CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03017 (3300)

Formula C₁₂H₂₄O₂

MW 200.32

InChIKey POULHZVOKOAJMA-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 37

Rotat_Bonds 11

Unbranched_Chain 11

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 4.21

logP 3.9919

PSA 37.3

MR 61.5698

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.67125

PM7_Total_Energy_ev -2390.43755

PM7_Electronic_Energy_ev -14059.77208

PM7_Dipole_Debye 1.91063

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.064

PM7_LUMO_Energy_ev 0.803

PM7_COSMO_Area_square_ang 290.23

PM7_COSMO_Volue_cubic_ang 292.11

PM7_Electron_Affinity_ev -0.803

PM7_Ionization_Energy_ev 11.064

PM7_Energy_Gap_ev 11.867

PM7_Global_Hardness_ev 5.9335

PM7_Global_Softness_ev 0.16853459172495155

PM7_Chemical_Potential_ev -5.1305

PM7_Electronigativity_ev 5.1305

PM7_Back_Donation_Energy_ev -1.483375

PM7_Electrophilicity_ev 2.218086310777787

OPENEYE_Name dodecanoic acid

SMILES C(=O)(CCCCCCCCCCC)O

Canonical_SMILES CCCCCCCCCCCC(=O)O

InChI 1/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)/f/h13H

InChI_3D 1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)

AuxInfo 1/1/N:2,4,6,8,10,12,11,9,7,5,3,1,13,14/E:(13,14)/F:2,4,6,8,10,12,11,9,7,5,3,1,14,13/rA:38nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10s11;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;s14;/rC:;-5.5,-9.5263,0;-.5,-.866,0;-5,-8.6603,0;-1,-1.7321,0;-4.5,-7.7942,0;-1.5,-2.5981,0;-4,-6.9282,0;-2,-3.4641,0;-3.5,-6.0622,0;-2.5,-4.3301,0;-3,-5.1962,0;1,0,0;-.5,.866,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;-.067,-1.116,0;-.933,-.616,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-.567,-1.9821,0;-1.433,-1.4821,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-.25,1.299,0;

Duplicates DB03017

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03017.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03017.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03017.sdf

Formula	C₁₂H₂₄O₂
MW	200.32
InChIKey	POULHZVOKOAJMA-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	37
Rotat_Bonds	11
Unbranched_Chain	11
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	4.21
logP	3.9919
PSA	37.3
MR	61.5698
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.67125
PM7_Total_Energy_ev	-2390.43755
PM7_Electronic_Energy_ev	-14059.77208
PM7_Dipole_Debye	1.91063
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.064
PM7_LUMO_Energy_ev	0.803
PM7_COSMO_Area_square_ang	290.23
PM7_COSMO_Volue_cubic_ang	292.11
PM7_Electron_Affinity_ev	-0.803
PM7_Ionization_Energy_ev	11.064
PM7_Energy_Gap_ev	11.867
PM7_Global_Hardness_ev	5.9335
PM7_Global_Softness_ev	0.16853459172495155
PM7_Chemical_Potential_ev	-5.1305
PM7_Electronigativity_ev	5.1305
PM7_Back_Donation_Energy_ev	-1.483375
PM7_Electrophilicity_ev	2.218086310777787
OPENEYE_Name	dodecanoic acid
SMILES	C(=O)(CCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCCC(=O)O
InChI	1/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)
AuxInfo	1/1/N:2,4,6,8,10,12,11,9,7,5,3,1,13,14/E:(13,14)/F:2,4,6,8,10,12,11,9,7,5,3,1,14,13/rA:38nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10s11;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;s14;/rC:;-5.5,-9.5263,0;-.5,-.866,0;-5,-8.6603,0;-1,-1.7321,0;-4.5,-7.7942,0;-1.5,-2.5981,0;-4,-6.9282,0;-2,-3.4641,0;-3.5,-6.0622,0;-2.5,-4.3301,0;-3,-5.1962,0;1,0,0;-.5,.866,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;-.067,-1.116,0;-.933,-.616,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-.567,-1.9821,0;-1.433,-1.4821,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-.25,1.299,0;
Duplicates	DB03017
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03017.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03017.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03017.sdf