CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180821 (96606)

Formula C₃₀H₅₈O₅

MW 498.79

InChIKey AUTCCFVATLGNAG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 35

Number_Rings 0

Number_Bonds 92

Rotat_Bonds 29

Unbranched_Chain 11

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 10.28

logP 8.3017

PSA 72.83

MR 150.056

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -348.59657

PM7_Total_Energy_ev -5947.88476

PM7_Electronic_Energy_ev -61641.15631

PM7_Dipole_Debye 2.15479

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.489

PM7_LUMO_Energy_ev 0.99

PM7_COSMO_Area_square_ang 564.82

PM7_COSMO_Volue_cubic_ang 737.49

PM7_Electron_Affinity_ev -0.99

PM7_Ionization_Energy_ev 10.489

PM7_Energy_Gap_ev 11.479

PM7_Global_Hardness_ev 5.7395

PM7_Global_Softness_ev 0.17423120480878126

PM7_Chemical_Potential_ev -4.7495

PM7_Electronigativity_ev 4.7495

PM7_Back_Donation_Energy_ev -1.434875

PM7_Electrophilicity_ev 1.9651320019165432

OPENEYE_Name [(1~{S})-1-(dodecanoyloxymethyl)-2-hydroxy-ethyl] 13-methyltetradecanoate

SMILES C(=O)(CCCCCCCCCCC)OCC(CO)OC(=O)CCCCCCCCCCCC(C)C

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

InChI 1/C30H58O5/c1-4-5-6-7-8-10-14-17-20-23-29(32)34-26-28(25-31)35-30(33)24-21-18-15-12-9-11-13-16-19-22-27(2)3/h27-28,31H,4-26H2,1-3H3

InChI_3D 1S/C30H58O5/c1-4-5-6-7-8-10-14-17-20-23-29(32)34-26-28(25-31)35-30(33)24-21-18-15-12-9-11-13-16-19-22-27(2)3/h27-28,31H,4-26H2,1-3H3/t28-/m0/s1

AuxInfo 1/0/N:3,4,5,8,11,14,17,20,21,18,22,19,23,15,16,24,12,13,25,9,10,26,6,7,27,28,29,30,1,2,33,31,32,34,35/E:(2,3)/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s18;s19;s21;s22;s23;s24;s25;;;s4s5s26;s27s28;d1;d2;s27;s1s28;s2s30;s3;s3;s3;s4;s4;s4;s5;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;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s33;/rC:;2.2321,2.5981,0;-5.5,-9.5263,0;13.1244,-2.5359,0;13.4904,-3.9019,0;-.5,-.866,0;3.0981,2.0981,0;-5,-8.6603,0;-1,-1.7321,0;3.9641,1.5981,0;-4.5,-7.7942,0;-1.5,-2.5981,0;4.8301,1.0981,0;-4,-6.9282,0;-2,-3.4641,0;5.6962,.5981,0;-3.5,-6.0622,0;-2.5,-4.3301,0;6.5622,.0981,0;-3,-5.1962,0;7.4282,-.4019,0;8.2942,-.9019,0;9.1603,-1.4019,0;10.0263,-1.9019,0;10.8923,-2.4019,0;11.7583,-2.9019,0;1,3.4641,0;0,1.7321,0;12.6244,-3.4019,0;.5,2.5981,0;1,0,0;2.2321,3.5981,0;1.5,4.3301,0;-.5,.866,0;1.366,2.0981,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;12.6913,-2.2859,0;13.5574,-2.7859,0;13.3744,-2.1029,0;13.7404,-3.4689,0;13.2404,-4.3349,0;13.9234,-4.1519,0;-.067,-1.116,0;-.933,-.616,0;2.8481,1.6651,0;3.3481,2.5311,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-.567,-1.9821,0;-1.433,-1.4821,0;3.7141,1.1651,0;4.2141,2.0311,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-1.067,-2.8481,0;-1.933,-2.3481,0;4.5801,.6651,0;5.0801,1.5311,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-1.567,-3.7141,0;-2.433,-3.2141,0;5.4462,.1651,0;5.9462,1.0311,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.933,-4.0801,0;-2.067,-4.5801,0;6.3122,-.3349,0;6.8122,.5311,0;-2.567,-5.4462,0;-3.433,-4.9462,0;7.6782,.0311,0;7.1782,-.8349,0;8.5442,-.4689,0;8.0442,-1.3349,0;9.4103,-.9689,0;8.9103,-1.8349,0;10.2763,-1.4689,0;9.7763,-2.3349,0;11.1423,-1.9689,0;10.6423,-2.8349,0;11.5083,-3.3349,0;12.0083,-2.4689,0;.567,3.7141,0;1.433,3.2141,0;.433,1.4821,0;-.433,1.9821,0;12.3744,-3.8349,0;.067,2.8481,0;1.25,4.7631,0;

Duplicates ChEBI180821

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180821.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180821.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180821.sdf

