CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39420 (12752)

Formula C₂₅H₅₀O₂

MW 382.67

InChIKey MWMPEAHGUXCSMY-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 76

Rotat_Bonds 24

Unbranched_Chain 24

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 10.63

logP 9.0632

PSA 37.3

MR 124.061

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.29441

PM7_Total_Energy_ev -4339.73557

PM7_Electronic_Energy_ev -39950.36092

PM7_Dipole_Debye 1.95938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.858

PM7_LUMO_Energy_ev 0.844

PM7_COSMO_Area_square_ang 496.01

PM7_COSMO_Volue_cubic_ang 587.95

PM7_Electron_Affinity_ev -0.844

PM7_Ionization_Energy_ev 10.858

PM7_Energy_Gap_ev 11.702

PM7_Global_Hardness_ev 5.851

PM7_Global_Softness_ev 0.17091095539224063

PM7_Chemical_Potential_ev -5.007

PM7_Electronigativity_ev 5.007

PM7_Back_Donation_Energy_ev -1.46275

PM7_Electrophilicity_ev 2.1423730131601437

OPENEYE_Name pentacosanoic acid

SMILES C(=O)(CCCCCCCCCCCCCCCCCCCCCCCC)O

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O

InChI 1/C25H50O2/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/h2-24H2,1H3,(H,26,27)/f/h26H

InChI_3D 1S/C25H50O2/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/h2-24H2,1H3,(H,26,27)

AuxInfo 1/1/N:2,4,6,8,10,12,14,16,18,20,22,24,25,23,21,19,17,15,13,11,9,7,5,3,1,26,27/E:(26,27)/F:2,4,6,8,10,12,14,16,18,20,22,24,25,23,21,19,17,15,13,11,9,7,5,3,1,27,26/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s24;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;s27;/rC:;15.3205,-13.4641,0;-.5,-.866,0;14.4545,-12.9641,0;-1,-1.7321,0;13.5884,-12.4641,0;-1.5,-2.5981,0;12.7224,-11.9641,0;-2,-3.4641,0;11.8564,-11.4641,0;-1.134,-3.9641,0;10.9904,-10.9641,0;-.268,-4.4641,0;10.1243,-10.4641,0;.5981,-4.9641,0;9.2583,-9.9641,0;1.4641,-5.4641,0;8.3923,-9.4641,0;2.3301,-5.9641,0;7.5263,-8.9641,0;3.1961,-6.4641,0;6.6602,-8.4641,0;4.0622,-6.9641,0;5.7942,-7.9641,0;4.9282,-7.4641,0;1,0,0;-.5,.866,0;15.5705,-13.0311,0;15.0705,-13.8971,0;15.7535,-13.7141,0;-.067,-1.116,0;-.933,-.616,0;14.2045,-13.3971,0;14.7045,-12.5311,0;-.567,-1.9821,0;-1.433,-1.4821,0;13.3384,-12.8971,0;13.8384,-12.0311,0;-1.067,-2.8481,0;-1.933,-2.3481,0;12.4724,-12.3971,0;12.9724,-11.5311,0;-2.433,-3.2141,0;-2.25,-3.8971,0;11.6064,-11.8971,0;12.1064,-11.0311,0;-.884,-3.5311,0;-1.384,-4.3971,0;10.7404,-11.3971,0;11.2404,-10.5311,0;-.018,-4.0311,0;-.518,-4.8971,0;9.8743,-10.8971,0;10.3743,-10.0311,0;.8481,-4.5311,0;.3481,-5.3971,0;9.0083,-10.3971,0;9.5083,-9.5311,0;1.7141,-5.0311,0;1.2141,-5.8971,0;8.1423,-9.8971,0;8.6423,-9.0311,0;2.5801,-5.5311,0;2.0801,-6.3971,0;7.2763,-9.3971,0;7.7763,-8.5311,0;3.4461,-6.0311,0;2.9461,-6.8971,0;6.4102,-8.8971,0;6.9102,-8.0311,0;4.3122,-6.5311,0;3.8122,-7.3971,0;5.5442,-8.3971,0;6.0442,-7.5311,0;5.1782,-7.0311,0;4.6782,-7.8971,0;-.25,1.299,0;

Duplicates ChEBI39420

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39420.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39420.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39420.sdf

