CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179778_s0 (95724)

Formula C₁₄H₂₈O₂

MW 228.37

InChIKey QFIWFUDXERFOIY-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 10

Unbranched_Chain 3

Chiral_Centers 2

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 4.64

logP 4.3398

PSA 37.3

MR 71.1838

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.22617

PM7_Total_Energy_ev -2690.15785

PM7_Electronic_Energy_ev -19659.59407

PM7_Dipole_Debye 1.962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.786

PM7_LUMO_Energy_ev 0.899

PM7_COSMO_Area_square_ang 288.61

PM7_COSMO_Volue_cubic_ang 343.79

PM7_Electron_Affinity_ev -0.899

PM7_Ionization_Energy_ev 10.786

PM7_Energy_Gap_ev 11.685

PM7_Global_Hardness_ev 5.8425

PM7_Global_Softness_ev 0.17115960633290545

PM7_Chemical_Potential_ev -4.9435

PM7_Electronigativity_ev 4.9435

PM7_Back_Donation_Energy_ev -1.460625

PM7_Electrophilicity_ev 2.0914156824989303

OPENEYE_Name (2~{R},6~{R})-2,6,10-trimethylundecanoic acid

SMILES C(=O)(C(C)CCCC(C)CCCC(C)C)O

Canonical_SMILES C[C@H](CCCC(C)C)CCC[C@H](C(=O)O)C

InChI 1/C14H28O2/c1-11(2)7-5-8-12(3)9-6-10-13(4)14(15)16/h11-13H,5-10H2,1-4H3,(H,15,16)/f/h15H

InChI_3D 1S/C14H28O2/c1-11(2)7-5-8-12(3)9-6-10-13(4)14(15)16/h11-13H,5-10H2,1-4H3,(H,15,16)/t12-,13-/m1/s1

AuxInfo 1/1/N:3,4,5,2,7,6,10,11,9,8,13,14,12,1,15,16/E:(1,2)(15,16)/F:3,4,5,2,7,6,10,11,9,8,13,14,12,1,16,15/E:(1,2)/rA:44cCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s7;s7;s1s2s8;s3s4s10;s5s9s11;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s16;/rC:;.366,-1.366,0;-6.9282,4,0;-8.2942,3.634,0;-3.4641,2,0;-2.2321,.134,0;-5.6962,2.134,0;-1.366,-.366,0;-3.0981,.634,0;-6.5622,2.634,0;-4.8301,1.634,0;-.5,-.866,0;-7.4282,3.134,0;-3.9641,1.134,0;1,0,0;-.5,.866,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-7.3612,4.25,0;-6.4952,3.75,0;-6.6782,4.433,0;-8.5442,3.201,0;-8.0442,4.067,0;-8.7272,3.884,0;-3.8971,2.25,0;-3.0311,1.75,0;-3.2141,2.433,0;-1.9821,.567,0;-2.4821,-.299,0;-5.4462,2.567,0;-5.9462,1.701,0;-1.116,.067,0;-1.616,-.799,0;-3.3481,.201,0;-2.8481,1.067,0;-6.8122,2.201,0;-6.3122,3.067,0;-4.5801,2.067,0;-5.0801,1.201,0;-.75,-1.299,0;-7.6782,2.701,0;-4.2141,.701,0;-.25,1.299,0;

Duplicates ChEBI179778_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179778_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179778_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179778_s0.sdf

Formula	C₁₄H₂₈O₂
MW	228.37
InChIKey	QFIWFUDXERFOIY-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	10
Unbranched_Chain	3
Chiral_Centers	2
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	4.64
logP	4.3398
PSA	37.3
MR	71.1838
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.22617
PM7_Total_Energy_ev	-2690.15785
PM7_Electronic_Energy_ev	-19659.59407
PM7_Dipole_Debye	1.962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.786
PM7_LUMO_Energy_ev	0.899
PM7_COSMO_Area_square_ang	288.61
PM7_COSMO_Volue_cubic_ang	343.79
PM7_Electron_Affinity_ev	-0.899
PM7_Ionization_Energy_ev	10.786
PM7_Energy_Gap_ev	11.685
PM7_Global_Hardness_ev	5.8425
PM7_Global_Softness_ev	0.17115960633290545
PM7_Chemical_Potential_ev	-4.9435
PM7_Electronigativity_ev	4.9435
PM7_Back_Donation_Energy_ev	-1.460625
PM7_Electrophilicity_ev	2.0914156824989303
OPENEYE_Name	(2~{R},6~{R})-2,6,10-trimethylundecanoic acid
SMILES	C(=O)(C(C)CCCC(C)CCCC(C)C)O
Canonical_SMILES	C[C@H](CCCC(C)C)CCC[C@H](C(=O)O)C
InChI	1/C14H28O2/c1-11(2)7-5-8-12(3)9-6-10-13(4)14(15)16/h11-13H,5-10H2,1-4H3,(H,15,16)/f/h15H
InChI_3D	1S/C14H28O2/c1-11(2)7-5-8-12(3)9-6-10-13(4)14(15)16/h11-13H,5-10H2,1-4H3,(H,15,16)/t12-,13-/m1/s1
AuxInfo	1/1/N:3,4,5,2,7,6,10,11,9,8,13,14,12,1,15,16/E:(1,2)(15,16)/F:3,4,5,2,7,6,10,11,9,8,13,14,12,1,16,15/E:(1,2)/rA:44cCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s7;s7;s1s2s8;s3s4s10;s5s9s11;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s16;/rC:;.366,-1.366,0;-6.9282,4,0;-8.2942,3.634,0;-3.4641,2,0;-2.2321,.134,0;-5.6962,2.134,0;-1.366,-.366,0;-3.0981,.634,0;-6.5622,2.634,0;-4.8301,1.634,0;-.5,-.866,0;-7.4282,3.134,0;-3.9641,1.134,0;1,0,0;-.5,.866,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-7.3612,4.25,0;-6.4952,3.75,0;-6.6782,4.433,0;-8.5442,3.201,0;-8.0442,4.067,0;-8.7272,3.884,0;-3.8971,2.25,0;-3.0311,1.75,0;-3.2141,2.433,0;-1.9821,.567,0;-2.4821,-.299,0;-5.4462,2.567,0;-5.9462,1.701,0;-1.116,.067,0;-1.616,-.799,0;-3.3481,.201,0;-2.8481,1.067,0;-6.8122,2.201,0;-6.3122,3.067,0;-4.5801,2.067,0;-5.0801,1.201,0;-.75,-1.299,0;-7.6782,2.701,0;-4.2141,.701,0;-.25,1.299,0;
Duplicates	ChEBI179778_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179778_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179778_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179778_s0.sdf