CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04039_t0 (4334)

Formula C₁₅H₂₈O₃

MW 256.38

InChIKey CJTNJZWHYGHVCD-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 45

Rotat_Bonds 14

Unbranched_Chain 12

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 0

XLogP3 0

XLogP 4.69

logP 4.3412

PSA 54.37

MR 76.1908

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.92861

PM7_Total_Energy_ev -3108.34547

PM7_Electronic_Energy_ev -19837.73241

PM7_Dipole_Debye 3.05604

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.483

PM7_LUMO_Energy_ev 0.286

PM7_COSMO_Area_square_ang 351.91

PM7_COSMO_Volue_cubic_ang 361.11

PM7_Electron_Affinity_ev -0.286

PM7_Ionization_Energy_ev 10.483

PM7_Energy_Gap_ev 10.769

PM7_Global_Hardness_ev 5.3845

PM7_Global_Softness_ev 0.18571826539140124

PM7_Chemical_Potential_ev -5.0985

PM7_Electronigativity_ev 5.0985

PM7_Back_Donation_Energy_ev -1.346125

PM7_Electrophilicity_ev 2.4138455056179775

OPENEYE_Name 3-oxopentadecanoic acid

SMILES C(=O)(CC(=O)O)CCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCC(=O)CC(=O)O

InChI 1/C15H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-14(16)13-15(17)18/h2-13H2,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C15H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-14(16)13-15(17)18/h2-13H2,1H3,(H,17,18)

AuxInfo 1/1/N:3,6,8,10,12,14,15,13,11,9,7,5,4,1,2,16,17,18/E:(17,18)/F:3,6,8,10,12,14,15,13,11,9,7,5,4,1,2,16,18,17/rA:46nCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13s14;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;s18;/rC:;-1,-1.7321,0;-6,10.3923,0;-.5,-.866,0;-.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;-2,-1.7321,0;-.5,-2.5981,0;-6.433,10.1423,0;-5.567,10.6423,0;-6.25,10.8253,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-5.067,9.7763,0;-5.933,9.2763,0;-1.433,1.4821,0;-.567,1.9821,0;-4.567,8.9103,0;-5.433,8.4103,0;-1.933,2.3481,0;-1.067,2.8481,0;-4.067,8.0442,0;-4.933,7.5442,0;-2.433,3.2141,0;-1.567,3.7141,0;-3.567,7.1782,0;-4.433,6.6782,0;-2.933,4.0801,0;-2.067,4.5801,0;-3.067,6.3122,0;-3.933,5.8122,0;-3.433,4.9462,0;-2.567,5.4462,0;-.75,-3.0311,0;

Duplicates DB04039_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04039_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04039_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04039_t0.sdf

Formula	C₁₅H₂₈O₃
MW	256.38
InChIKey	CJTNJZWHYGHVCD-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	45
Rotat_Bonds	14
Unbranched_Chain	12
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	0
XLogP3	0
XLogP	4.69
logP	4.3412
PSA	54.37
MR	76.1908
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.92861
PM7_Total_Energy_ev	-3108.34547
PM7_Electronic_Energy_ev	-19837.73241
PM7_Dipole_Debye	3.05604
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.483
PM7_LUMO_Energy_ev	0.286
PM7_COSMO_Area_square_ang	351.91
PM7_COSMO_Volue_cubic_ang	361.11
PM7_Electron_Affinity_ev	-0.286
PM7_Ionization_Energy_ev	10.483
PM7_Energy_Gap_ev	10.769
PM7_Global_Hardness_ev	5.3845
PM7_Global_Softness_ev	0.18571826539140124
PM7_Chemical_Potential_ev	-5.0985
PM7_Electronigativity_ev	5.0985
PM7_Back_Donation_Energy_ev	-1.346125
PM7_Electrophilicity_ev	2.4138455056179775
OPENEYE_Name	3-oxopentadecanoic acid
SMILES	C(=O)(CC(=O)O)CCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCC(=O)CC(=O)O
InChI	1/C15H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-14(16)13-15(17)18/h2-13H2,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C15H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-14(16)13-15(17)18/h2-13H2,1H3,(H,17,18)
AuxInfo	1/1/N:3,6,8,10,12,14,15,13,11,9,7,5,4,1,2,16,17,18/E:(17,18)/F:3,6,8,10,12,14,15,13,11,9,7,5,4,1,2,16,18,17/rA:46nCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13s14;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;s18;/rC:;-1,-1.7321,0;-6,10.3923,0;-.5,-.866,0;-.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;-2,-1.7321,0;-.5,-2.5981,0;-6.433,10.1423,0;-5.567,10.6423,0;-6.25,10.8253,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-5.067,9.7763,0;-5.933,9.2763,0;-1.433,1.4821,0;-.567,1.9821,0;-4.567,8.9103,0;-5.433,8.4103,0;-1.933,2.3481,0;-1.067,2.8481,0;-4.067,8.0442,0;-4.933,7.5442,0;-2.433,3.2141,0;-1.567,3.7141,0;-3.567,7.1782,0;-4.433,6.6782,0;-2.933,4.0801,0;-2.067,4.5801,0;-3.067,6.3122,0;-3.933,5.8122,0;-3.433,4.9462,0;-2.567,5.4462,0;-.75,-3.0311,0;
Duplicates	DB04039_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04039_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04039_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04039_t0.sdf