CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188172_s0 (102525)

Formula C₂₆H₅₂O₂

MW 396.7

InChIKey GDZJBTPONREEGO-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 22

Unbranched_Chain 9

Chiral_Centers 3

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 10.4

logP 9.021

PSA 37.3

MR 128.868

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -216.02848

PM7_Total_Energy_ev -4489.67527

PM7_Electronic_Energy_ev -38910.92488

PM7_Dipole_Debye 1.70114

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.748

PM7_LUMO_Energy_ev 0.932

PM7_COSMO_Area_square_ang 543.59

PM7_COSMO_Volue_cubic_ang 602.01

PM7_Electron_Affinity_ev -0.932

PM7_Ionization_Energy_ev 10.748

PM7_Energy_Gap_ev 11.68

PM7_Global_Hardness_ev 5.84

PM7_Global_Softness_ev 0.17123287671232876

PM7_Chemical_Potential_ev -4.908

PM7_Electronigativity_ev 4.908

PM7_Back_Donation_Energy_ev -1.46

PM7_Electrophilicity_ev 2.062368493150685

OPENEYE_Name (3~{R},13~{S},19~{R})-3,13,19-trimethyltricosanoic acid

SMILES C(=O)(CC(C)CCCCCCCCCC(C)CCCCCC(C)CCCC)O

Canonical_SMILES CCCC[C@H](CCCCC[C@H](CCCCCCCCC[C@H](CC(=O)O)C)C)C

InChI 1/C26H52O2/c1-5-6-17-23(2)19-15-12-16-20-24(3)18-13-10-8-7-9-11-14-21-25(4)22-26(27)28/h23-25H,5-22H2,1-4H3,(H,27,28)/f/h27H

InChI_3D 1S/C26H52O2/c1-5-6-17-23(2)19-15-12-16-20-24(3)18-13-10-8-7-9-11-14-21-25(4)22-26(27)28/h23-25H,5-22H2,1-4H3,(H,27,28)/t23-,24+,25-/m1/s1

AuxInfo 1/1/N:2,4,5,3,7,8,9,11,10,13,12,14,16,15,17,18,19,21,22,23,20,6,25,26,24,1,27,28/E:(27,28)/F:2,4,5,3,7,8,9,11,10,13,12,14,16,15,17,18,19,21,22,23,20,6,25,26,24,1,28,27/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s7;;s9;s9;s10;s11;;s12;s13;s14;s14;s8;s15;s16;s17;s18;s3s6s20;s4s19s22;s5s21s23;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;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;s25;s26;s28;/rC:;-12.0981,-14.9545,0;-.134,-2.2321,0;-8.134,-16.0885,0;-6.866,-9.8923,0;-.5,-.866,0;-11.2321,-15.4545,0;-10.366,-15.9545,0;-3.5,-6.0622,0;-3,-5.1962,0;-4,-6.9282,0;-2.5,-4.3301,0;-4.5,-7.7942,0;-7.5,-12.9904,0;-2,-3.4641,0;-5,-8.6603,0;-8,-13.8564,0;-7,-12.1244,0;-9.5,-16.4545,0;-1.5,-2.5981,0;-5.5,-9.5263,0;-8.5,-14.7224,0;-6.5,-11.2583,0;-1,-1.7321,0;-9,-15.5885,0;-6,-10.3923,0;1,0,0;-.5,.866,0;-12.3481,-15.3875,0;-11.8481,-14.5215,0;-12.5311,-14.7045,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-7.884,-15.6554,0;-8.384,-16.5215,0;-7.701,-16.3385,0;-7.116,-10.3253,0;-6.616,-9.4593,0;-7.299,-9.6423,0;-.933,-.616,0;-.067,-1.116,0;-10.9821,-15.0215,0;-11.4821,-15.8875,0;-10.116,-15.5215,0;-10.616,-16.3875,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-7.567,-14.1064,0;-8.433,-13.6064,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-9.067,-16.7045,0;-9.75,-16.8875,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-8.067,-14.9724,0;-8.933,-14.4724,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-1.433,-1.4821,0;-9.433,-15.3385,0;-5.567,-10.6423,0;-.25,1.299,0;

Duplicates ChEBI188172_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188172_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188172_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188172_s0.sdf

