CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182810_s0 (97769)

Formula C₂₆H₅₀O₁₂

MW 554.67

InChIKey JPGYRFJJNVYGPI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 38

Number_Rings 0

Number_Bonds 87

Rotat_Bonds 33

Unbranched_Chain 5

Chiral_Centers 8

ONatoms 12

HB_Donor 8

HB_Acceptor 10

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 1.08

logP -0.319

PSA 214.44

MR 138.96

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -626.75459

PM7_Total_Energy_ev -7414.97206

PM7_Electronic_Energy_ev -79023.69312

PM7_Dipole_Debye 4.07152

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.546

PM7_LUMO_Energy_ev 0.547

PM7_COSMO_Area_square_ang 534.88

PM7_COSMO_Volue_cubic_ang 710.64

PM7_Electron_Affinity_ev -0.547

PM7_Ionization_Energy_ev 10.546

PM7_Energy_Gap_ev 11.093

PM7_Global_Hardness_ev 5.5465

PM7_Global_Softness_ev 0.18029387902280716

PM7_Chemical_Potential_ev -4.9995

PM7_Electronigativity_ev 4.9995

PM7_Back_Donation_Energy_ev -1.386625

PM7_Electrophilicity_ev 2.2532227756242675

OPENEYE_Name [(1~{R})-1-[(2~{R})-2-hydroxy-4-oxo-4-[(2~{R},3~{R},4~{S},5~{S})-2,3,4,5,6-pentahydroxyhexoxy]butyl]hexyl] (3~{S},5~{S})-3,5-dihydroxydecanoate

SMILES C(=O)(CC(CC(CCCCC)OC(=O)CC(CC(CCCCC)O)O)O)OCC(C(C(C(CO)O)O)O)O

Canonical_SMILES CCCCC[C@H](C[C@H](CC(=O)OC[C@H]([C@H]([C@H]([C@H](CO)O)O)O)O)O)OC(=O)C[C@H](C[C@H](CCCCC)O)O

InChI 1/C26H50O12/c1-3-5-7-9-17(28)11-18(29)14-24(34)38-20(10-8-6-4-2)12-19(30)13-23(33)37-16-22(32)26(36)25(35)21(31)15-27/h17-22,25-32,35-36H,3-16H2,1-2H3

InChI_3D 1S/C26H50O12/c1-3-5-7-9-17(28)11-18(29)14-24(34)38-20(10-8-6-4-2)12-19(30)13-23(33)37-16-22(32)26(36)25(35)21(31)15-27/h17-22,25-32,35-36H,3-16H2,1-2H3/t17-,18-,19+,20+,21-,22+,25-,26+/m0/s1

