CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182925 (97836)

Formula C₂₂H₄₀O₁₂

MW 496.55

InChIKey QEGXBXBKQLQOHP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 34

Number_Rings 2

Number_Bonds 75

Rotat_Bonds 20

Unbranched_Chain 6

Chiral_Centers 10

ONatoms 12

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -0.16

logP -1.8497

PSA 195.6

MR 116.313

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -556.05245

PM7_Total_Energy_ev -6786.7985

PM7_Electronic_Energy_ev -65726.62778

PM7_Dipole_Debye 4.03958

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.665

PM7_LUMO_Energy_ev 0.532

PM7_COSMO_Area_square_ang 469.21

PM7_COSMO_Volue_cubic_ang 618.31

PM7_Electron_Affinity_ev -0.532

PM7_Ionization_Energy_ev 10.665

PM7_Energy_Gap_ev 11.197

PM7_Global_Hardness_ev 5.5985

PM7_Global_Softness_ev 0.17861927301955882

PM7_Chemical_Potential_ev -5.0665

PM7_Electronigativity_ev 5.0665

PM7_Back_Donation_Energy_ev -1.399625

PM7_Electrophilicity_ev 2.2925267705635437

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl 8-methylnonanoate

SMILES C(=O)(CCCCCCC(C)C)OCC1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@H]2O[C@H](COC(=O)CCCCCCC(C)C)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C22H40O12/c1-11(2)7-5-3-4-6-8-14(24)31-10-13-16(26)18(28)20(30)22(33-13)34-21-19(29)17(27)15(25)12(9-23)32-21/h11-13,15-23,25-30H,3-10H2,1-2H3

InChI_3D 1S/C22H40O12/c1-11(2)7-5-3-4-6-8-14(24)31-10-13-16(26)18(28)20(30)22(33-13)34-21-19(29)17(27)15(25)12(9-23)32-21/h11-13,15-23,25-30H,3-10H2,1-2H3/t12-,13-,15-,16-,17+,18+,19-,20-,21+,22+/m1/s1

AuxInfo 1/0/N:12,13,19,18,20,17,21,14,15,16,22,8,9,1,4,5,2,3,6,7,10,11,32,23,28,29,26,27,30,31,33,24,25,34/E:(1,2)/rA:74cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s4;s5;s6;s7;;;s1;s8;s9;s14;s17;s18;s19;s20;s12s13s21;d1;s8s10;s9s11;s2;s3;s4;s5;s6;s7;s15;s1s16;s10s11;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s26;s27;s28;s29;s30;s31;s32;/rC:6.3414,4.8026,0;;2.4264,4.8821,0;-.8675,.4975,0;3.2939,4.3846,0;.8675,.4975,0;1.5589,4.3846,0;-.8675,1.5027,0;3.2939,3.3794,0;.8675,1.5027,0;1.5589,3.3794,0;13.4082,5.0472,0;14.2171,6.2073,0;7.3258,4.9782,0;-1.4725,3.1448,0;5.0167,3.6867,0;8.3103,5.1538,0;9.2948,5.3294,0;10.2792,5.5049,0;11.2637,5.6805,0;12.2482,5.8561,0;13.2326,6.0317,0;5.6971,5.5674,0;0,2.0104,0;2.4264,2.8717,0;1.1236,-1.3417,0;1.3028,6.2237,0;-1.4629,-1.1481,0;3.8893,6.0302,0;2.5912,.7997,0;-.1648,4.0824,0;-1.8182,4.0831,0;6.0012,3.8622,0;1.2132,2.441,0;-.321,-.3833,0;2.7475,5.2654,0;-1.36,.5838,0;3.7864,4.2982,0;1.0376,.0273,0;1.3888,4.8548,0;-1.3597,1.4149,0;3.4668,2.9102,0;1.3597,1.4149,0;1.0667,3.4672,0;12.916,4.9594,0;13.9004,5.135,0;13.496,4.555,0;14.3049,5.7151,0;14.1293,6.6995,0;14.7093,6.2951,0;7.4136,4.486,0;7.238,5.4704,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.9289,4.1789,0;5.1045,3.1944,0;8.3981,4.6615,0;8.2225,5.646,0;9.3826,4.8371,0;9.207,5.8216,0;10.367,5.0127,0;10.1914,5.9972,0;11.3515,5.1883,0;11.1759,6.1728,0;12.336,5.3639,0;12.1604,6.3484,0;13.1448,6.5239,0;.9521,-1.8113,0;1.4743,6.6934,0;-1.9551,-1.2359,0;3.5671,6.4126,0;2.9122,.4164,0;-.4858,4.4657,0;-2.311,4.168,0;

Duplicates ChEBI182925

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182925.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182925.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182925.sdf

