CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179783_s0 (95729)

Formula C₁₄H₂₈O₂

MW 228.37

InChIKey FZUUHEZQCQGYNX-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 11

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 -158.82293

PM7_Total_Energy_ev -2690.34859

PM7_Electronic_Energy_ev -17349.50821

PM7_Dipole_Debye 1.81385

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.916

PM7_LUMO_Energy_ev 0.86

PM7_COSMO_Area_square_ang 325.53

PM7_COSMO_Volue_cubic_ang 336.1

PM7_Electron_Affinity_ev -0.86

PM7_Ionization_Energy_ev 10.916

PM7_Energy_Gap_ev 11.776

PM7_Global_Hardness_ev 5.888

PM7_Global_Softness_ev 0.16983695652173914

PM7_Chemical_Potential_ev -5.028

PM7_Electronigativity_ev 5.028

PM7_Back_Donation_Energy_ev -1.472

PM7_Electrophilicity_ev 2.146805706521739

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

SMILES C(=O)(C(C)CCCCCCCCCCC)O

Canonical_SMILES CCCCCCCCCCC[C@H](C(=O)O)C

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

InChI_3D 1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-12-13(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;s4;s5;s6;s7;s8;s9;s10;s11;s12;s1s3s13;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:;-10.0263,4.634,0;.366,-1.366,0;-9.1603,4.134,0;-8.2942,3.634,0;-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;-9.7763,5.067,0;-10.2763,4.201,0;-10.4593,4.884,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-9.4103,3.701,0;-8.9103,4.567,0;-8.5442,3.201,0;-8.0442,4.067,0;-7.6782,2.701,0;-7.1782,3.567,0;-6.3122,3.067,0;-6.8122,2.201,0;-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 ChEBI179783_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179783_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179783_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179783_s0.sdf

Formula	C₁₄H₂₈O₂
MW	228.37
InChIKey	FZUUHEZQCQGYNX-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	11
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	-158.82293
PM7_Total_Energy_ev	-2690.34859
PM7_Electronic_Energy_ev	-17349.50821
PM7_Dipole_Debye	1.81385
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.916
PM7_LUMO_Energy_ev	0.86
PM7_COSMO_Area_square_ang	325.53
PM7_COSMO_Volue_cubic_ang	336.1
PM7_Electron_Affinity_ev	-0.86
PM7_Ionization_Energy_ev	10.916
PM7_Energy_Gap_ev	11.776
PM7_Global_Hardness_ev	5.888
PM7_Global_Softness_ev	0.16983695652173914
PM7_Chemical_Potential_ev	-5.028
PM7_Electronigativity_ev	5.028
PM7_Back_Donation_Energy_ev	-1.472
PM7_Electrophilicity_ev	2.146805706521739
OPENEYE_Name	(2~{R})-2-methyltridecanoic acid
SMILES	C(=O)(C(C)CCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCC[C@H](C(=O)O)C
InChI	1/C14H28O2/c1-3-4-5-6-7-8-9-10-11-12-13(2)14(15)16/h13H,3-12H2,1-2H3,(H,15,16)/f/h15H
InChI_3D	1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-12-13(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;s4;s5;s6;s7;s8;s9;s10;s11;s12;s1s3s13;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:;-10.0263,4.634,0;.366,-1.366,0;-9.1603,4.134,0;-8.2942,3.634,0;-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;-9.7763,5.067,0;-10.2763,4.201,0;-10.4593,4.884,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-9.4103,3.701,0;-8.9103,4.567,0;-8.5442,3.201,0;-8.0442,4.067,0;-7.6782,2.701,0;-7.1782,3.567,0;-6.3122,3.067,0;-6.8122,2.201,0;-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	ChEBI179783_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179783_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179783_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179783_s0.sdf