CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI23871 (7439)

Formula C₂₈H₅₆O₂

MW 424.75

InChIKey GULIJHQUYGTWSO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 30

Number_Rings 0

Number_Bonds 85

Rotat_Bonds 26

Unbranched_Chain 15

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 12.26

logP 9.9318

PSA 26.3

MR 137.995

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -228.21031

PM7_Total_Energy_ev -4789.43257

PM7_Electronic_Energy_ev -47893.82973

PM7_Dipole_Debye 2.3297

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.6

PM7_LUMO_Energy_ev 1.082

PM7_COSMO_Area_square_ang 523.93

PM7_COSMO_Volue_cubic_ang 669.16

PM7_Electron_Affinity_ev -1.082

PM7_Ionization_Energy_ev 10.6

PM7_Energy_Gap_ev 11.682

PM7_Global_Hardness_ev 5.841

PM7_Global_Softness_ev 0.1712035610340695

PM7_Chemical_Potential_ev -4.759

PM7_Electronigativity_ev 4.759

PM7_Back_Donation_Energy_ev -1.46025

PM7_Electrophilicity_ev 1.938716058894025

OPENEYE_Name dodecyl hexadecanoate

SMILES C(=O)(CCCCCCCCCCCCCCC)OCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC

InChI 1/C28H56O2/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28(29)30-27-25-23-21-19-14-12-10-8-6-4-2/h3-27H2,1-2H3

InChI_3D 1S/C28H56O2/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28(29)30-27-25-23-21-19-14-12-10-8-6-4-2/h3-27H2,1-2H3

AuxInfo 1/0/N:2,3,5,6,8,9,11,12,14,15,17,18,20,23,22,21,19,16,24,13,25,10,26,7,27,4,28,1,29,30/rA:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20s21;s18;s23;s24;s25;s26;s27;d1;s1s28;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;s25;s25;s26;s26;s27;s27;s28;s28;/rC:;-7.5,-12.9904,0;5.5,11.2583,0;-.5,-.866,0;-7,-12.1244,0;5,10.3923,0;-1,-1.7321,0;-6.5,-11.2583,0;4.5,9.5263,0;-1.5,-2.5981,0;-6,-10.3923,0;4,8.6603,0;-2,-3.4641,0;-5.5,-9.5263,0;3.5,7.7942,0;-2.5,-4.3301,0;-5,-8.6603,0;3,6.9282,0;-3,-5.1962,0;-4.5,-7.7942,0;-3.5,-6.0622,0;-4,-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;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;5.933,11.0083,0;5.067,11.5083,0;5.75,11.6913,0;-.067,-1.116,0;-.933,-.616,0;-6.567,-12.3744,0;-7.433,-11.8744,0;4.567,10.6423,0;5.433,10.1423,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6.067,-11.5083,0;-6.933,-11.0083,0;4.067,9.7763,0;4.933,9.2763,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.567,-10.6423,0;-6.433,-10.1423,0;3.567,8.9103,0;4.433,8.4103,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-5.067,-9.7763,0;-5.933,-9.2763,0;3.933,7.5442,0;3.067,8.0442,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-4.567,-8.9103,0;-5.433,-8.4103,0;3.433,6.6782,0;2.567,7.1782,0;-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;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 ChEBI23871

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023750-0000023999/ChEBI23871.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023750-0000023999/ChEBI23871.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023750-0000023999/ChEBI23871.sdf

Formula	C₂₈H₅₆O₂
MW	424.75
InChIKey	GULIJHQUYGTWSO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	30
Number_Rings	0
Number_Bonds	85
Rotat_Bonds	26
Unbranched_Chain	15
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	12.26
logP	9.9318
PSA	26.3
MR	137.995
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-228.21031
PM7_Total_Energy_ev	-4789.43257
PM7_Electronic_Energy_ev	-47893.82973
PM7_Dipole_Debye	2.3297
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.6
PM7_LUMO_Energy_ev	1.082
PM7_COSMO_Area_square_ang	523.93
PM7_COSMO_Volue_cubic_ang	669.16
PM7_Electron_Affinity_ev	-1.082
PM7_Ionization_Energy_ev	10.6
PM7_Energy_Gap_ev	11.682
PM7_Global_Hardness_ev	5.841
PM7_Global_Softness_ev	0.1712035610340695
PM7_Chemical_Potential_ev	-4.759
PM7_Electronigativity_ev	4.759
PM7_Back_Donation_Energy_ev	-1.46025
PM7_Electrophilicity_ev	1.938716058894025
OPENEYE_Name	dodecyl hexadecanoate
SMILES	C(=O)(CCCCCCCCCCCCCCC)OCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC
InChI	1/C28H56O2/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28(29)30-27-25-23-21-19-14-12-10-8-6-4-2/h3-27H2,1-2H3
InChI_3D	1S/C28H56O2/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28(29)30-27-25-23-21-19-14-12-10-8-6-4-2/h3-27H2,1-2H3
AuxInfo	1/0/N:2,3,5,6,8,9,11,12,14,15,17,18,20,23,22,21,19,16,24,13,25,10,26,7,27,4,28,1,29,30/rA:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20s21;s18;s23;s24;s25;s26;s27;d1;s1s28;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;s25;s25;s26;s26;s27;s27;s28;s28;/rC:;-7.5,-12.9904,0;5.5,11.2583,0;-.5,-.866,0;-7,-12.1244,0;5,10.3923,0;-1,-1.7321,0;-6.5,-11.2583,0;4.5,9.5263,0;-1.5,-2.5981,0;-6,-10.3923,0;4,8.6603,0;-2,-3.4641,0;-5.5,-9.5263,0;3.5,7.7942,0;-2.5,-4.3301,0;-5,-8.6603,0;3,6.9282,0;-3,-5.1962,0;-4.5,-7.7942,0;-3.5,-6.0622,0;-4,-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;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;5.933,11.0083,0;5.067,11.5083,0;5.75,11.6913,0;-.067,-1.116,0;-.933,-.616,0;-6.567,-12.3744,0;-7.433,-11.8744,0;4.567,10.6423,0;5.433,10.1423,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6.067,-11.5083,0;-6.933,-11.0083,0;4.067,9.7763,0;4.933,9.2763,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.567,-10.6423,0;-6.433,-10.1423,0;3.567,8.9103,0;4.433,8.4103,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-5.067,-9.7763,0;-5.933,-9.2763,0;3.933,7.5442,0;3.067,8.0442,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-4.567,-8.9103,0;-5.433,-8.4103,0;3.433,6.6782,0;2.567,7.1782,0;-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;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	ChEBI23871
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023750-0000023999/ChEBI23871.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023750-0000023999/ChEBI23871.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023750-0000023999/ChEBI23871.sdf