CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179789_s0 (95735)

Formula C₁₄H₂₈O₂

MW 228.37

InChIKey SDKATVAEMVYSAB-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 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 5.12

logP 4.628

PSA 37.3

MR 71.1838

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.85333

PM7_Total_Energy_ev -2690.33987

PM7_Electronic_Energy_ev -17629.24602

PM7_Dipole_Debye 1.88803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.875

PM7_LUMO_Energy_ev 0.904

PM7_COSMO_Area_square_ang 322.49

PM7_COSMO_Volue_cubic_ang 336.4

PM7_Electron_Affinity_ev -0.904

PM7_Ionization_Energy_ev 10.875

PM7_Energy_Gap_ev 11.779

PM7_Global_Hardness_ev 5.8895

PM7_Global_Softness_ev 0.16979370065370575

PM7_Chemical_Potential_ev -4.9855

PM7_Electronigativity_ev 4.9855

PM7_Back_Donation_Energy_ev -1.472375

PM7_Electrophilicity_ev 2.1101290644367094

OPENEYE_Name (2~{R})-2-ethyldodecanoic acid

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

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

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

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

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,1,15,16/E:(15,16)/F:2,3,4,5,6,7,8,9,10,11,12,13,14,1,16,15/rA:44cCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s6;s7;s8;s9;s10;s11;s12;s1s5s13;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:;-9.1603,4.134,0;1.2321,-1.866,0;-8.2942,3.634,0;.366,-1.366,0;-7.4282,3.134,0;-6.5622,2.634,0;-5.6962,2.134,0;-4.8301,1.634,0;-3.9641,1.134,0;-3.0981,.634,0;-2.2321,.134,0;-1.366,-.366,0;-.5,-.866,0;1,0,0;-.5,.866,0;-8.9103,4.567,0;-9.4103,3.701,0;-9.5933,4.384,0;.9821,-2.299,0;1.4821,-1.433,0;1.6651,-2.116,0;-8.5442,3.201,0;-8.0442,4.067,0;.116,-1.799,0;.616,-.933,0;-7.6782,2.701,0;-7.1782,3.567,0;-6.8122,2.201,0;-6.3122,3.067,0;-5.4462,2.567,0;-5.9462,1.701,0;-4.5801,2.067,0;-5.0801,1.201,0;-3.7141,1.567,0;-4.2141,.701,0;-2.8481,1.067,0;-3.3481,.201,0;-1.9821,.567,0;-2.4821,-.299,0;-1.116,.067,0;-1.616,-.799,0;-.75,-1.299,0;-.25,1.299,0;

Duplicates ChEBI179789_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179789_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179789_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179789_s0.sdf

Formula	C₁₄H₂₈O₂
MW	228.37
InChIKey	SDKATVAEMVYSAB-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	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	5.12
logP	4.628
PSA	37.3
MR	71.1838
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.85333
PM7_Total_Energy_ev	-2690.33987
PM7_Electronic_Energy_ev	-17629.24602
PM7_Dipole_Debye	1.88803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.875
PM7_LUMO_Energy_ev	0.904
PM7_COSMO_Area_square_ang	322.49
PM7_COSMO_Volue_cubic_ang	336.4
PM7_Electron_Affinity_ev	-0.904
PM7_Ionization_Energy_ev	10.875
PM7_Energy_Gap_ev	11.779
PM7_Global_Hardness_ev	5.8895
PM7_Global_Softness_ev	0.16979370065370575
PM7_Chemical_Potential_ev	-4.9855
PM7_Electronigativity_ev	4.9855
PM7_Back_Donation_Energy_ev	-1.472375
PM7_Electrophilicity_ev	2.1101290644367094
OPENEYE_Name	(2~{R})-2-ethyldodecanoic acid
SMILES	C(=O)(C(CC)CCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCC[C@H](C(=O)O)CC
InChI	1/C14H28O2/c1-3-5-6-7-8-9-10-11-12-13(4-2)14(15)16/h13H,3-12H2,1-2H3,(H,15,16)/f/h15H
InChI_3D	1S/C14H28O2/c1-3-5-6-7-8-9-10-11-12-13(4-2)14(15)16/h13H,3-12H2,1-2H3,(H,15,16)/t13-/m1/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,1,15,16/E:(15,16)/F:2,3,4,5,6,7,8,9,10,11,12,13,14,1,16,15/rA:44cCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s6;s7;s8;s9;s10;s11;s12;s1s5s13;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:;-9.1603,4.134,0;1.2321,-1.866,0;-8.2942,3.634,0;.366,-1.366,0;-7.4282,3.134,0;-6.5622,2.634,0;-5.6962,2.134,0;-4.8301,1.634,0;-3.9641,1.134,0;-3.0981,.634,0;-2.2321,.134,0;-1.366,-.366,0;-.5,-.866,0;1,0,0;-.5,.866,0;-8.9103,4.567,0;-9.4103,3.701,0;-9.5933,4.384,0;.9821,-2.299,0;1.4821,-1.433,0;1.6651,-2.116,0;-8.5442,3.201,0;-8.0442,4.067,0;.116,-1.799,0;.616,-.933,0;-7.6782,2.701,0;-7.1782,3.567,0;-6.8122,2.201,0;-6.3122,3.067,0;-5.4462,2.567,0;-5.9462,1.701,0;-4.5801,2.067,0;-5.0801,1.201,0;-3.7141,1.567,0;-4.2141,.701,0;-2.8481,1.067,0;-3.3481,.201,0;-1.9821,.567,0;-2.4821,-.299,0;-1.116,.067,0;-1.616,-.799,0;-.75,-1.299,0;-.25,1.299,0;
Duplicates	ChEBI179789_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179789_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179789_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179789_s0.sdf