CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179791_s0 (95737)

Formula C₁₄H₂₈O₂

MW 228.37

InChIKey AFEHRLAIHHGYEJ-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 43

Rotat_Bonds 12

Unbranched_Chain 5

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 0

XLogP3 0

XLogP 4.95

logP 4.628

PSA 37.3

MR 71.1838

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.95374

PM7_Total_Energy_ev -2690.24021

PM7_Electronic_Energy_ev -17856.03718

PM7_Dipole_Debye 1.90447

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.91

PM7_LUMO_Energy_ev 0.809

PM7_COSMO_Area_square_ang 318.52

PM7_COSMO_Volue_cubic_ang 335.7

PM7_Electron_Affinity_ev -0.809

PM7_Ionization_Energy_ev 10.91

PM7_Energy_Gap_ev 11.719

PM7_Global_Hardness_ev 5.8595

PM7_Global_Softness_ev 0.17066302585544843

PM7_Chemical_Potential_ev -5.0505

PM7_Electronigativity_ev 5.0505

PM7_Back_Donation_Energy_ev -1.464875

PM7_Electrophilicity_ev 2.1765978539124498

OPENEYE_Name (7~{R})-7-ethyldodecanoic acid

SMILES C(=O)(CCCCCC(CC)CCCCC)O

Canonical_SMILES CCCCC[C@H](CCCCCC(=O)O)CC

InChI 1/C14H28O2/c1-3-5-7-10-13(4-2)11-8-6-9-12-14(15)16/h13H,3-12H2,1-2H3,(H,15,16)/f/h15H

InChI_3D 1S/C14H28O2/c1-3-5-7-10-13(4-2)11-8-6-9-12-14(15)16/h13H,3-12H2,1-2H3,(H,15,16)/t13-/m1/s1

AuxInfo 1/1/N:2,3,5,6,8,9,10,11,7,12,13,4,14,1,15,16/E:(15,16)/F:2,3,5,6,8,9,10,11,7,12,13,4,14,1,16,15/rA:44cCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s7;s8;s9;s10;s11;s6s12s13;d1;s1;s2;s2;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;s16;/rC:;-5.5,-9.5263,0;-4.732,-4.1962,0;-.5,-.866,0;-5,-8.6603,0;-3.866,-4.6962,0;-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;-4.482,-3.7631,0;-4.982,-4.6292,0;-5.1651,-3.9462,0;-.933,-.616,0;-.067,-1.116,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-4.116,-5.1292,0;-3.616,-4.2631,0;-1.433,-1.4821,0;-.567,-1.9821,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-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;-.25,1.299,0;

Duplicates ChEBI179791_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179791_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179791_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179791_s0.sdf

Formula	C₁₄H₂₈O₂
MW	228.37
InChIKey	AFEHRLAIHHGYEJ-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	43
Rotat_Bonds	12
Unbranched_Chain	5
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	0
XLogP3	0
XLogP	4.95
logP	4.628
PSA	37.3
MR	71.1838
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.95374
PM7_Total_Energy_ev	-2690.24021
PM7_Electronic_Energy_ev	-17856.03718
PM7_Dipole_Debye	1.90447
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.91
PM7_LUMO_Energy_ev	0.809
PM7_COSMO_Area_square_ang	318.52
PM7_COSMO_Volue_cubic_ang	335.7
PM7_Electron_Affinity_ev	-0.809
PM7_Ionization_Energy_ev	10.91
PM7_Energy_Gap_ev	11.719
PM7_Global_Hardness_ev	5.8595
PM7_Global_Softness_ev	0.17066302585544843
PM7_Chemical_Potential_ev	-5.0505
PM7_Electronigativity_ev	5.0505
PM7_Back_Donation_Energy_ev	-1.464875
PM7_Electrophilicity_ev	2.1765978539124498
OPENEYE_Name	(7~{R})-7-ethyldodecanoic acid
SMILES	C(=O)(CCCCCC(CC)CCCCC)O
Canonical_SMILES	CCCCC[C@H](CCCCCC(=O)O)CC
InChI	1/C14H28O2/c1-3-5-7-10-13(4-2)11-8-6-9-12-14(15)16/h13H,3-12H2,1-2H3,(H,15,16)/f/h15H
InChI_3D	1S/C14H28O2/c1-3-5-7-10-13(4-2)11-8-6-9-12-14(15)16/h13H,3-12H2,1-2H3,(H,15,16)/t13-/m1/s1
AuxInfo	1/1/N:2,3,5,6,8,9,10,11,7,12,13,4,14,1,15,16/E:(15,16)/F:2,3,5,6,8,9,10,11,7,12,13,4,14,1,16,15/rA:44cCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s7;s8;s9;s10;s11;s6s12s13;d1;s1;s2;s2;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;s16;/rC:;-5.5,-9.5263,0;-4.732,-4.1962,0;-.5,-.866,0;-5,-8.6603,0;-3.866,-4.6962,0;-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;-4.482,-3.7631,0;-4.982,-4.6292,0;-5.1651,-3.9462,0;-.933,-.616,0;-.067,-1.116,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-4.116,-5.1292,0;-3.616,-4.2631,0;-1.433,-1.4821,0;-.567,-1.9821,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-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;-.25,1.299,0;
Duplicates	ChEBI179791_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179791_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179791_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179791_s0.sdf