Formula	C₂₆H₅₂O₂
MW	396.7
InChIKey	GDZJBTPONREEGO-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	22
Unbranched_Chain	9
Chiral_Centers	3
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	10.4
logP	9.021
PSA	37.3
MR	128.868
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-216.02848
PM7_Total_Energy_ev	-4489.67527
PM7_Electronic_Energy_ev	-38910.92488
PM7_Dipole_Debye	1.70114
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.748
PM7_LUMO_Energy_ev	0.932
PM7_COSMO_Area_square_ang	543.59
PM7_COSMO_Volue_cubic_ang	602.01
PM7_Electron_Affinity_ev	-0.932
PM7_Ionization_Energy_ev	10.748
PM7_Energy_Gap_ev	11.68
PM7_Global_Hardness_ev	5.84
PM7_Global_Softness_ev	0.17123287671232876
PM7_Chemical_Potential_ev	-4.908
PM7_Electronigativity_ev	4.908
PM7_Back_Donation_Energy_ev	-1.46
PM7_Electrophilicity_ev	2.062368493150685
OPENEYE_Name	(3~{R},13~{S},19~{R})-3,13,19-trimethyltricosanoic acid
SMILES	C(=O)(CC(C)CCCCCCCCCC(C)CCCCCC(C)CCCC)O
Canonical_SMILES	CCCC[C@H](CCCCC[C@H](CCCCCCCCC[C@H](CC(=O)O)C)C)C
InChI	1/C26H52O2/c1-5-6-17-23(2)19-15-12-16-20-24(3)18-13-10-8-7-9-11-14-21-25(4)22-26(27)28/h23-25H,5-22H2,1-4H3,(H,27,28)/f/h27H
InChI_3D	1S/C26H52O2/c1-5-6-17-23(2)19-15-12-16-20-24(3)18-13-10-8-7-9-11-14-21-25(4)22-26(27)28/h23-25H,5-22H2,1-4H3,(H,27,28)/t23-,24+,25-/m1/s1
AuxInfo	1/1/N:2,4,5,3,7,8,9,11,10,13,12,14,16,15,17,18,19,21,22,23,20,6,25,26,24,1,27,28/E:(27,28)/F:2,4,5,3,7,8,9,11,10,13,12,14,16,15,17,18,19,21,22,23,20,6,25,26,24,1,28,27/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s7;;s9;s9;s10;s11;;s12;s13;s14;s14;s8;s15;s16;s17;s18;s3s6s20;s4s19s22;s5s21s23;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;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;s25;s26;s28;/rC:;-12.0981,-14.9545,0;-.134,-2.2321,0;-8.134,-16.0885,0;-6.866,-9.8923,0;-.5,-.866,0;-11.2321,-15.4545,0;-10.366,-15.9545,0;-3.5,-6.0622,0;-3,-5.1962,0;-4,-6.9282,0;-2.5,-4.3301,0;-4.5,-7.7942,0;-7.5,-12.9904,0;-2,-3.4641,0;-5,-8.6603,0;-8,-13.8564,0;-7,-12.1244,0;-9.5,-16.4545,0;-1.5,-2.5981,0;-5.5,-9.5263,0;-8.5,-14.7224,0;-6.5,-11.2583,0;-1,-1.7321,0;-9,-15.5885,0;-6,-10.3923,0;1,0,0;-.5,.866,0;-12.3481,-15.3875,0;-11.8481,-14.5215,0;-12.5311,-14.7045,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-7.884,-15.6554,0;-8.384,-16.5215,0;-7.701,-16.3385,0;-7.116,-10.3253,0;-6.616,-9.4593,0;-7.299,-9.6423,0;-.933,-.616,0;-.067,-1.116,0;-10.9821,-15.0215,0;-11.4821,-15.8875,0;-10.116,-15.5215,0;-10.616,-16.3875,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-7.567,-14.1064,0;-8.433,-13.6064,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-9.067,-16.7045,0;-9.75,-16.8875,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-8.067,-14.9724,0;-8.933,-14.4724,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-1.433,-1.4821,0;-9.433,-15.3385,0;-5.567,-10.6423,0;-.25,1.299,0;
Duplicates	ChEBI188172_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188172_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188172_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188172_s0.sdf