CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31009 (9047)

Formula C₂₆H₅₂O₂

MW 396.7

InChIKey XMHIUKTWLZUKEX-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 28

Number_Rings 0

Number_Bonds 79

Rotat_Bonds 25

Unbranched_Chain 25

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 11.12

logP 9.4533

PSA 37.3

MR 128.868

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.55175

PM7_Total_Energy_ev -4489.8855

PM7_Electronic_Energy_ev -35141.97534

PM7_Dipole_Debye 1.91581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.8

PM7_LUMO_Energy_ev 0.802

PM7_COSMO_Area_square_ang 571.28

PM7_COSMO_Volue_cubic_ang 599.43

PM7_Electron_Affinity_ev -0.802

PM7_Ionization_Energy_ev 10.8

PM7_Energy_Gap_ev 11.602

PM7_Global_Hardness_ev 5.801

PM7_Global_Softness_ev 0.17238407171177383

PM7_Chemical_Potential_ev -4.999

PM7_Electronigativity_ev 4.999

PM7_Back_Donation_Energy_ev -1.45025

PM7_Electrophilicity_ev 2.15393906223065

OPENEYE_Name hexacosanoic acid

SMILES C(=O)(CCCCCCCCCCCCCCCCCCCCCCCCC)O

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O

InChI 1/C26H52O2/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/h2-25H2,1H3,(H,27,28)/f/h27H

InChI_3D 1S/C26H52O2/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/h2-25H2,1H3,(H,27,28)

AuxInfo 1/1/N:2,4,6,8,10,12,14,16,18,20,22,24,26,25,23,21,19,17,15,13,11,9,7,5,3,1,27,28/E:(27,28)/F:2,4,6,8,10,12,14,16,18,20,22,24,26,25,23,21,19,17,15,13,11,9,7,5,3,1,28,27/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24s25;d1;s1;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;s28;/rC:;-15.4282,-10.7224,0;-.5,-.866,0;-14.5622,-11.2224,0;-1,-1.7321,0;-13.6962,-11.7224,0;-1.5,-2.5981,0;-12.8301,-12.2224,0;-2,-3.4641,0;-11.9641,-12.7224,0;-2.5,-4.3301,0;-11.0981,-13.2224,0;-3,-5.1962,0;-10.2321,-13.7224,0;-3.5,-6.0622,0;-9.366,-14.2224,0;-4,-6.9282,0;-8.5,-14.7224,0;-4.5,-7.7942,0;-8,-13.8564,0;-5,-8.6603,0;-7.5,-12.9904,0;-5.5,-9.5263,0;-7,-12.1244,0;-6,-10.3923,0;-6.5,-11.2583,0;1,0,0;-.5,.866,0;-15.6782,-11.1554,0;-15.1782,-10.2894,0;-15.8612,-10.4724,0;-.067,-1.116,0;-.933,-.616,0;-14.3122,-10.7894,0;-14.8122,-11.6554,0;-.567,-1.9821,0;-1.433,-1.4821,0;-13.4462,-11.2894,0;-13.9462,-12.1554,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-12.5801,-11.7894,0;-13.0801,-12.6554,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-11.7141,-12.2894,0;-12.2141,-13.1554,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-10.8481,-12.7894,0;-11.3481,-13.6554,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-9.9821,-13.2894,0;-10.4821,-14.1554,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-9.116,-13.7894,0;-9.616,-14.6554,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-8.75,-15.1554,0;-8.067,-14.9724,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-.25,1.299,0;

Duplicates ChEBI31009;ChEBI178692

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31009.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31009.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31009.sdf

Formula	C₂₆H₅₂O₂
MW	396.7
InChIKey	XMHIUKTWLZUKEX-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	28
Number_Rings	0
Number_Bonds	79
Rotat_Bonds	25
Unbranched_Chain	25
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	11.12
logP	9.4533
PSA	37.3
MR	128.868
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.55175
PM7_Total_Energy_ev	-4489.8855
PM7_Electronic_Energy_ev	-35141.97534
PM7_Dipole_Debye	1.91581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.8
PM7_LUMO_Energy_ev	0.802
PM7_COSMO_Area_square_ang	571.28
PM7_COSMO_Volue_cubic_ang	599.43
PM7_Electron_Affinity_ev	-0.802
PM7_Ionization_Energy_ev	10.8
PM7_Energy_Gap_ev	11.602
PM7_Global_Hardness_ev	5.801
PM7_Global_Softness_ev	0.17238407171177383
PM7_Chemical_Potential_ev	-4.999
PM7_Electronigativity_ev	4.999
PM7_Back_Donation_Energy_ev	-1.45025
PM7_Electrophilicity_ev	2.15393906223065
OPENEYE_Name	hexacosanoic acid
SMILES	C(=O)(CCCCCCCCCCCCCCCCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChI	1/C26H52O2/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/h2-25H2,1H3,(H,27,28)/f/h27H
InChI_3D	1S/C26H52O2/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/h2-25H2,1H3,(H,27,28)
AuxInfo	1/1/N:2,4,6,8,10,12,14,16,18,20,22,24,26,25,23,21,19,17,15,13,11,9,7,5,3,1,27,28/E:(27,28)/F:2,4,6,8,10,12,14,16,18,20,22,24,26,25,23,21,19,17,15,13,11,9,7,5,3,1,28,27/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24s25;d1;s1;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;s28;/rC:;-15.4282,-10.7224,0;-.5,-.866,0;-14.5622,-11.2224,0;-1,-1.7321,0;-13.6962,-11.7224,0;-1.5,-2.5981,0;-12.8301,-12.2224,0;-2,-3.4641,0;-11.9641,-12.7224,0;-2.5,-4.3301,0;-11.0981,-13.2224,0;-3,-5.1962,0;-10.2321,-13.7224,0;-3.5,-6.0622,0;-9.366,-14.2224,0;-4,-6.9282,0;-8.5,-14.7224,0;-4.5,-7.7942,0;-8,-13.8564,0;-5,-8.6603,0;-7.5,-12.9904,0;-5.5,-9.5263,0;-7,-12.1244,0;-6,-10.3923,0;-6.5,-11.2583,0;1,0,0;-.5,.866,0;-15.6782,-11.1554,0;-15.1782,-10.2894,0;-15.8612,-10.4724,0;-.067,-1.116,0;-.933,-.616,0;-14.3122,-10.7894,0;-14.8122,-11.6554,0;-.567,-1.9821,0;-1.433,-1.4821,0;-13.4462,-11.2894,0;-13.9462,-12.1554,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-12.5801,-11.7894,0;-13.0801,-12.6554,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-11.7141,-12.2894,0;-12.2141,-13.1554,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-10.8481,-12.7894,0;-11.3481,-13.6554,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-9.9821,-13.2894,0;-10.4821,-14.1554,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-9.116,-13.7894,0;-9.616,-14.6554,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-8.75,-15.1554,0;-8.067,-14.9724,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-.25,1.299,0;
Duplicates	ChEBI31009;ChEBI178692
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31009.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31009.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31009.sdf