CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179278 (95291)

Formula C₂₅H₅₀O₄

MW 414.67

InChIKey DNULQWTYMFQUHB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 29

Number_Rings 0

Number_Bonds 78

Rotat_Bonds 26

Unbranched_Chain 21

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 8.82

logP 6.7047

PSA 66.76

MR 125.898

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -279.28795

PM7_Total_Energy_ev -4929.76133

PM7_Electronic_Energy_ev -38438.787

PM7_Dipole_Debye 2.10792

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.579

PM7_LUMO_Energy_ev 1.102

PM7_COSMO_Area_square_ang 568.22

PM7_COSMO_Volue_cubic_ang 598.17

PM7_Electron_Affinity_ev -1.102

PM7_Ionization_Energy_ev 10.579

PM7_Energy_Gap_ev 11.681

PM7_Global_Hardness_ev 5.8405

PM7_Global_Softness_ev 0.1712182176183546

PM7_Chemical_Potential_ev -4.7385

PM7_Electronigativity_ev 4.7385

PM7_Back_Donation_Energy_ev -1.460125

PM7_Electrophilicity_ev 1.9222140441743

OPENEYE_Name [2-hydroxy-1-(hydroxymethyl)ethyl] docosanoate

SMILES C(=O)(CCCCCCCCCCCCCCCCCCCCC)OC(CO)CO

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)CO

InChI 1/C25H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-24(22-26)23-27/h24,26-27H,2-23H2,1H3

InChI_3D 1S/C25H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-24(22-26)23-27/h24,26-27H,2-23H2,1H3

AuxInfo 1/0/N:2,4,6,8,10,12,14,16,18,20,22,21,19,17,15,13,11,9,7,5,3,23,24,25,1,27,28,26,29/E:(22,23)(26,27)/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;;;s23s24;d1;s23;s24;s1s25;s2;s2;s2;s3;s3;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;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s28;/rC:;15.4545,-11.2321,0;-.5,-.866,0;14.5884,-10.7321,0;-1,-1.7321,0;13.7224,-10.2321,0;-.134,-2.2321,0;12.8564,-9.7321,0;.7321,-2.7321,0;11.9904,-9.2321,0;1.5981,-3.2321,0;11.1243,-8.7321,0;2.4641,-3.7321,0;10.2583,-8.2321,0;3.3301,-4.2321,0;9.3923,-7.7321,0;4.1962,-4.7321,0;8.5263,-7.2321,0;5.0622,-5.2321,0;7.6603,-6.7321,0;5.9282,-5.7321,0;6.7942,-6.2321,0;.866,1.2321,0;-.866,2.2321,0;0,1.7321,0;1,0,0;1.7321,.7321,0;-1.7321,2.7321,0;-.5,.866,0;15.7045,-10.799,0;15.2045,-11.6651,0;15.8875,-11.4821,0;-.067,-1.116,0;-.933,-.616,0;14.3384,-11.1651,0;14.8384,-10.299,0;-1.433,-1.4821,0;-1.25,-2.1651,0;13.4724,-10.6651,0;13.9724,-9.799,0;.116,-1.799,0;-.384,-2.6651,0;12.6064,-10.1651,0;13.1064,-9.299,0;.9821,-2.299,0;.4821,-3.1651,0;11.7404,-9.6651,0;12.2404,-8.799,0;1.8481,-2.799,0;1.3481,-3.6651,0;10.8743,-9.1651,0;11.3743,-8.299,0;2.7141,-3.299,0;2.2141,-4.1651,0;10.0083,-8.6651,0;10.5083,-7.799,0;3.5801,-3.799,0;3.0801,-4.6651,0;9.1423,-8.1651,0;9.6423,-7.299,0;4.4462,-4.299,0;3.9462,-5.1651,0;8.2763,-7.6651,0;8.7763,-6.799,0;5.3122,-4.799,0;4.8122,-5.6651,0;7.4102,-7.1651,0;7.9103,-6.299,0;6.1782,-5.299,0;5.6782,-6.1651,0;6.5442,-6.6651,0;7.0442,-5.799,0;1.116,1.6651,0;.616,.799,0;-1.116,1.799,0;-.616,2.6651,0;.25,2.1651,0;2.1651,.9821,0;-2.1651,2.4821,0;

Duplicates ChEBI179278

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179278.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179278.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179278.sdf

