CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36487_s0 (11861)

Formula C₂₈H₅₃O₈

MW 517.72

InChIKey MVSYTBQOJXSHFZ-BVHJHUBNNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 90

Number_Heavy_Atoms 36

Number_Rings 1

Number_Bonds 90

Rotat_Bonds 28

Unbranched_Chain 11

Chiral_Centers 6

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 7.1

logP 4.6879

PSA 136.68

MR 143.185

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -496.48937

PM7_Total_Energy_ev -6521.74445

PM7_Electronic_Energy_ev -70388.32695

PM7_Dipole_Debye 13.80876

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.521

PM7_LUMO_Energy_ev 4.052

PM7_COSMO_Area_square_ang 519.39

PM7_COSMO_Volue_cubic_ang 701.5

PM7_Electron_Affinity_ev -4.052

PM7_Ionization_Energy_ev 5.521

PM7_Energy_Gap_ev 9.573

PM7_Global_Hardness_ev 4.7865

PM7_Global_Softness_ev 0.20892092343048158

PM7_Chemical_Potential_ev -0.7345

PM7_Electronigativity_ev 0.7345

PM7_Back_Donation_Energy_ev -1.196625

PM7_Electrophilicity_ev 0.05635540060587068

OPENEYE_Name (13~{R})-13-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxydocosanoate

SMILES C(=O)(CCCCCCCCCCCC(CCCCCCCCC)OC1C(C(C(C(O1)CO)O)O)O)[O-]

Canonical_SMILES CCCCCCCCC[C@@H](O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)CCCCCCCCCCCC(=O)O

InChI 1/C28H54O8/c1-2-3-4-5-9-12-15-18-22(35-28-27(34)26(33)25(32)23(21-29)36-28)19-16-13-10-7-6-8-11-14-17-20-24(30)31/h22-23,25-29,32-34H,2-21H2,1H3,(H,30,31)/p-1/fC28H53O8/q-1

InChI_3D 1S/C28H54O8/c1-2-3-4-5-9-12-15-18-22(35-28-27(34)26(33)25(32)23(21-29)36-28)19-16-13-10-7-6-8-11-14-17-20-24(30)31/h22-23,25-29,32-34H,2-21H2,1H3,(H,30,31)/t22-,23-,25-,26+,27-,28-/m1/s1

AuxInfo 1/1/N:7,10,12,14,16,18,19,17,20,21,15,22,23,13,24,25,11,26,27,8,9,28,5,1,3,2,4,6,35,29,30,33,32,34,36,31/E:(30,31)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s1;s5;s7;s8;s10;s11;s12;s13;s14;s15;s17;s18;s16;s19;s20;s21;s22;s23;s24;s25;s26s27;s1;d1;s5s6;s2;s3;s4;s9;s6s28;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s32;s33;s34;s35;/rC:-9.7012,7.5279,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;10.004,.268,0;-8.7628,7.1822,0;-2.5903,1.1954,0;9.0656,.6137,0;-7.8245,6.8365,0;8.1273,.9594,0;-6.8861,6.4908,0;7.189,1.3051,0;-5.9478,6.1451,0;6.2506,1.6508,0;-5.0095,5.7994,0;-4.0711,5.4537,0;-3.1328,5.108,0;5.3123,1.9965,0;-2.1944,4.7622,0;4.3739,2.3422,0;-1.2561,4.4165,0;3.4356,2.688,0;-.3178,4.0708,0;2.4973,3.0337,0;.6206,3.7251,0;1.5589,3.3794,0;-10.4697,6.8882,0;-9.8709,8.5134,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;10.1768,.7371,0;9.8311,-.2012,0;10.4732,.0951,0;-8.59,7.6514,0;-8.9357,6.7131,0;-2.5025,.7032,0;-2.6781,1.6877,0;8.8928,.1445,0;9.2385,1.0828,0;-7.6516,7.3057,0;-7.9973,6.3673,0;7.9545,.4902,0;8.3002,1.4286,0;-6.7133,6.96,0;-7.059,6.0216,0;7.0161,.8359,0;7.3618,1.7743,0;-5.7749,6.6143,0;-6.1206,5.6759,0;6.0778,1.1816,0;6.4235,2.12,0;-4.8366,6.2685,0;-5.1823,5.3302,0;-3.8983,5.9228,0;-4.244,4.9845,0;-2.9599,5.5771,0;-3.3056,4.6388,0;5.1394,1.5274,0;5.4851,2.4657,0;-2.0216,5.2314,0;-2.3673,4.2931,0;4.2011,1.8731,0;4.5468,2.8114,0;-1.0832,4.8857,0;-1.4289,3.9474,0;3.2628,2.2188,0;3.6085,3.1571,0;-.1449,4.54,0;-.4906,3.6016,0;2.3244,2.5645,0;2.6701,3.5028,0;.7934,4.1943,0;.4477,3.2559,0;1.7318,3.8486,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;

Duplicates ChEBI36487_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36487_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36487_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36487_s0.sdf

