CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187663 (102073)

Formula C₂₈H₅₄O₃

MW 438.73

InChIKey AKDNCHSRFCFLGP-SREBMQDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 31

Number_Rings 0

Number_Bonds 84

Rotat_Bonds 27

Unbranched_Chain 17

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 10.36

logP 9.4125

PSA 54.37

MR 138.682

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -264.36189

PM7_Total_Energy_ev -5057.88084

PM7_Electronic_Energy_ev -49084.85617

PM7_Dipole_Debye 3.6184

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.953

PM7_LUMO_Energy_ev 0.797

PM7_COSMO_Area_square_ang 532.21

PM7_COSMO_Volue_cubic_ang 668.72

PM7_Electron_Affinity_ev -0.797

PM7_Ionization_Energy_ev 9.953

PM7_Energy_Gap_ev 10.75

PM7_Global_Hardness_ev 5.375

PM7_Global_Softness_ev 0.18604651162790697

PM7_Chemical_Potential_ev -4.578

PM7_Electronigativity_ev 4.578

PM7_Back_Donation_Energy_ev -1.34375

PM7_Electrophilicity_ev 1.9495892093023255

OPENEYE_Name 11-oxooctacosanoic acid

SMILES C(=O)(CCCCCCCCCC(=O)O)CCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCC(=O)O

InChI 1/C28H54O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21-24-27(29)25-22-19-16-14-17-20-23-26-28(30)31/h2-26H2,1H3,(H,30,31)/f/h30H

InChI_3D 1S/C28H54O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21-24-27(29)25-22-19-16-14-17-20-23-26-28(30)31/h2-26H2,1H3,(H,30,31)

AuxInfo 1/1/N:3,7,11,15,19,22,24,26,28,27,25,23,21,20,17,16,18,13,12,14,9,8,10,5,4,6,1,2,29,30,31/E:(30,31)/F:3,7,11,15,19,22,24,26,28,27,25,23,21,20,17,16,18,13,12,14,9,8,10,5,4,6,1,2,29,31,30/rA:85nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s18;s17;s19;s21;s22;s23;s24;s25;s26s27;d1;d2;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;s31;/rC:;-5,-8.6603,0;-8.5,14.7224,0;-.5,-.866,0;-.5,.866,0;-4.5,-7.7942,0;-8,13.8564,0;-1,-1.7321,0;-1,1.7321,0;-4,-6.9282,0;-7.5,12.9904,0;-1.5,-2.5981,0;-1.5,2.5981,0;-3.5,-6.0622,0;-7,12.1244,0;-2,-3.4641,0;-2,3.4641,0;-3,-5.1962,0;-6.5,11.2583,0;-2.5,-4.3301,0;-2.5,4.3301,0;-6,10.3923,0;-3,5.1962,0;-5.5,9.5263,0;-3.5,6.0622,0;-5,8.6603,0;-4,6.9282,0;-4.5,7.7942,0;1,0,0;-6,-8.6603,0;-4.5,-9.5263,0;-8.933,14.4724,0;-8.067,14.9724,0;-8.75,15.1555,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-7.567,14.1064,0;-8.433,13.6064,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.433,1.4821,0;-.567,1.9821,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-7.067,13.2404,0;-7.933,12.7404,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-6.567,12.3744,0;-7.433,11.8744,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.433,3.2141,0;-1.567,3.7141,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-6.067,11.5083,0;-6.933,11.0083,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.933,4.0801,0;-2.067,4.5801,0;-5.567,10.6423,0;-6.433,10.1423,0;-3.433,4.9462,0;-2.567,5.4462,0;-5.067,9.7763,0;-5.933,9.2763,0;-3.933,5.8122,0;-3.067,6.3122,0;-4.567,8.9103,0;-5.433,8.4103,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.067,8.0442,0;-4.933,7.5442,0;-4.75,-9.9593,0;

Duplicates ChEBI187663

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187663.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187663.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187663.sdf

