CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180076 (96004)

Formula C₂₄H₄₈O₂

MW 368.64

InChIKey GQKMJPMHAWIENG-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 19

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 -201.29638

PM7_Total_Energy_ev -4189.64985

PM7_Electronic_Energy_ev -32313.87048

PM7_Dipole_Debye 2.02926

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.678

PM7_LUMO_Energy_ev 1.074

PM7_COSMO_Area_square_ang 531.84

PM7_COSMO_Volue_cubic_ang 551.28

PM7_Electron_Affinity_ev -1.074

PM7_Ionization_Energy_ev 10.678

PM7_Energy_Gap_ev 11.752

PM7_Global_Hardness_ev 5.876

PM7_Global_Softness_ev 0.17018379850238258

PM7_Chemical_Potential_ev -4.802

PM7_Electronigativity_ev 4.802

PM7_Back_Donation_Energy_ev -1.469

PM7_Electrophilicity_ev 1.9621514635806672

OPENEYE_Name octadecyl hexanoate

SMILES C(=O)(CCCCC)OCCCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCCOC(=O)CCCCC

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

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

AuxInfo 1/0/N:3,2,6,5,9,8,10,11,12,13,14,15,16,17,18,19,20,21,22,7,23,4,24,1,25,26/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5s7;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;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:;-2.5,-4.3301,0;8.5,16.4545,0;-.5,-.866,0;-2,-3.4641,0;8,15.5885,0;-1,-1.7321,0;-1.5,-2.5981,0;7.5,14.7224,0;7,13.8564,0;6.5,12.9904,0;6,12.1244,0;5.5,11.2583,0;5,10.3923,0;4.5,9.5263,0;4,8.6603,0;3.5,7.7942,0;3,6.9282,0;2.5,6.0622,0;2,5.1962,0;1.5,4.3301,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;1,0,0;-.5,.866,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;8.933,16.2045,0;8.067,16.7045,0;8.75,16.8875,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;7.567,15.8385,0;8.433,15.3385,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;7.067,14.9724,0;7.933,14.4724,0;6.567,14.1064,0;7.433,13.6064,0;6.933,12.7404,0;6.067,13.2404,0;6.433,11.8744,0;5.567,12.3744,0;5.933,11.0083,0;5.067,11.5083,0;5.433,10.1423,0;4.567,10.6423,0;4.933,9.2763,0;4.067,9.7763,0;4.433,8.4103,0;3.567,8.9103,0;3.933,7.5442,0;3.067,8.0442,0;3.433,6.6782,0;2.567,7.1782,0;2.933,5.8122,0;2.067,6.3122,0;2.433,4.9462,0;1.567,5.4462,0;1.933,4.0801,0;1.067,4.5801,0;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 ChEBI180076

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180076.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180076.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180076.sdf

Formula	C₂₄H₄₈O₂
MW	368.64
InChIKey	GQKMJPMHAWIENG-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	19
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	-201.29638
PM7_Total_Energy_ev	-4189.64985
PM7_Electronic_Energy_ev	-32313.87048
PM7_Dipole_Debye	2.02926
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.678
PM7_LUMO_Energy_ev	1.074
PM7_COSMO_Area_square_ang	531.84
PM7_COSMO_Volue_cubic_ang	551.28
PM7_Electron_Affinity_ev	-1.074
PM7_Ionization_Energy_ev	10.678
PM7_Energy_Gap_ev	11.752
PM7_Global_Hardness_ev	5.876
PM7_Global_Softness_ev	0.17018379850238258
PM7_Chemical_Potential_ev	-4.802
PM7_Electronigativity_ev	4.802
PM7_Back_Donation_Energy_ev	-1.469
PM7_Electrophilicity_ev	1.9621514635806672
OPENEYE_Name	octadecyl hexanoate
SMILES	C(=O)(CCCCC)OCCCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCOC(=O)CCCCC
InChI	1/C24H48O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23-26-24(25)22-20-6-4-2/h3-23H2,1-2H3
InChI_3D	1S/C24H48O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23-26-24(25)22-20-6-4-2/h3-23H2,1-2H3
AuxInfo	1/0/N:3,2,6,5,9,8,10,11,12,13,14,15,16,17,18,19,20,21,22,7,23,4,24,1,25,26/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5s7;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;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:;-2.5,-4.3301,0;8.5,16.4545,0;-.5,-.866,0;-2,-3.4641,0;8,15.5885,0;-1,-1.7321,0;-1.5,-2.5981,0;7.5,14.7224,0;7,13.8564,0;6.5,12.9904,0;6,12.1244,0;5.5,11.2583,0;5,10.3923,0;4.5,9.5263,0;4,8.6603,0;3.5,7.7942,0;3,6.9282,0;2.5,6.0622,0;2,5.1962,0;1.5,4.3301,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;1,0,0;-.5,.866,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;8.933,16.2045,0;8.067,16.7045,0;8.75,16.8875,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;7.567,15.8385,0;8.433,15.3385,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;7.067,14.9724,0;7.933,14.4724,0;6.567,14.1064,0;7.433,13.6064,0;6.933,12.7404,0;6.067,13.2404,0;6.433,11.8744,0;5.567,12.3744,0;5.933,11.0083,0;5.067,11.5083,0;5.433,10.1423,0;4.567,10.6423,0;4.933,9.2763,0;4.067,9.7763,0;4.433,8.4103,0;3.567,8.9103,0;3.933,7.5442,0;3.067,8.0442,0;3.433,6.6782,0;2.567,7.1782,0;2.933,5.8122,0;2.067,6.3122,0;2.433,4.9462,0;1.567,5.4462,0;1.933,4.0801,0;1.067,4.5801,0;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	ChEBI180076
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180076.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180076.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180076.sdf