CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180073 (96001)

Formula C₂₄H₄₈O₂

MW 368.64

InChIKey SMWDEDPRQFUXNH-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 17

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 -201.32015

PM7_Total_Energy_ev -4189.6508

PM7_Electronic_Energy_ev -32365.05333

PM7_Dipole_Debye 2.00283

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.677

PM7_LUMO_Energy_ev 1.071

PM7_COSMO_Area_square_ang 531.63

PM7_COSMO_Volue_cubic_ang 550.92

PM7_Electron_Affinity_ev -1.071

PM7_Ionization_Energy_ev 10.677

PM7_Energy_Gap_ev 11.748

PM7_Global_Hardness_ev 5.874

PM7_Global_Softness_ev 0.17024174327545114

PM7_Chemical_Potential_ev -4.803

PM7_Electronigativity_ev 4.803

PM7_Back_Donation_Energy_ev -1.4685

PM7_Electrophilicity_ev 1.9636371297242083

OPENEYE_Name hexyl octadecanoate

SMILES C(=O)(CCCCCCCCCCCCCCCCC)OCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCC(=O)OCCCCCC

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

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

AuxInfo 1/0/N:2,3,5,6,8,9,11,22,13,15,17,19,21,20,18,16,14,12,10,7,23,4,24,1,25,26/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;s9;s22;s23;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:;-8.5,-14.7224,0;2.5,6.0622,0;-.5,-.866,0;-8,-13.8564,0;2,5.1962,0;-1,-1.7321,0;-7.5,-12.9904,0;1.5,4.3301,0;-1.5,-2.5981,0;-7,-12.1244,0;-2,-3.4641,0;-6.5,-11.2583,0;-2.5,-4.3301,0;-6,-10.3923,0;-3,-5.1962,0;-5.5,-9.5263,0;-3.5,-6.0622,0;-5,-8.6603,0;-4,-6.9282,0;-4.5,-7.7942,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;1,0,0;-.5,.866,0;-8.067,-14.9724,0;-8.933,-14.4724,0;-8.75,-15.1554,0;2.067,6.3122,0;2.933,5.8122,0;2.75,6.4952,0;-.067,-1.116,0;-.933,-.616,0;-8.433,-13.6064,0;-7.567,-14.1064,0;2.433,4.9462,0;1.567,5.4462,0;-.567,-1.9821,0;-1.433,-1.4821,0;-7.933,-12.7404,0;-7.067,-13.2404,0;1.933,4.0801,0;1.067,4.5801,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-4.933,-7.5442,0;-4.067,-8.0442,0;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;

Duplicates ChEBI180073

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180073.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180073.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180073.sdf

Formula	C₂₄H₄₈O₂
MW	368.64
InChIKey	SMWDEDPRQFUXNH-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	17
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	-201.32015
PM7_Total_Energy_ev	-4189.6508
PM7_Electronic_Energy_ev	-32365.05333
PM7_Dipole_Debye	2.00283
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.677
PM7_LUMO_Energy_ev	1.071
PM7_COSMO_Area_square_ang	531.63
PM7_COSMO_Volue_cubic_ang	550.92
PM7_Electron_Affinity_ev	-1.071
PM7_Ionization_Energy_ev	10.677
PM7_Energy_Gap_ev	11.748
PM7_Global_Hardness_ev	5.874
PM7_Global_Softness_ev	0.17024174327545114
PM7_Chemical_Potential_ev	-4.803
PM7_Electronigativity_ev	4.803
PM7_Back_Donation_Energy_ev	-1.4685
PM7_Electrophilicity_ev	1.9636371297242083
OPENEYE_Name	hexyl octadecanoate
SMILES	C(=O)(CCCCCCCCCCCCCCCCC)OCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCC(=O)OCCCCCC
InChI	1/C24H48O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24(25)26-23-21-8-6-4-2/h3-23H2,1-2H3
InChI_3D	1S/C24H48O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24(25)26-23-21-8-6-4-2/h3-23H2,1-2H3
AuxInfo	1/0/N:2,3,5,6,8,9,11,22,13,15,17,19,21,20,18,16,14,12,10,7,23,4,24,1,25,26/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;s9;s22;s23;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:;-8.5,-14.7224,0;2.5,6.0622,0;-.5,-.866,0;-8,-13.8564,0;2,5.1962,0;-1,-1.7321,0;-7.5,-12.9904,0;1.5,4.3301,0;-1.5,-2.5981,0;-7,-12.1244,0;-2,-3.4641,0;-6.5,-11.2583,0;-2.5,-4.3301,0;-6,-10.3923,0;-3,-5.1962,0;-5.5,-9.5263,0;-3.5,-6.0622,0;-5,-8.6603,0;-4,-6.9282,0;-4.5,-7.7942,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;1,0,0;-.5,.866,0;-8.067,-14.9724,0;-8.933,-14.4724,0;-8.75,-15.1554,0;2.067,6.3122,0;2.933,5.8122,0;2.75,6.4952,0;-.067,-1.116,0;-.933,-.616,0;-8.433,-13.6064,0;-7.567,-14.1064,0;2.433,4.9462,0;1.567,5.4462,0;-.567,-1.9821,0;-1.433,-1.4821,0;-7.933,-12.7404,0;-7.067,-13.2404,0;1.933,4.0801,0;1.067,4.5801,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-4.933,-7.5442,0;-4.067,-8.0442,0;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;
Duplicates	ChEBI180073
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180073.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180073.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180073.sdf