CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180071_s0 (95999)

Formula C₂₄H₄₈O₂

MW 368.64

InChIKey ZQMFEFNLIVRCJO-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 20

Unbranched_Chain 15

Chiral_Centers 2

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 10.09

logP 8.2257

PSA 26.3

MR 118.767

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.71714

PM7_Total_Energy_ev -4189.66797

PM7_Electronic_Energy_ev -37306.53189

PM7_Dipole_Debye 2.3216

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.476

PM7_LUMO_Energy_ev 1.165

PM7_COSMO_Area_square_ang 482.78

PM7_COSMO_Volue_cubic_ang 566.26

PM7_Electron_Affinity_ev -1.165

PM7_Ionization_Energy_ev 10.476

PM7_Energy_Gap_ev 11.641

PM7_Global_Hardness_ev 5.8205

PM7_Global_Softness_ev 0.1718065458293961

PM7_Chemical_Potential_ev -4.6555

PM7_Electronigativity_ev 4.6555

PM7_Back_Donation_Energy_ev -1.455125

PM7_Electrophilicity_ev 1.861840069581651

OPENEYE_Name [(1~{R},2~{R})-1-ethyl-2-methyl-pentyl] hexadecanoate

SMILES C(=O)(CCCCCCCCCCCCCCC)OC(CC)C(C)CCC

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)O[C@@H]([C@@H](CCC)C)CC

InChI 1/C24H48O2/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-21-24(25)26-23(7-3)22(4)20-6-2/h22-23H,5-21H2,1-4H3

InChI_3D 1S/C24H48O2/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-21-24(25)26-23(7-3)22(4)20-6-2/h22-23H,5-21H2,1-4H3/t22-,23-/m1/s1

AuxInfo 1/0/N:2,3,4,5,7,8,9,11,13,15,17,19,21,20,18,16,14,12,10,22,6,23,24,1,25,26/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s3;s4;s6;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;s8;s5s22;s9s23;d1;s1s24;s2;s2;s2;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;s24;/rC:;-7.5,-12.9904,0;3.4641,-.2679,0;-1.7321,2.7321,0;1.366,2.0981,0;-.5,-.866,0;-7,-12.1244,0;2.5981,.2321,0;-.866,2.2321,0;-1,-1.7321,0;-6.5,-11.2583,0;-1.5,-2.5981,0;-6,-10.3923,0;-2,-3.4641,0;-5.5,-9.5263,0;-2.5,-4.3301,0;-5,-8.6603,0;-3,-5.1962,0;-4.5,-7.7942,0;-3.5,-6.0622,0;-4,-6.9282,0;1.7321,.7321,0;.866,1.2321,0;0,1.7321,0;1,0,0;-.5,.866,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;3.7141,.1651,0;3.2141,-.701,0;3.8971,-.5179,0;-1.4821,3.1651,0;-1.9821,2.299,0;-2.1651,2.9821,0;.933,2.3481,0;1.616,2.5311,0;1.799,1.8481,0;-.067,-1.116,0;-.933,-.616,0;-6.567,-12.3744,0;-7.433,-11.8744,0;2.3481,-.201,0;2.8481,.6651,0;-.616,2.6651,0;-1.116,1.799,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;1.4821,.299,0;1.9821,1.1651,0;.616,.799,0;.25,2.1651,0;

Duplicates ChEBI180071_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180071_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180071_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180071_s0.sdf

Formula	C₂₄H₄₈O₂
MW	368.64
InChIKey	ZQMFEFNLIVRCJO-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	20
Unbranched_Chain	15
Chiral_Centers	2
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	10.09
logP	8.2257
PSA	26.3
MR	118.767
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.71714
PM7_Total_Energy_ev	-4189.66797
PM7_Electronic_Energy_ev	-37306.53189
PM7_Dipole_Debye	2.3216
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.476
PM7_LUMO_Energy_ev	1.165
PM7_COSMO_Area_square_ang	482.78
PM7_COSMO_Volue_cubic_ang	566.26
PM7_Electron_Affinity_ev	-1.165
PM7_Ionization_Energy_ev	10.476
PM7_Energy_Gap_ev	11.641
PM7_Global_Hardness_ev	5.8205
PM7_Global_Softness_ev	0.1718065458293961
PM7_Chemical_Potential_ev	-4.6555
PM7_Electronigativity_ev	4.6555
PM7_Back_Donation_Energy_ev	-1.455125
PM7_Electrophilicity_ev	1.861840069581651
OPENEYE_Name	[(1~{R},2~{R})-1-ethyl-2-methyl-pentyl] hexadecanoate
SMILES	C(=O)(CCCCCCCCCCCCCCC)OC(CC)C(C)CCC
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)O[C@@H]([C@@H](CCC)C)CC
InChI	1/C24H48O2/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-21-24(25)26-23(7-3)22(4)20-6-2/h22-23H,5-21H2,1-4H3
InChI_3D	1S/C24H48O2/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-21-24(25)26-23(7-3)22(4)20-6-2/h22-23H,5-21H2,1-4H3/t22-,23-/m1/s1
AuxInfo	1/0/N:2,3,4,5,7,8,9,11,13,15,17,19,21,20,18,16,14,12,10,22,6,23,24,1,25,26/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s3;s4;s6;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;s8;s5s22;s9s23;d1;s1s24;s2;s2;s2;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;s24;/rC:;-7.5,-12.9904,0;3.4641,-.2679,0;-1.7321,2.7321,0;1.366,2.0981,0;-.5,-.866,0;-7,-12.1244,0;2.5981,.2321,0;-.866,2.2321,0;-1,-1.7321,0;-6.5,-11.2583,0;-1.5,-2.5981,0;-6,-10.3923,0;-2,-3.4641,0;-5.5,-9.5263,0;-2.5,-4.3301,0;-5,-8.6603,0;-3,-5.1962,0;-4.5,-7.7942,0;-3.5,-6.0622,0;-4,-6.9282,0;1.7321,.7321,0;.866,1.2321,0;0,1.7321,0;1,0,0;-.5,.866,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;3.7141,.1651,0;3.2141,-.701,0;3.8971,-.5179,0;-1.4821,3.1651,0;-1.9821,2.299,0;-2.1651,2.9821,0;.933,2.3481,0;1.616,2.5311,0;1.799,1.8481,0;-.067,-1.116,0;-.933,-.616,0;-6.567,-12.3744,0;-7.433,-11.8744,0;2.3481,-.201,0;2.8481,.6651,0;-.616,2.6651,0;-1.116,1.799,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;1.4821,.299,0;1.9821,1.1651,0;.616,.799,0;.25,2.1651,0;
Duplicates	ChEBI180071_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180071_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180071_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180071_s0.sdf