CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31002 (9041)

Formula C₂₈H₅₅O₂

MW 423.74

InChIKey UTOPWMOLSKOLTQ-ZIOQQWQINA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 86

Number_Heavy_Atoms 30

Number_Rings 0

Number_Bonds 85

Rotat_Bonds 27

Unbranched_Chain 27

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 12.82

logP 10.2335

PSA 37.3

MR 138.482

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -255.13648

PM7_Total_Energy_ev -4777.63458

PM7_Electronic_Energy_ev -38119.07898

PM7_Dipole_Debye 78.12624

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.319

PM7_LUMO_Energy_ev 4.339

PM7_COSMO_Area_square_ang 608.96

PM7_COSMO_Volue_cubic_ang 641.38

PM7_Electron_Affinity_ev -4.339

PM7_Ionization_Energy_ev 4.319

PM7_Energy_Gap_ev 8.658

PM7_Global_Hardness_ev 4.329

PM7_Global_Softness_ev 0.231000231000231

PM7_Chemical_Potential_ev 0.01

PM7_Electronigativity_ev -0.01

PM7_Back_Donation_Energy_ev -1.08225

PM7_Electrophilicity_ev 0.00001155001155001155

OPENEYE_Name octacosanoate

SMILES C(=O)(CCCCCCCCCCCCCCCCCCCCCCCCCCC)[O-]

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O

InChI 1/C28H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h2-27H2,1H3,(H,29,30)/p-1/fC28H55O2/q-1

InChI_3D 1S/C28H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h2-27H2,1H3,(H,29,30)

AuxInfo 1/1/N:2,4,6,8,10,12,14,16,18,20,22,24,26,28,27,25,23,21,19,17,15,13,11,9,7,5,3,1,29,30/E:(29,30)/F:m/E:m/rA:85nCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26s27;s1;d1;s2;s2;s2;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:;-13.5,-23.3827,0;-.5,-.866,0;-13,-22.5167,0;-1,-1.7321,0;-12.5,-21.6506,0;-1.5,-2.5981,0;-12,-20.7846,0;-2,-3.4641,0;-11.5,-19.9186,0;-2.5,-4.3301,0;-11,-19.0526,0;-3,-5.1962,0;-10.5,-18.1865,0;-3.5,-6.0622,0;-10,-17.3205,0;-4,-6.9282,0;-9.5,-16.4545,0;-4.5,-7.7942,0;-9,-15.5885,0;-5,-8.6603,0;-8.5,-14.7224,0;-5.5,-9.5263,0;-8,-13.8564,0;-6,-10.3923,0;-7.5,-12.9904,0;-6.5,-11.2583,0;-7,-12.1244,0;-.5,.866,0;1,0,0;-13.067,-23.6327,0;-13.933,-23.1327,0;-13.75,-23.8157,0;-.067,-1.116,0;-.933,-.616,0;-13.433,-22.2667,0;-12.567,-22.7667,0;-.567,-1.9821,0;-1.433,-1.4821,0;-12.933,-21.4006,0;-12.067,-21.9006,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-12.433,-20.5346,0;-11.567,-21.0346,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-11.933,-19.6686,0;-11.067,-20.1686,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-11.433,-18.8026,0;-10.567,-19.3026,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-10.933,-17.9365,0;-10.067,-18.4365,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-10.433,-17.0705,0;-9.567,-17.5705,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-9.933,-16.2045,0;-9.067,-16.7045,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-9.433,-15.3385,0;-8.567,-15.8385,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-8.933,-14.4724,0;-8.067,-14.9724,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-7.433,-11.8744,0;-6.567,-12.3744,0;

Duplicates ChEBI31002

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31002.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31002.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31002.sdf

Formula	C₂₈H₅₅O₂
MW	423.74
InChIKey	UTOPWMOLSKOLTQ-ZIOQQWQINA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	86
Number_Heavy_Atoms	30
Number_Rings	0
Number_Bonds	85
Rotat_Bonds	27
Unbranched_Chain	27
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	12.82
logP	10.2335
PSA	37.3
MR	138.482
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-255.13648
PM7_Total_Energy_ev	-4777.63458
PM7_Electronic_Energy_ev	-38119.07898
PM7_Dipole_Debye	78.12624
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.319
PM7_LUMO_Energy_ev	4.339
PM7_COSMO_Area_square_ang	608.96
PM7_COSMO_Volue_cubic_ang	641.38
PM7_Electron_Affinity_ev	-4.339
PM7_Ionization_Energy_ev	4.319
PM7_Energy_Gap_ev	8.658
PM7_Global_Hardness_ev	4.329
PM7_Global_Softness_ev	0.231000231000231
PM7_Chemical_Potential_ev	0.01
PM7_Electronigativity_ev	-0.01
PM7_Back_Donation_Energy_ev	-1.08225
PM7_Electrophilicity_ev	0.00001155001155001155
OPENEYE_Name	octacosanoate
SMILES	C(=O)(CCCCCCCCCCCCCCCCCCCCCCCCCCC)[O-]
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChI	1/C28H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h2-27H2,1H3,(H,29,30)/p-1/fC28H55O2/q-1
InChI_3D	1S/C28H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h2-27H2,1H3,(H,29,30)
AuxInfo	1/1/N:2,4,6,8,10,12,14,16,18,20,22,24,26,28,27,25,23,21,19,17,15,13,11,9,7,5,3,1,29,30/E:(29,30)/F:m/E:m/rA:85nCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26s27;s1;d1;s2;s2;s2;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:;-13.5,-23.3827,0;-.5,-.866,0;-13,-22.5167,0;-1,-1.7321,0;-12.5,-21.6506,0;-1.5,-2.5981,0;-12,-20.7846,0;-2,-3.4641,0;-11.5,-19.9186,0;-2.5,-4.3301,0;-11,-19.0526,0;-3,-5.1962,0;-10.5,-18.1865,0;-3.5,-6.0622,0;-10,-17.3205,0;-4,-6.9282,0;-9.5,-16.4545,0;-4.5,-7.7942,0;-9,-15.5885,0;-5,-8.6603,0;-8.5,-14.7224,0;-5.5,-9.5263,0;-8,-13.8564,0;-6,-10.3923,0;-7.5,-12.9904,0;-6.5,-11.2583,0;-7,-12.1244,0;-.5,.866,0;1,0,0;-13.067,-23.6327,0;-13.933,-23.1327,0;-13.75,-23.8157,0;-.067,-1.116,0;-.933,-.616,0;-13.433,-22.2667,0;-12.567,-22.7667,0;-.567,-1.9821,0;-1.433,-1.4821,0;-12.933,-21.4006,0;-12.067,-21.9006,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-12.433,-20.5346,0;-11.567,-21.0346,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-11.933,-19.6686,0;-11.067,-20.1686,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-11.433,-18.8026,0;-10.567,-19.3026,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-10.933,-17.9365,0;-10.067,-18.4365,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-10.433,-17.0705,0;-9.567,-17.5705,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-9.933,-16.2045,0;-9.067,-16.7045,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-9.433,-15.3385,0;-8.567,-15.8385,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-8.933,-14.4724,0;-8.067,-14.9724,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-7.433,-11.8744,0;-6.567,-12.3744,0;
Duplicates	ChEBI31002
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31002.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31002.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31002.sdf