Formula	C₂₅H₅₀O₄
MW	414.67
InChIKey	DNULQWTYMFQUHB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	29
Number_Rings	0
Number_Bonds	78
Rotat_Bonds	26
Unbranched_Chain	21
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	8.82
logP	6.7047
PSA	66.76
MR	125.898
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-279.28795
PM7_Total_Energy_ev	-4929.76133
PM7_Electronic_Energy_ev	-38438.787
PM7_Dipole_Debye	2.10792
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.579
PM7_LUMO_Energy_ev	1.102
PM7_COSMO_Area_square_ang	568.22
PM7_COSMO_Volue_cubic_ang	598.17
PM7_Electron_Affinity_ev	-1.102
PM7_Ionization_Energy_ev	10.579
PM7_Energy_Gap_ev	11.681
PM7_Global_Hardness_ev	5.8405
PM7_Global_Softness_ev	0.1712182176183546
PM7_Chemical_Potential_ev	-4.7385
PM7_Electronigativity_ev	4.7385
PM7_Back_Donation_Energy_ev	-1.460125
PM7_Electrophilicity_ev	1.9222140441743
OPENEYE_Name	[2-hydroxy-1-(hydroxymethyl)ethyl] docosanoate
SMILES	C(=O)(CCCCCCCCCCCCCCCCCCCCC)OC(CO)CO
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)CO
InChI	1/C25H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-24(22-26)23-27/h24,26-27H,2-23H2,1H3
InChI_3D	1S/C25H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-24(22-26)23-27/h24,26-27H,2-23H2,1H3
AuxInfo	1/0/N:2,4,6,8,10,12,14,16,18,20,22,21,19,17,15,13,11,9,7,5,3,23,24,25,1,27,28,26,29/E:(22,23)(26,27)/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;;;s23s24;d1;s23;s24;s1s25;s2;s2;s2;s3;s3;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;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s28;/rC:;15.4545,-11.2321,0;-.5,-.866,0;14.5884,-10.7321,0;-1,-1.7321,0;13.7224,-10.2321,0;-.134,-2.2321,0;12.8564,-9.7321,0;.7321,-2.7321,0;11.9904,-9.2321,0;1.5981,-3.2321,0;11.1243,-8.7321,0;2.4641,-3.7321,0;10.2583,-8.2321,0;3.3301,-4.2321,0;9.3923,-7.7321,0;4.1962,-4.7321,0;8.5263,-7.2321,0;5.0622,-5.2321,0;7.6603,-6.7321,0;5.9282,-5.7321,0;6.7942,-6.2321,0;.866,1.2321,0;-.866,2.2321,0;0,1.7321,0;1,0,0;1.7321,.7321,0;-1.7321,2.7321,0;-.5,.866,0;15.7045,-10.799,0;15.2045,-11.6651,0;15.8875,-11.4821,0;-.067,-1.116,0;-.933,-.616,0;14.3384,-11.1651,0;14.8384,-10.299,0;-1.433,-1.4821,0;-1.25,-2.1651,0;13.4724,-10.6651,0;13.9724,-9.799,0;.116,-1.799,0;-.384,-2.6651,0;12.6064,-10.1651,0;13.1064,-9.299,0;.9821,-2.299,0;.4821,-3.1651,0;11.7404,-9.6651,0;12.2404,-8.799,0;1.8481,-2.799,0;1.3481,-3.6651,0;10.8743,-9.1651,0;11.3743,-8.299,0;2.7141,-3.299,0;2.2141,-4.1651,0;10.0083,-8.6651,0;10.5083,-7.799,0;3.5801,-3.799,0;3.0801,-4.6651,0;9.1423,-8.1651,0;9.6423,-7.299,0;4.4462,-4.299,0;3.9462,-5.1651,0;8.2763,-7.6651,0;8.7763,-6.799,0;5.3122,-4.799,0;4.8122,-5.6651,0;7.4102,-7.1651,0;7.9103,-6.299,0;6.1782,-5.299,0;5.6782,-6.1651,0;6.5442,-6.6651,0;7.0442,-5.799,0;1.116,1.6651,0;.616,.799,0;-1.116,1.799,0;-.616,2.6651,0;.25,2.1651,0;2.1651,.9821,0;-2.1651,2.4821,0;
Duplicates	ChEBI179278
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179278.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179278.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179278.sdf