AuxInfo 1/0/N:3,4,7,8,9,10,11,12,13,14,16,15,5,6,17,18,21,20,19,22,23,24,1,2,25,26,29,32,31,30,33,34,27,28,35,36,37,38/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;;;;;s5s15;s6s16;s13s16;s14s15;s17;s18;s23;s24s25;d1;d2;s17;s19;s20;s21;s23;s24;s25;s26;s1s18;s2s22;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;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;s20;s21;s22;s23;s24;s25;s26;s29;s30;s31;s32;s33;s34;s35;s36;/rC:;-3.7321,-3.4641,0;-11.5263,1.0359,0;.9641,-6.3301,0;-.5,-.866,0;-4.5981,-2.9641,0;-10.6603,.5359,0;.0981,-5.8301,0;-9.7942,.0359,0;-.768,-5.3301,0;-8.9282,-.4641,0;-1.634,-4.8301,0;-8.0622,-.9641,0;-2.5,-4.3301,0;-1.5,-2.5981,0;-6.3301,-1.9641,0;2.5,6.0622,0;0,1.7321,0;-1,-1.7321,0;-5.4641,-2.4641,0;-7.1962,-1.4641,0;-2,-3.4641,0;2,5.1962,0;.5,2.5981,0;1.5,4.3301,0;1,3.4641,0;1,0,0;-3.7321,-4.4641,0;3,6.9282,0;-.134,-2.2321,0;-5.9641,-3.3301,0;-6.6962,-.5981,0;2.866,4.6962,0;-.366,3.0981,0;.634,4.8301,0;1.866,2.9641,0;-.5,.866,0;-2.866,-2.9641,0;-11.7763,.6029,0;-11.2763,1.4689,0;-11.9593,1.2859,0;1.2141,-5.8971,0;.7141,-6.7631,0;1.3971,-6.5801,0;-.067,-1.116,0;-.933,-.616,0;-4.8481,-3.3971,0;-4.3481,-2.5311,0;-10.4103,.9689,0;-10.9103,.1029,0;-.1519,-6.2631,0;.3481,-5.3971,0;-9.5442,.4689,0;-10.0442,-.3971,0;-1.018,-5.7631,0;-.518,-4.8971,0;-8.6782,-.0311,0;-9.1782,-.8971,0;-1.884,-5.2631,0;-1.384,-4.3971,0;-7.8122,-.5311,0;-8.3122,-1.3971,0;-2.75,-4.7631,0;-2.933,-4.0801,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-6.5801,-2.3971,0;-6.0801,-1.5311,0;2.067,6.3122,0;2.933,5.8122,0;.433,1.4821,0;-.433,1.9821,0;-1.433,-1.4821,0;-5.2141,-2.0311,0;-7.4462,-1.8971,0;-1.567,-3.7141,0;1.567,5.4462,0;.933,2.3481,0;1.933,4.0801,0;.567,3.7141,0;2.75,7.3612,0;.299,-1.9821,0;-5.7141,-3.7631,0;-6.9462,-.1651,0;3.299,4.9462,0;-.799,2.8481,0;.634,5.3301,0;1.866,2.4641,0;

Duplicates ChEBI182810_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182810_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182810_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182810_s0.sdf

