CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02448 (2720)

Formula C₁₃H₂₆O₂

MW 214.35

InChIKey SZHOJFHSIKHZHA-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 40

Rotat_Bonds 12

Unbranched_Chain 12

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 0

XLogP3 0

XLogP 4.7

logP 4.382

PSA 37.3

MR 66.3768

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.66839

PM7_Total_Energy_ev -2540.39837

PM7_Electronic_Energy_ev -15423.2166

PM7_Dipole_Debye 1.87695

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.037

PM7_LUMO_Energy_ev 0.803

PM7_COSMO_Area_square_ang 310.32

PM7_COSMO_Volue_cubic_ang 314.44

PM7_Electron_Affinity_ev -0.803

PM7_Ionization_Energy_ev 11.037

PM7_Energy_Gap_ev 11.84

PM7_Global_Hardness_ev 5.92

PM7_Global_Softness_ev 0.16891891891891891

PM7_Chemical_Potential_ev -5.117

PM7_Electronigativity_ev 5.117

PM7_Back_Donation_Energy_ev -1.48

PM7_Electrophilicity_ev 2.2114602195945947

OPENEYE_Name tridecanoic acid

SMILES C(=O)(CCCCCCCCCCCC)O

Canonical_SMILES CCCCCCCCCCCCC(=O)O

InChI 1/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)/f/h14H

InChI_3D 1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)

AuxInfo 1/1/N:2,4,6,8,10,12,13,11,9,7,5,3,1,14,15/E:(14,15)/F:2,4,6,8,10,12,13,11,9,7,5,3,1,15,14/rA:41nCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s12;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;s15;/rC:;-6,-10.3923,0;-.5,-.866,0;-5.5,-9.5263,0;-1,-1.7321,0;-5,-8.6603,0;-1.5,-2.5981,0;-4.5,-7.7942,0;-2,-3.4641,0;-4,-6.9282,0;-2.5,-4.3301,0;-3.5,-6.0622,0;-3,-5.1962,0;1,0,0;-.5,.866,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-6.25,-10.8253,0;-.933,-.616,0;-.067,-1.116,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-.567,-1.9821,0;-1.433,-1.4821,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-.25,1.299,0;

Duplicates DB02448

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02448.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02448.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02448.sdf

Formula	C₁₃H₂₆O₂
MW	214.35
InChIKey	SZHOJFHSIKHZHA-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	40
Rotat_Bonds	12
Unbranched_Chain	12
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	0
XLogP3	0
XLogP	4.7
logP	4.382
PSA	37.3
MR	66.3768
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.66839
PM7_Total_Energy_ev	-2540.39837
PM7_Electronic_Energy_ev	-15423.2166
PM7_Dipole_Debye	1.87695
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.037
PM7_LUMO_Energy_ev	0.803
PM7_COSMO_Area_square_ang	310.32
PM7_COSMO_Volue_cubic_ang	314.44
PM7_Electron_Affinity_ev	-0.803
PM7_Ionization_Energy_ev	11.037
PM7_Energy_Gap_ev	11.84
PM7_Global_Hardness_ev	5.92
PM7_Global_Softness_ev	0.16891891891891891
PM7_Chemical_Potential_ev	-5.117
PM7_Electronigativity_ev	5.117
PM7_Back_Donation_Energy_ev	-1.48
PM7_Electrophilicity_ev	2.2114602195945947
OPENEYE_Name	tridecanoic acid
SMILES	C(=O)(CCCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCCCC(=O)O
InChI	1/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)/f/h14H
InChI_3D	1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)
AuxInfo	1/1/N:2,4,6,8,10,12,13,11,9,7,5,3,1,14,15/E:(14,15)/F:2,4,6,8,10,12,13,11,9,7,5,3,1,15,14/rA:41nCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s12;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;s15;/rC:;-6,-10.3923,0;-.5,-.866,0;-5.5,-9.5263,0;-1,-1.7321,0;-5,-8.6603,0;-1.5,-2.5981,0;-4.5,-7.7942,0;-2,-3.4641,0;-4,-6.9282,0;-2.5,-4.3301,0;-3.5,-6.0622,0;-3,-5.1962,0;1,0,0;-.5,.866,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-6.25,-10.8253,0;-.933,-.616,0;-.067,-1.116,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-.567,-1.9821,0;-1.433,-1.4821,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-.25,1.299,0;
Duplicates	DB02448
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02448.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02448.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02448.sdf