,0;-1.9551,-1.2359,0;3.9782,2.6996,0;2.9122,.4164,0;5.0106,7.7349,0;-2.2074,7.7057,0;

Duplicates ChEBI182367

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182367.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182367.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182367.sdf

Formula	C₂₂H₄₀O₁₁
MW	480.55
InChIKey	VUGMGEQWBOCMAV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	74
Rotat_Bonds	17
Unbranched_Chain	3
Chiral_Centers	10
ONatoms	11
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-1.48
logP	-1.4578
PSA	178.53
MR	115.677
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-513.26129
PM7_Total_Energy_ev	-6491.11973
PM7_Electronic_Energy_ev	-64770.46549
PM7_Dipole_Debye	3.06945
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.083
PM7_LUMO_Energy_ev	0.93
PM7_COSMO_Area_square_ang	424.85
PM7_COSMO_Volue_cubic_ang	586.64
PM7_Electron_Affinity_ev	-0.93
PM7_Ionization_Energy_ev	9.083
PM7_Energy_Gap_ev	10.013
PM7_Global_Hardness_ev	5.0065
PM7_Global_Softness_ev	0.1997403375611705
PM7_Chemical_Potential_ev	-4.0765
PM7_Electronigativity_ev	4.0765
PM7_Back_Donation_Energy_ev	-1.251625
PM7_Electrophilicity_ev	1.6596277089783282
OPENEYE_Name	(2~{S},3~{R},4~{R},5~{R},6~{R})-2-methyl-6-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-[(~{E})-7-hydroxy-3,7-dimethyl-oct-3-enoxy]tetrahydropyran-2-yl]methoxy]tetrahydropyran-3,4,5-triol
SMILES	C(=C(C)CCOC1C(C(C(C(O1)COC2C(C(C(C(O2)C)O)O)O)O)O)O)CCC(C)(C)O
Canonical_SMILES	C/C(=CCCC(O)(C)C)/CCO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C22H40O11/c1-11(6-5-8-22(3,4)29)7-9-30-20-19(28)17(26)15(24)13(33-20)10-31-21-18(27)16(25)14(23)12(2)32-21/h6,12-21,23-29H,5,7-10H2,1-4H3
InChI_3D	1S/C22H40O11/c1-11(6-5-8-22(3,4)29)7-9-30-20-19(28)17(26)15(24)13(33-20)10-31-21-18(27)16(25)14(23)12(2)32-21/h6,12-21,23-29H,5,7-10H2,1-4H3/b11-6+/t12-,13+,14-,15+,16+,17-,18+,19+,20+,21+/m0/s1
AuxInfo	1/0/N:13,14,15,16,17,1,18,20,21,19,2,9,10,5,6,3,4,7,8,12,11,22,27,28,25,26,29,30,31,33,32,23,24/E:(3,4)/rA:73cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s3;s4;s3;s4;s5;s6;s7;s8;s2;s9;;;s1;s2;s10;s17;s18;s15s16s20;s9s11;s10s12;s3;s4;s5;s6;s7;s8;s22;s11s19;s12s21;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;s26;s27;s28;s29;s30;s31;/rC:-.4871,9.4442,0;.4994,9.6082,0;;3.899,5.0112,0;-.8675,.4975,0;3.0315,4.5137,0;.8675,.4975,0;3.9078,6.0112,0;-.8675,1.5027,0;2.1639,5.0215,0;.8675,1.5027,0;3.0403,6.5189,0;.8506,10.5445,0;-1.4725,3.1448,0;-3.3022,9.7185,0;-3.4393,8.3109,0;-1.1223,10.2166,0;1.1346,8.8359,0;1.5589,3.3794,0;-1.8946,9.5814,0;1.7698,8.0635,0;-2.667,8.9461,0;0,2.0104,0;2.1639,6.0266,0;1.1236,-1.3417,0;5.6245,5.3032,0;-1.4629,-1.1481,0;4.151,3.1687,0;2.5912,.7997,0;4.5176,7.6515,0;-2.0317,8.1738,0;1.2132,2.441,0;2.4051,7.2912,0;-.6627,8.9761,0;-.321,-.3833,0;4.0677,4.5405,0;-1.36,.5838,0;2.7082,4.1323,0;1.0376,.0273,0;4.3995,5.9205,0;-1.3597,1.4149,0;1.6717,5.1093,0;1.3597,1.4149,0;3.3647,6.8994,0;.3825,10.7201,0;1.3188,10.3689,0;1.0263,11.0126,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;-2.916,10.0361,0;-3.6883,9.4008,0;-3.6198,10.1046,0;-3.7569,8.6971,0;-3.1217,7.9247,0;-3.8255,7.9933,0;-1.4399,10.6027,0;-.7361,10.5342,0;1.5208,9.1535,0;.7484,8.5183,0;2.0281,3.2065,0;1.0898,3.5522,0;-2.2122,9.9675,0;-1.577,9.1952,0;2.156,8.3812,0;1.3837,7.7459,0;.9521,-1.8113,0;5.9432,4.918,0;-1.9551,-1.2359,0;3.9782,2.6996,0;2.9122,.4164,0;5.0106,7.7349,0;-2.2074,7.7057,0;
Duplicates	ChEBI182367
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182367.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182367.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182367.sdf