CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180074 (96002)

Formula C₂₄H₄₈O₂

MW 368.64

InChIKey JIZCYLOUIAIZHQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 73

Rotat_Bonds 22

Unbranched_Chain 21

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 10.29

logP 8.3714

PSA 26.3

MR 118.767

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -201.50376

PM7_Total_Energy_ev -4189.65612

PM7_Electronic_Energy_ev -32162.00513

PM7_Dipole_Debye 1.99241

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.698

PM7_LUMO_Energy_ev 1.063

PM7_COSMO_Area_square_ang 531.96

PM7_COSMO_Volue_cubic_ang 551.17

PM7_Electron_Affinity_ev -1.063

PM7_Ionization_Energy_ev 10.698

PM7_Energy_Gap_ev 11.761

PM7_Global_Hardness_ev 5.8805

PM7_Global_Softness_ev 0.17005356687356518

PM7_Chemical_Potential_ev -4.8175

PM7_Electronigativity_ev 4.8175

PM7_Back_Donation_Energy_ev -1.470125

PM7_Electrophilicity_ev 1.9733276294532778

OPENEYE_Name ethyl docosanoate

SMILES C(=O)(CCCCCCCCCCCCCCCCCCCCC)OCC

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCCC(=O)OCC

InChI 1/C24H48O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-4-2/h3-23H2,1-2H3

InChI_3D 1S/C24H48O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-4-2/h3-23H2,1-2H3

AuxInfo 1/0/N:2,3,5,24,7,9,11,13,15,17,19,21,23,22,20,18,16,14,12,10,8,6,4,1,25,26/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s22;s3;d1;s1s24;s2;s2;s2;s3;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;/rC:;15.4545,-11.2321,0;.5,2.5981,0;-.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;0,1.7321,0;1,0,0;-.5,.866,0;15.7045,-10.799,0;15.2045,-11.6651,0;15.8875,-11.4821,0;.067,2.8481,0;.933,2.3481,0;.75,3.0311,0;-.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;.433,1.4821,0;-.433,1.9821,0;

Duplicates ChEBI180074

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180074.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180074.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180074.sdf

Formula	C₂₄H₄₈O₂
MW	368.64
InChIKey	JIZCYLOUIAIZHQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	73
Rotat_Bonds	22
Unbranched_Chain	21
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	10.29
logP	8.3714
PSA	26.3
MR	118.767
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-201.50376
PM7_Total_Energy_ev	-4189.65612
PM7_Electronic_Energy_ev	-32162.00513
PM7_Dipole_Debye	1.99241
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.698
PM7_LUMO_Energy_ev	1.063
PM7_COSMO_Area_square_ang	531.96
PM7_COSMO_Volue_cubic_ang	551.17
PM7_Electron_Affinity_ev	-1.063
PM7_Ionization_Energy_ev	10.698
PM7_Energy_Gap_ev	11.761
PM7_Global_Hardness_ev	5.8805
PM7_Global_Softness_ev	0.17005356687356518
PM7_Chemical_Potential_ev	-4.8175
PM7_Electronigativity_ev	4.8175
PM7_Back_Donation_Energy_ev	-1.470125
PM7_Electrophilicity_ev	1.9733276294532778
OPENEYE_Name	ethyl docosanoate
SMILES	C(=O)(CCCCCCCCCCCCCCCCCCCCC)OCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCCC(=O)OCC
InChI	1/C24H48O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-4-2/h3-23H2,1-2H3
InChI_3D	1S/C24H48O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-4-2/h3-23H2,1-2H3
AuxInfo	1/0/N:2,3,5,24,7,9,11,13,15,17,19,21,23,22,20,18,16,14,12,10,8,6,4,1,25,26/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s22;s3;d1;s1s24;s2;s2;s2;s3;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;/rC:;15.4545,-11.2321,0;.5,2.5981,0;-.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;0,1.7321,0;1,0,0;-.5,.866,0;15.7045,-10.799,0;15.2045,-11.6651,0;15.8875,-11.4821,0;.067,2.8481,0;.933,2.3481,0;.75,3.0311,0;-.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;.433,1.4821,0;-.433,1.9821,0;
Duplicates	ChEBI180074
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180074.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180074.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180074.sdf