Formula	C₂₈H₅₃O₈
MW	517.72
InChIKey	MVSYTBQOJXSHFZ-BVHJHUBNNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	90
Number_Heavy_Atoms	36
Number_Rings	1
Number_Bonds	90
Rotat_Bonds	28
Unbranched_Chain	11
Chiral_Centers	6
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	7.1
logP	4.6879
PSA	136.68
MR	143.185
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-496.48937
PM7_Total_Energy_ev	-6521.74445
PM7_Electronic_Energy_ev	-70388.32695
PM7_Dipole_Debye	13.80876
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.521
PM7_LUMO_Energy_ev	4.052
PM7_COSMO_Area_square_ang	519.39
PM7_COSMO_Volue_cubic_ang	701.5
PM7_Electron_Affinity_ev	-4.052
PM7_Ionization_Energy_ev	5.521
PM7_Energy_Gap_ev	9.573
PM7_Global_Hardness_ev	4.7865
PM7_Global_Softness_ev	0.20892092343048158
PM7_Chemical_Potential_ev	-0.7345
PM7_Electronigativity_ev	0.7345
PM7_Back_Donation_Energy_ev	-1.196625
PM7_Electrophilicity_ev	0.05635540060587068
OPENEYE_Name	(13~{R})-13-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxydocosanoate
SMILES	C(=O)(CCCCCCCCCCCC(CCCCCCCCC)OC1C(C(C(C(O1)CO)O)O)O)[O-]
Canonical_SMILES	CCCCCCCCC[C@@H](O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)CCCCCCCCCCCC(=O)O
InChI	1/C28H54O8/c1-2-3-4-5-9-12-15-18-22(35-28-27(34)26(33)25(32)23(21-29)36-28)19-16-13-10-7-6-8-11-14-17-20-24(30)31/h22-23,25-29,32-34H,2-21H2,1H3,(H,30,31)/p-1/fC28H53O8/q-1
InChI_3D	1S/C28H54O8/c1-2-3-4-5-9-12-15-18-22(35-28-27(34)26(33)25(32)23(21-29)36-28)19-16-13-10-7-6-8-11-14-17-20-24(30)31/h22-23,25-29,32-34H,2-21H2,1H3,(H,30,31)/t22-,23-,25-,26+,27-,28-/m1/s1
AuxInfo	1/1/N:7,10,12,14,16,18,19,17,20,21,15,22,23,13,24,25,11,26,27,8,9,28,5,1,3,2,4,6,35,29,30,33,32,34,36,31/E:(30,31)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s1;s5;s7;s8;s10;s11;s12;s13;s14;s15;s17;s18;s16;s19;s20;s21;s22;s23;s24;s25;s26s27;s1;d1;s5s6;s2;s3;s4;s9;s6s28;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s32;s33;s34;s35;/rC:-9.7012,7.5279,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;10.004,.268,0;-8.7628,7.1822,0;-2.5903,1.1954,0;9.0656,.6137,0;-7.8245,6.8365,0;8.1273,.9594,0;-6.8861,6.4908,0;7.189,1.3051,0;-5.9478,6.1451,0;6.2506,1.6508,0;-5.0095,5.7994,0;-4.0711,5.4537,0;-3.1328,5.108,0;5.3123,1.9965,0;-2.1944,4.7622,0;4.3739,2.3422,0;-1.2561,4.4165,0;3.4356,2.688,0;-.3178,4.0708,0;2.4973,3.0337,0;.6206,3.7251,0;1.5589,3.3794,0;-10.4697,6.8882,0;-9.8709,8.5134,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;10.1768,.7371,0;9.8311,-.2012,0;10.4732,.0951,0;-8.59,7.6514,0;-8.9357,6.7131,0;-2.5025,.7032,0;-2.6781,1.6877,0;8.8928,.1445,0;9.2385,1.0828,0;-7.6516,7.3057,0;-7.9973,6.3673,0;7.9545,.4902,0;8.3002,1.4286,0;-6.7133,6.96,0;-7.059,6.0216,0;7.0161,.8359,0;7.3618,1.7743,0;-5.7749,6.6143,0;-6.1206,5.6759,0;6.0778,1.1816,0;6.4235,2.12,0;-4.8366,6.2685,0;-5.1823,5.3302,0;-3.8983,5.9228,0;-4.244,4.9845,0;-2.9599,5.5771,0;-3.3056,4.6388,0;5.1394,1.5274,0;5.4851,2.4657,0;-2.0216,5.2314,0;-2.3673,4.2931,0;4.2011,1.8731,0;4.5468,2.8114,0;-1.0832,4.8857,0;-1.4289,3.9474,0;3.2628,2.2188,0;3.6085,3.1571,0;-.1449,4.54,0;-.4906,3.6016,0;2.3244,2.5645,0;2.6701,3.5028,0;.7934,4.1943,0;.4477,3.2559,0;1.7318,3.8486,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;
Duplicates	ChEBI36487_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36487_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36487_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36487_s0.sdf