Formula	C₂₅H₅₀O₂
MW	382.67
InChIKey	MWMPEAHGUXCSMY-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	76
Rotat_Bonds	24
Unbranched_Chain	24
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	10.63
logP	9.0632
PSA	37.3
MR	124.061
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.29441
PM7_Total_Energy_ev	-4339.73557
PM7_Electronic_Energy_ev	-39950.36092
PM7_Dipole_Debye	1.95938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.858
PM7_LUMO_Energy_ev	0.844
PM7_COSMO_Area_square_ang	496.01
PM7_COSMO_Volue_cubic_ang	587.95
PM7_Electron_Affinity_ev	-0.844
PM7_Ionization_Energy_ev	10.858
PM7_Energy_Gap_ev	11.702
PM7_Global_Hardness_ev	5.851
PM7_Global_Softness_ev	0.17091095539224063
PM7_Chemical_Potential_ev	-5.007
PM7_Electronigativity_ev	5.007
PM7_Back_Donation_Energy_ev	-1.46275
PM7_Electrophilicity_ev	2.1423730131601437
OPENEYE_Name	pentacosanoic acid
SMILES	C(=O)(CCCCCCCCCCCCCCCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChI	1/C25H50O2/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/h2-24H2,1H3,(H,26,27)/f/h26H
InChI_3D	1S/C25H50O2/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/h2-24H2,1H3,(H,26,27)
AuxInfo	1/1/N:2,4,6,8,10,12,14,16,18,20,22,24,25,23,21,19,17,15,13,11,9,7,5,3,1,26,27/E:(26,27)/F:2,4,6,8,10,12,14,16,18,20,22,24,25,23,21,19,17,15,13,11,9,7,5,3,1,27,26/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s24;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;s27;/rC:;15.3205,-13.4641,0;-.5,-.866,0;14.4545,-12.9641,0;-1,-1.7321,0;13.5884,-12.4641,0;-1.5,-2.5981,0;12.7224,-11.9641,0;-2,-3.4641,0;11.8564,-11.4641,0;-1.134,-3.9641,0;10.9904,-10.9641,0;-.268,-4.4641,0;10.1243,-10.4641,0;.5981,-4.9641,0;9.2583,-9.9641,0;1.4641,-5.4641,0;8.3923,-9.4641,0;2.3301,-5.9641,0;7.5263,-8.9641,0;3.1961,-6.4641,0;6.6602,-8.4641,0;4.0622,-6.9641,0;5.7942,-7.9641,0;4.9282,-7.4641,0;1,0,0;-.5,.866,0;15.5705,-13.0311,0;15.0705,-13.8971,0;15.7535,-13.7141,0;-.067,-1.116,0;-.933,-.616,0;14.2045,-13.3971,0;14.7045,-12.5311,0;-.567,-1.9821,0;-1.433,-1.4821,0;13.3384,-12.8971,0;13.8384,-12.0311,0;-1.067,-2.8481,0;-1.933,-2.3481,0;12.4724,-12.3971,0;12.9724,-11.5311,0;-2.433,-3.2141,0;-2.25,-3.8971,0;11.6064,-11.8971,0;12.1064,-11.0311,0;-.884,-3.5311,0;-1.384,-4.3971,0;10.7404,-11.3971,0;11.2404,-10.5311,0;-.018,-4.0311,0;-.518,-4.8971,0;9.8743,-10.8971,0;10.3743,-10.0311,0;.8481,-4.5311,0;.3481,-5.3971,0;9.0083,-10.3971,0;9.5083,-9.5311,0;1.7141,-5.0311,0;1.2141,-5.8971,0;8.1423,-9.8971,0;8.6423,-9.0311,0;2.5801,-5.5311,0;2.0801,-6.3971,0;7.2763,-9.3971,0;7.7763,-8.5311,0;3.4461,-6.0311,0;2.9461,-6.8971,0;6.4102,-8.8971,0;6.9102,-8.0311,0;4.3122,-6.5311,0;3.8122,-7.3971,0;5.5442,-8.3971,0;6.0442,-7.5311,0;5.1782,-7.0311,0;4.6782,-7.8971,0;-.25,1.299,0;
Duplicates	ChEBI39420
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39420.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39420.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39420.sdf