CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179829_s0 (95758)

Formula C₁₆H₃₀O₂

MW 254.41

InChIKey NPIJNQJBRSVMRD-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 47

Rotat_Bonds 12

Unbranched_Chain 10

Chiral_Centers 1

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 5.43

logP 5.1842

PSA 37.3

MR 80.3238

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.04785

PM7_Total_Energy_ev -2962.59148

PM7_Electronic_Energy_ev -20437.4051

PM7_Dipole_Debye 2.78731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.148

PM7_LUMO_Energy_ev -0.132

PM7_COSMO_Area_square_ang 353.34

PM7_COSMO_Volue_cubic_ang 373.64

PM7_Electron_Affinity_ev 0.132

PM7_Ionization_Energy_ev 10.148

PM7_Energy_Gap_ev 10.016

PM7_Global_Hardness_ev 5.008

PM7_Global_Softness_ev 0.19968051118210864

PM7_Chemical_Potential_ev -5.14

PM7_Electronigativity_ev 5.14

PM7_Back_Donation_Energy_ev -1.252

PM7_Electrophilicity_ev 2.6377396166134184

OPENEYE_Name (~{E},4~{R})-2,4-dimethyltetradec-2-enoic acid

SMILES C(=C(C(=O)O)C)C(C)CCCCCCCCCC

Canonical_SMILES CCCCCCCCCC[C@H](/C=C(/C(=O)O)C)C

InChI 1/C16H30O2/c1-4-5-6-7-8-9-10-11-12-14(2)13-15(3)16(17)18/h13-14H,4-12H2,1-3H3,(H,17,18)/f/h17H

InChI_3D 1S/C16H30O2/c1-4-5-6-7-8-9-10-11-12-14(2)13-15(3)16(17)18/h13-14H,4-12H2,1-3H3,(H,17,18)/b15-13+/t14-/m1/s1

AuxInfo 1/1/N:5,6,4,7,8,9,10,11,12,13,14,15,1,16,2,3,17,18/E:(17,18)/F:5,6,4,7,8,9,10,11,12,13,14,15,1,16,2,3,18,17/rA:48cCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s2;s2;;;s5;s7;s8;s9;s10;s11;s12;s13;s14;s1s6s15;d3;s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;/rC:;-.5,-.866,0;0,-1.7321,0;-1.5,-.866,0;-5.5,9.5263,0;.366,1.366,0;-5,8.6603,0;-4.5,7.7942,0;-4,6.9282,0;-3.5,6.0622,0;-3,5.1962,0;-2.5,4.3301,0;-2,3.4641,0;-1.5,2.5981,0;-1,1.7321,0;-.5,.866,0;-.5,-2.5981,0;1,-1.7321,0;.5,0,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-5.933,9.2763,0;-5.067,9.7763,0;-5.75,9.9593,0;.116,1.799,0;.799,1.616,0;.616,.933,0;-5.433,8.4103,0;-4.567,8.9103,0;-4.933,7.5442,0;-4.067,8.0442,0;-4.433,6.6782,0;-3.567,7.1782,0;-3.933,5.8122,0;-3.067,6.3122,0;-3.433,4.9462,0;-2.567,5.4462,0;-2.067,4.5801,0;-2.933,4.0801,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.067,2.8481,0;-1.933,2.3481,0;-.567,1.9821,0;-1.433,1.4821,0;-.933,.616,0;1.25,-2.1651,0;

Duplicates ChEBI179829_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179829_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179829_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179829_s0.sdf

Formula	C₁₆H₃₀O₂
MW	254.41
InChIKey	NPIJNQJBRSVMRD-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	47
Rotat_Bonds	12
Unbranched_Chain	10
Chiral_Centers	1
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	5.43
logP	5.1842
PSA	37.3
MR	80.3238
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.04785
PM7_Total_Energy_ev	-2962.59148
PM7_Electronic_Energy_ev	-20437.4051
PM7_Dipole_Debye	2.78731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.148
PM7_LUMO_Energy_ev	-0.132
PM7_COSMO_Area_square_ang	353.34
PM7_COSMO_Volue_cubic_ang	373.64
PM7_Electron_Affinity_ev	0.132
PM7_Ionization_Energy_ev	10.148
PM7_Energy_Gap_ev	10.016
PM7_Global_Hardness_ev	5.008
PM7_Global_Softness_ev	0.19968051118210864
PM7_Chemical_Potential_ev	-5.14
PM7_Electronigativity_ev	5.14
PM7_Back_Donation_Energy_ev	-1.252
PM7_Electrophilicity_ev	2.6377396166134184
OPENEYE_Name	(~{E},4~{R})-2,4-dimethyltetradec-2-enoic acid
SMILES	C(=C(C(=O)O)C)C(C)CCCCCCCCCC
Canonical_SMILES	CCCCCCCCCC[C@H](/C=C(/C(=O)O)C)C
InChI	1/C16H30O2/c1-4-5-6-7-8-9-10-11-12-14(2)13-15(3)16(17)18/h13-14H,4-12H2,1-3H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H30O2/c1-4-5-6-7-8-9-10-11-12-14(2)13-15(3)16(17)18/h13-14H,4-12H2,1-3H3,(H,17,18)/b15-13+/t14-/m1/s1
AuxInfo	1/1/N:5,6,4,7,8,9,10,11,12,13,14,15,1,16,2,3,17,18/E:(17,18)/F:5,6,4,7,8,9,10,11,12,13,14,15,1,16,2,3,18,17/rA:48cCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s2;s2;;;s5;s7;s8;s9;s10;s11;s12;s13;s14;s1s6s15;d3;s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;/rC:;-.5,-.866,0;0,-1.7321,0;-1.5,-.866,0;-5.5,9.5263,0;.366,1.366,0;-5,8.6603,0;-4.5,7.7942,0;-4,6.9282,0;-3.5,6.0622,0;-3,5.1962,0;-2.5,4.3301,0;-2,3.4641,0;-1.5,2.5981,0;-1,1.7321,0;-.5,.866,0;-.5,-2.5981,0;1,-1.7321,0;.5,0,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-5.933,9.2763,0;-5.067,9.7763,0;-5.75,9.9593,0;.116,1.799,0;.799,1.616,0;.616,.933,0;-5.433,8.4103,0;-4.567,8.9103,0;-4.933,7.5442,0;-4.067,8.0442,0;-4.433,6.6782,0;-3.567,7.1782,0;-3.933,5.8122,0;-3.067,6.3122,0;-3.433,4.9462,0;-2.567,5.4462,0;-2.067,4.5801,0;-2.933,4.0801,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.067,2.8481,0;-1.933,2.3481,0;-.567,1.9821,0;-1.433,1.4821,0;-.933,.616,0;1.25,-2.1651,0;
Duplicates	ChEBI179829_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179829_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179829_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179829_s0.sdf