CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178077 (94246)

Formula C₁₄H₂₈O₃

MW 244.37

InChIKey GWUNZLSWZMWKSN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 44

Rotat_Bonds 14

Unbranched_Chain 13

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.81

logP 4.7037

PSA 46.53

MR 72.2688

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.92636

PM7_Total_Energy_ev -2982.54665

PM7_Electronic_Energy_ev -18522.39091

PM7_Dipole_Debye 2.83521

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.89

PM7_LUMO_Energy_ev -0.347

PM7_COSMO_Area_square_ang 341.68

PM7_COSMO_Volue_cubic_ang 348.25

PM7_Electron_Affinity_ev 0.347

PM7_Ionization_Energy_ev 10.89

PM7_Energy_Gap_ev 10.543

PM7_Global_Hardness_ev 5.2715

PM7_Global_Softness_ev 0.1896993265673907

PM7_Chemical_Potential_ev -5.6185

PM7_Electronigativity_ev 5.6185

PM7_Back_Donation_Energy_ev -1.317875

PM7_Electrophilicity_ev 2.9941707531063266

OPENEYE_Name tetradecaneperoxoic acid

SMILES C(=O)(CCCCCCCCCCCCC)OO

Canonical_SMILES CCCCCCCCCCCCCC(=O)OO

InChI 1/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)17-16/h16H,2-13H2,1H3

InChI_3D 1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)17-16/h16H,2-13H2,1H3

AuxInfo 1/0/N:2,4,6,8,10,12,14,13,11,9,7,5,3,1,15,16,17/rA:45nCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12s13;d1;;s1s16;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;s16;/rC:;-6.5,-11.2583,0;-.5,-.866,0;-6,-10.3923,0;-1,-1.7321,0;-5.5,-9.5263,0;-1.5,-2.5981,0;-5,-8.6603,0;-2,-3.4641,0;-4.5,-7.7942,0;-2.5,-4.3301,0;-4,-6.9282,0;-3,-5.1962,0;-3.5,-6.0622,0;1,0,0;0,1.7321,0;-.5,.866,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-6.75,-11.6913,0;-.933,-.616,0;-.067,-1.116,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-.567,-1.9821,0;-1.433,-1.4821,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-.25,2.1651,0;

Duplicates ChEBI178077

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178077.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178077.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178077.sdf

Formula	C₁₄H₂₈O₃
MW	244.37
InChIKey	GWUNZLSWZMWKSN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	44
Rotat_Bonds	14
Unbranched_Chain	13
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.81
logP	4.7037
PSA	46.53
MR	72.2688
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.92636
PM7_Total_Energy_ev	-2982.54665
PM7_Electronic_Energy_ev	-18522.39091
PM7_Dipole_Debye	2.83521
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.89
PM7_LUMO_Energy_ev	-0.347
PM7_COSMO_Area_square_ang	341.68
PM7_COSMO_Volue_cubic_ang	348.25
PM7_Electron_Affinity_ev	0.347
PM7_Ionization_Energy_ev	10.89
PM7_Energy_Gap_ev	10.543
PM7_Global_Hardness_ev	5.2715
PM7_Global_Softness_ev	0.1896993265673907
PM7_Chemical_Potential_ev	-5.6185
PM7_Electronigativity_ev	5.6185
PM7_Back_Donation_Energy_ev	-1.317875
PM7_Electrophilicity_ev	2.9941707531063266
OPENEYE_Name	tetradecaneperoxoic acid
SMILES	C(=O)(CCCCCCCCCCCCC)OO
Canonical_SMILES	CCCCCCCCCCCCCC(=O)OO
InChI	1/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)17-16/h16H,2-13H2,1H3
InChI_3D	1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)17-16/h16H,2-13H2,1H3
AuxInfo	1/0/N:2,4,6,8,10,12,14,13,11,9,7,5,3,1,15,16,17/rA:45nCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12s13;d1;;s1s16;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;s16;/rC:;-6.5,-11.2583,0;-.5,-.866,0;-6,-10.3923,0;-1,-1.7321,0;-5.5,-9.5263,0;-1.5,-2.5981,0;-5,-8.6603,0;-2,-3.4641,0;-4.5,-7.7942,0;-2.5,-4.3301,0;-4,-6.9282,0;-3,-5.1962,0;-3.5,-6.0622,0;1,0,0;0,1.7321,0;-.5,.866,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-6.75,-11.6913,0;-.933,-.616,0;-.067,-1.116,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-.567,-1.9821,0;-1.433,-1.4821,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-.25,2.1651,0;
Duplicates	ChEBI178077
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178077.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178077.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178077.sdf