Formula	C₂₈H₅₄O₃
MW	438.73
InChIKey	AKDNCHSRFCFLGP-SREBMQDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	31
Number_Rings	0
Number_Bonds	84
Rotat_Bonds	27
Unbranched_Chain	17
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	10.36
logP	9.4125
PSA	54.37
MR	138.682
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-264.36189
PM7_Total_Energy_ev	-5057.88084
PM7_Electronic_Energy_ev	-49084.85617
PM7_Dipole_Debye	3.6184
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.953
PM7_LUMO_Energy_ev	0.797
PM7_COSMO_Area_square_ang	532.21
PM7_COSMO_Volue_cubic_ang	668.72
PM7_Electron_Affinity_ev	-0.797
PM7_Ionization_Energy_ev	9.953
PM7_Energy_Gap_ev	10.75
PM7_Global_Hardness_ev	5.375
PM7_Global_Softness_ev	0.18604651162790697
PM7_Chemical_Potential_ev	-4.578
PM7_Electronigativity_ev	4.578
PM7_Back_Donation_Energy_ev	-1.34375
PM7_Electrophilicity_ev	1.9495892093023255
OPENEYE_Name	11-oxooctacosanoic acid
SMILES	C(=O)(CCCCCCCCCC(=O)O)CCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCC(=O)O
InChI	1/C28H54O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21-24-27(29)25-22-19-16-14-17-20-23-26-28(30)31/h2-26H2,1H3,(H,30,31)/f/h30H
InChI_3D	1S/C28H54O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21-24-27(29)25-22-19-16-14-17-20-23-26-28(30)31/h2-26H2,1H3,(H,30,31)
AuxInfo	1/1/N:3,7,11,15,19,22,24,26,28,27,25,23,21,20,17,16,18,13,12,14,9,8,10,5,4,6,1,2,29,30,31/E:(30,31)/F:3,7,11,15,19,22,24,26,28,27,25,23,21,20,17,16,18,13,12,14,9,8,10,5,4,6,1,2,29,31,30/rA:85nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s18;s17;s19;s21;s22;s23;s24;s25;s26s27;d1;d2;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;s31;/rC:;-5,-8.6603,0;-8.5,14.7224,0;-.5,-.866,0;-.5,.866,0;-4.5,-7.7942,0;-8,13.8564,0;-1,-1.7321,0;-1,1.7321,0;-4,-6.9282,0;-7.5,12.9904,0;-1.5,-2.5981,0;-1.5,2.5981,0;-3.5,-6.0622,0;-7,12.1244,0;-2,-3.4641,0;-2,3.4641,0;-3,-5.1962,0;-6.5,11.2583,0;-2.5,-4.3301,0;-2.5,4.3301,0;-6,10.3923,0;-3,5.1962,0;-5.5,9.5263,0;-3.5,6.0622,0;-5,8.6603,0;-4,6.9282,0;-4.5,7.7942,0;1,0,0;-6,-8.6603,0;-4.5,-9.5263,0;-8.933,14.4724,0;-8.067,14.9724,0;-8.75,15.1555,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-7.567,14.1064,0;-8.433,13.6064,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.433,1.4821,0;-.567,1.9821,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-7.067,13.2404,0;-7.933,12.7404,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-6.567,12.3744,0;-7.433,11.8744,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.433,3.2141,0;-1.567,3.7141,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-6.067,11.5083,0;-6.933,11.0083,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.933,4.0801,0;-2.067,4.5801,0;-5.567,10.6423,0;-6.433,10.1423,0;-3.433,4.9462,0;-2.567,5.4462,0;-5.067,9.7763,0;-5.933,9.2763,0;-3.933,5.8122,0;-3.067,6.3122,0;-4.567,8.9103,0;-5.433,8.4103,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.067,8.0442,0;-4.933,7.5442,0;-4.75,-9.9593,0;
Duplicates	ChEBI187663
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187663.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187663.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187663.sdf