Formula	C₂₆H₅₀O₁₂
MW	554.67
InChIKey	JPGYRFJJNVYGPI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	38
Number_Rings	0
Number_Bonds	87
Rotat_Bonds	33
Unbranched_Chain	5
Chiral_Centers	8
ONatoms	12
HB_Donor	8
HB_Acceptor	10
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	1.08
logP	-0.319
PSA	214.44
MR	138.96
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-626.75459
PM7_Total_Energy_ev	-7414.97206
PM7_Electronic_Energy_ev	-79023.69312
PM7_Dipole_Debye	4.07152
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.546
PM7_LUMO_Energy_ev	0.547
PM7_COSMO_Area_square_ang	534.88
PM7_COSMO_Volue_cubic_ang	710.64
PM7_Electron_Affinity_ev	-0.547
PM7_Ionization_Energy_ev	10.546
PM7_Energy_Gap_ev	11.093
PM7_Global_Hardness_ev	5.5465
PM7_Global_Softness_ev	0.18029387902280716
PM7_Chemical_Potential_ev	-4.9995
PM7_Electronigativity_ev	4.9995
PM7_Back_Donation_Energy_ev	-1.386625
PM7_Electrophilicity_ev	2.2532227756242675
OPENEYE_Name	[(1~{R})-1-[(2~{R})-2-hydroxy-4-oxo-4-[(2~{R},3~{R},4~{S},5~{S})-2,3,4,5,6-pentahydroxyhexoxy]butyl]hexyl] (3~{S},5~{S})-3,5-dihydroxydecanoate
SMILES	C(=O)(CC(CC(CCCCC)OC(=O)CC(CC(CCCCC)O)O)O)OCC(C(C(C(CO)O)O)O)O
Canonical_SMILES	CCCCC[C@H](C[C@H](CC(=O)OC[C@H]([C@H]([C@H]([C@H](CO)O)O)O)O)O)OC(=O)C[C@H](C[C@H](CCCCC)O)O
InChI	1/C26H50O12/c1-3-5-7-9-17(28)11-18(29)14-24(34)38-20(10-8-6-4-2)12-19(30)13-23(33)37-16-22(32)26(36)25(35)21(31)15-27/h17-22,25-32,35-36H,3-16H2,1-2H3
InChI_3D	1S/C26H50O12/c1-3-5-7-9-17(28)11-18(29)14-24(34)38-20(10-8-6-4-2)12-19(30)13-23(33)37-16-22(32)26(36)25(35)21(31)15-27/h17-22,25-32,35-36H,3-16H2,1-2H3/t17-,18-,19+,20+,21-,22+,25-,26+/m0/s1
AuxInfo	1/0/N:3,4,7,8,9,10,11,12,13,14,16,15,5,6,17,18,21,20,19,22,23,24,1,2,25,26,29,32,31,30,33,34,27,28,35,36,37,38/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;;;;;s5s15;s6s16;s13s16;s14s15;s17;s18;s23;s24s25;d1;d2;s17;s19;s20;s21;s23;s24;s25;s26;s1s18;s2s22;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;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;s20;s21;s22;s23;s24;s25;s26;s29;s30;s31;s32;s33;s34;s35;s36;/rC:;-3.7321,-3.4641,0;-11.5263,1.0359,0;.9641,-6.3301,0;-.5,-.866,0;-4.5981,-2.9641,0;-10.6603,.5359,0;.0981,-5.8301,0;-9.7942,.0359,0;-.768,-5.3301,0;-8.9282,-.4641,0;-1.634,-4.8301,0;-8.0622,-.9641,0;-2.5,-4.3301,0;-1.5,-2.5981,0;-6.3301,-1.9641,0;2.5,6.0622,0;0,1.7321,0;-1,-1.7321,0;-5.4641,-2.4641,0;-7.1962,-1.4641,0;-2,-3.4641,0;2,5.1962,0;.5,2.5981,0;1.5,4.3301,0;1,3.4641,0;1,0,0;-3.7321,-4.4641,0;3,6.9282,0;-.134,-2.2321,0;-5.9641,-3.3301,0;-6.6962,-.5981,0;2.866,4.6962,0;-.366,3.0981,0;.634,4.8301,0;1.866,2.9641,0;-.5,.866,0;-2.866,-2.9641,0;-11.7763,.6029,0;-11.2763,1.4689,0;-11.9593,1.2859,0;1.2141,-5.8971,0;.7141,-6.7631,0;1.3971,-6.5801,0;-.067,-1.116,0;-.933,-.616,0;-4.8481,-3.3971,0;-4.3481,-2.5311,0;-10.4103,.9689,0;-10.9103,.1029,0;-.1519,-6.2631,0;.3481,-5.3971,0;-9.5442,.4689,0;-10.0442,-.3971,0;-1.018,-5.7631,0;-.518,-4.8971,0;-8.6782,-.0311,0;-9.1782,-.8971,0;-1.884,-5.2631,0;-1.384,-4.3971,0;-7.8122,-.5311,0;-8.3122,-1.3971,0;-2.75,-4.7631,0;-2.933,-4.0801,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-6.5801,-2.3971,0;-6.0801,-1.5311,0;2.067,6.3122,0;2.933,5.8122,0;.433,1.4821,0;-.433,1.9821,0;-1.433,-1.4821,0;-5.2141,-2.0311,0;-7.4462,-1.8971,0;-1.567,-3.7141,0;1.567,5.4462,0;.933,2.3481,0;1.933,4.0801,0;.567,3.7141,0;2.75,7.3612,0;.299,-1.9821,0;-5.7141,-3.7631,0;-6.9462,-.1651,0;3.299,4.9462,0;-.799,2.8481,0;.634,5.3301,0;1.866,2.4641,0;
Duplicates	ChEBI182810_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182810_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182810_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182810_s0.sdf