Formula	C₂₂H₄₀O₁₂
MW	496.55
InChIKey	QEGXBXBKQLQOHP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	34
Number_Rings	2
Number_Bonds	75
Rotat_Bonds	20
Unbranched_Chain	6
Chiral_Centers	10
ONatoms	12
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-0.16
logP	-1.8497
PSA	195.6
MR	116.313
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-556.05245
PM7_Total_Energy_ev	-6786.7985
PM7_Electronic_Energy_ev	-65726.62778
PM7_Dipole_Debye	4.03958
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.665
PM7_LUMO_Energy_ev	0.532
PM7_COSMO_Area_square_ang	469.21
PM7_COSMO_Volue_cubic_ang	618.31
PM7_Electron_Affinity_ev	-0.532
PM7_Ionization_Energy_ev	10.665
PM7_Energy_Gap_ev	11.197
PM7_Global_Hardness_ev	5.5985
PM7_Global_Softness_ev	0.17861927301955882
PM7_Chemical_Potential_ev	-5.0665
PM7_Electronigativity_ev	5.0665
PM7_Back_Donation_Energy_ev	-1.399625
PM7_Electrophilicity_ev	2.2925267705635437
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl 8-methylnonanoate
SMILES	C(=O)(CCCCCCC(C)C)OCC1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H]2O[C@H](COC(=O)CCCCCCC(C)C)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C22H40O12/c1-11(2)7-5-3-4-6-8-14(24)31-10-13-16(26)18(28)20(30)22(33-13)34-21-19(29)17(27)15(25)12(9-23)32-21/h11-13,15-23,25-30H,3-10H2,1-2H3
InChI_3D	1S/C22H40O12/c1-11(2)7-5-3-4-6-8-14(24)31-10-13-16(26)18(28)20(30)22(33-13)34-21-19(29)17(27)15(25)12(9-23)32-21/h11-13,15-23,25-30H,3-10H2,1-2H3/t12-,13-,15-,16-,17+,18+,19-,20-,21+,22+/m1/s1
AuxInfo	1/0/N:12,13,19,18,20,17,21,14,15,16,22,8,9,1,4,5,2,3,6,7,10,11,32,23,28,29,26,27,30,31,33,24,25,34/E:(1,2)/rA:74cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s4;s5;s6;s7;;;s1;s8;s9;s14;s17;s18;s19;s20;s12s13s21;d1;s8s10;s9s11;s2;s3;s4;s5;s6;s7;s15;s1s16;s10s11;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s26;s27;s28;s29;s30;s31;s32;/rC:6.3414,4.8026,0;;2.4264,4.8821,0;-.8675,.4975,0;3.2939,4.3846,0;.8675,.4975,0;1.5589,4.3846,0;-.8675,1.5027,0;3.2939,3.3794,0;.8675,1.5027,0;1.5589,3.3794,0;13.4082,5.0472,0;14.2171,6.2073,0;7.3258,4.9782,0;-1.4725,3.1448,0;5.0167,3.6867,0;8.3103,5.1538,0;9.2948,5.3294,0;10.2792,5.5049,0;11.2637,5.6805,0;12.2482,5.8561,0;13.2326,6.0317,0;5.6971,5.5674,0;0,2.0104,0;2.4264,2.8717,0;1.1236,-1.3417,0;1.3028,6.2237,0;-1.4629,-1.1481,0;3.8893,6.0302,0;2.5912,.7997,0;-.1648,4.0824,0;-1.8182,4.0831,0;6.0012,3.8622,0;1.2132,2.441,0;-.321,-.3833,0;2.7475,5.2654,0;-1.36,.5838,0;3.7864,4.2982,0;1.0376,.0273,0;1.3888,4.8548,0;-1.3597,1.4149,0;3.4668,2.9102,0;1.3597,1.4149,0;1.0667,3.4672,0;12.916,4.9594,0;13.9004,5.135,0;13.496,4.555,0;14.3049,5.7151,0;14.1293,6.6995,0;14.7093,6.2951,0;7.4136,4.486,0;7.238,5.4704,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.9289,4.1789,0;5.1045,3.1944,0;8.3981,4.6615,0;8.2225,5.646,0;9.3826,4.8371,0;9.207,5.8216,0;10.367,5.0127,0;10.1914,5.9972,0;11.3515,5.1883,0;11.1759,6.1728,0;12.336,5.3639,0;12.1604,6.3484,0;13.1448,6.5239,0;.9521,-1.8113,0;1.4743,6.6934,0;-1.9551,-1.2359,0;3.5671,6.4126,0;2.9122,.4164,0;-.4858,4.4657,0;-2.311,4.168,0;
Duplicates	ChEBI182925
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182925.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182925.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182925.sdf