Formula	C₃₀H₅₈O₅
MW	498.79
InChIKey	AUTCCFVATLGNAG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	35
Number_Rings	0
Number_Bonds	92
Rotat_Bonds	29
Unbranched_Chain	11
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	10.28
logP	8.3017
PSA	72.83
MR	150.056
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-348.59657
PM7_Total_Energy_ev	-5947.88476
PM7_Electronic_Energy_ev	-61641.15631
PM7_Dipole_Debye	2.15479
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.489
PM7_LUMO_Energy_ev	0.99
PM7_COSMO_Area_square_ang	564.82
PM7_COSMO_Volue_cubic_ang	737.49
PM7_Electron_Affinity_ev	-0.99
PM7_Ionization_Energy_ev	10.489
PM7_Energy_Gap_ev	11.479
PM7_Global_Hardness_ev	5.7395
PM7_Global_Softness_ev	0.17423120480878126
PM7_Chemical_Potential_ev	-4.7495
PM7_Electronigativity_ev	4.7495
PM7_Back_Donation_Energy_ev	-1.434875
PM7_Electrophilicity_ev	1.9651320019165432
OPENEYE_Name	[(1~{S})-1-(dodecanoyloxymethyl)-2-hydroxy-ethyl] 13-methyltetradecanoate
SMILES	C(=O)(CCCCCCCCCCC)OCC(CO)OC(=O)CCCCCCCCCCCC(C)C
Canonical_SMILES	CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCC(C)C)CO
InChI	1/C30H58O5/c1-4-5-6-7-8-10-14-17-20-23-29(32)34-26-28(25-31)35-30(33)24-21-18-15-12-9-11-13-16-19-22-27(2)3/h27-28,31H,4-26H2,1-3H3
InChI_3D	1S/C30H58O5/c1-4-5-6-7-8-10-14-17-20-23-29(32)34-26-28(25-31)35-30(33)24-21-18-15-12-9-11-13-16-19-22-27(2)3/h27-28,31H,4-26H2,1-3H3/t28-/m0/s1
AuxInfo	1/0/N:3,4,5,8,11,14,17,20,21,18,22,19,23,15,16,24,12,13,25,9,10,26,6,7,27,28,29,30,1,2,33,31,32,34,35/E:(2,3)/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s18;s19;s21;s22;s23;s24;s25;;;s4s5s26;s27s28;d1;d2;s27;s1s28;s2s30;s3;s3;s3;s4;s4;s4;s5;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;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s33;/rC:;2.2321,2.5981,0;-5.5,-9.5263,0;13.1244,-2.5359,0;13.4904,-3.9019,0;-.5,-.866,0;3.0981,2.0981,0;-5,-8.6603,0;-1,-1.7321,0;3.9641,1.5981,0;-4.5,-7.7942,0;-1.5,-2.5981,0;4.8301,1.0981,0;-4,-6.9282,0;-2,-3.4641,0;5.6962,.5981,0;-3.5,-6.0622,0;-2.5,-4.3301,0;6.5622,.0981,0;-3,-5.1962,0;7.4282,-.4019,0;8.2942,-.9019,0;9.1603,-1.4019,0;10.0263,-1.9019,0;10.8923,-2.4019,0;11.7583,-2.9019,0;1,3.4641,0;0,1.7321,0;12.6244,-3.4019,0;.5,2.5981,0;1,0,0;2.2321,3.5981,0;1.5,4.3301,0;-.5,.866,0;1.366,2.0981,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;12.6913,-2.2859,0;13.5574,-2.7859,0;13.3744,-2.1029,0;13.7404,-3.4689,0;13.2404,-4.3349,0;13.9234,-4.1519,0;-.067,-1.116,0;-.933,-.616,0;2.8481,1.6651,0;3.3481,2.5311,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-.567,-1.9821,0;-1.433,-1.4821,0;3.7141,1.1651,0;4.2141,2.0311,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-1.067,-2.8481,0;-1.933,-2.3481,0;4.5801,.6651,0;5.0801,1.5311,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-1.567,-3.7141,0;-2.433,-3.2141,0;5.4462,.1651,0;5.9462,1.0311,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.933,-4.0801,0;-2.067,-4.5801,0;6.3122,-.3349,0;6.8122,.5311,0;-2.567,-5.4462,0;-3.433,-4.9462,0;7.6782,.0311,0;7.1782,-.8349,0;8.5442,-.4689,0;8.0442,-1.3349,0;9.4103,-.9689,0;8.9103,-1.8349,0;10.2763,-1.4689,0;9.7763,-2.3349,0;11.1423,-1.9689,0;10.6423,-2.8349,0;11.5083,-3.3349,0;12.0083,-2.4689,0;.567,3.7141,0;1.433,3.2141,0;.433,1.4821,0;-.433,1.9821,0;12.3744,-3.8349,0;.067,2.8481,0;1.25,4.7631,0;
Duplicates	ChEBI180821
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180821.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180821.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180821.sdf