CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179782_s0 (95728)

Formula C₁₄H₂₈O₂

MW 228.37

InChIKey NLVPGERPIDEVFU-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 11

Unbranched_Chain 6

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 4.88

logP 4.4839

PSA 37.3

MR 71.1838

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.44776

PM7_Total_Energy_ev -2690.30273

PM7_Electronic_Energy_ev -18173.3848

PM7_Dipole_Debye 1.78777

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.903

PM7_LUMO_Energy_ev 0.861

PM7_COSMO_Area_square_ang 318.82

PM7_COSMO_Volue_cubic_ang 336.78

PM7_Electron_Affinity_ev -0.861

PM7_Ionization_Energy_ev 10.903

PM7_Energy_Gap_ev 11.764

PM7_Global_Hardness_ev 5.882

PM7_Global_Softness_ev 0.17001020061203673

PM7_Chemical_Potential_ev -5.021

PM7_Electronigativity_ev 5.021

PM7_Back_Donation_Energy_ev -1.4705

PM7_Electrophilicity_ev 2.1430160659639577

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

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

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

InChI 1/C14H28O2/c1-4-5-6-7-9-12(2)10-8-11-13(3)14(15)16/h12-13H,4-11H2,1-3H3,(H,15,16)/f/h15H

InChI_3D 1S/C14H28O2/c1-4-5-6-7-9-12(2)10-8-11-13(3)14(15)16/h12-13H,4-11H2,1-3H3,(H,15,16)/t12-,13-/m1/s1

AuxInfo 1/1/N:2,4,3,5,6,7,8,9,11,12,10,14,13,1,15,16/E:(15,16)/F:2,4,3,5,6,7,8,9,11,12,10,14,13,1,16,15/rA:44cCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s7;;s9;s8;s9;s1s3s10;s4s11s12;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;/rC:;8.1603,-5.866,0;-1.366,-.366,0;2.4641,-3.7321,0;7.2942,-5.366,0;6.4282,-4.866,0;5.5622,-4.366,0;4.6962,-3.866,0;1.2321,-1.866,0;.366,-1.366,0;3.8301,-3.366,0;2.0981,-2.366,0;-.5,-.866,0;2.9641,-2.866,0;1,0,0;-.5,.866,0;8.4103,-5.433,0;7.9103,-6.299,0;8.5933,-6.116,0;-1.116,.067,0;-1.799,-.116,0;-1.616,-.799,0;2.0311,-3.4821,0;2.8971,-3.9821,0;2.2141,-4.1651,0;7.0442,-5.799,0;7.5442,-4.933,0;6.1782,-5.299,0;6.6782,-4.433,0;5.3122,-4.799,0;5.8122,-3.933,0;4.9462,-3.433,0;4.4462,-4.299,0;.9821,-2.299,0;1.4821,-1.433,0;.616,-.933,0;.116,-1.799,0;4.0801,-2.933,0;3.5801,-3.799,0;1.8481,-2.799,0;2.3481,-1.933,0;-.75,-1.299,0;3.2141,-2.433,0;-.25,1.299,0;

Duplicates ChEBI179782_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179782_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179782_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179782_s0.sdf

Formula	C₁₄H₂₈O₂
MW	228.37
InChIKey	NLVPGERPIDEVFU-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	11
Unbranched_Chain	6
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	4.88
logP	4.4839
PSA	37.3
MR	71.1838
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.44776
PM7_Total_Energy_ev	-2690.30273
PM7_Electronic_Energy_ev	-18173.3848
PM7_Dipole_Debye	1.78777
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.903
PM7_LUMO_Energy_ev	0.861
PM7_COSMO_Area_square_ang	318.82
PM7_COSMO_Volue_cubic_ang	336.78
PM7_Electron_Affinity_ev	-0.861
PM7_Ionization_Energy_ev	10.903
PM7_Energy_Gap_ev	11.764
PM7_Global_Hardness_ev	5.882
PM7_Global_Softness_ev	0.17001020061203673
PM7_Chemical_Potential_ev	-5.021
PM7_Electronigativity_ev	5.021
PM7_Back_Donation_Energy_ev	-1.4705
PM7_Electrophilicity_ev	2.1430160659639577
OPENEYE_Name	(2~{R},6~{R})-2,6-dimethyldodecanoic acid
SMILES	C(=O)(C(C)CCCC(C)CCCCCC)O
Canonical_SMILES	CCCCCC[C@H](CCC[C@H](C(=O)O)C)C
InChI	1/C14H28O2/c1-4-5-6-7-9-12(2)10-8-11-13(3)14(15)16/h12-13H,4-11H2,1-3H3,(H,15,16)/f/h15H
InChI_3D	1S/C14H28O2/c1-4-5-6-7-9-12(2)10-8-11-13(3)14(15)16/h12-13H,4-11H2,1-3H3,(H,15,16)/t12-,13-/m1/s1
AuxInfo	1/1/N:2,4,3,5,6,7,8,9,11,12,10,14,13,1,15,16/E:(15,16)/F:2,4,3,5,6,7,8,9,11,12,10,14,13,1,16,15/rA:44cCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s7;;s9;s8;s9;s1s3s10;s4s11s12;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;/rC:;8.1603,-5.866,0;-1.366,-.366,0;2.4641,-3.7321,0;7.2942,-5.366,0;6.4282,-4.866,0;5.5622,-4.366,0;4.6962,-3.866,0;1.2321,-1.866,0;.366,-1.366,0;3.8301,-3.366,0;2.0981,-2.366,0;-.5,-.866,0;2.9641,-2.866,0;1,0,0;-.5,.866,0;8.4103,-5.433,0;7.9103,-6.299,0;8.5933,-6.116,0;-1.116,.067,0;-1.799,-.116,0;-1.616,-.799,0;2.0311,-3.4821,0;2.8971,-3.9821,0;2.2141,-4.1651,0;7.0442,-5.799,0;7.5442,-4.933,0;6.1782,-5.299,0;6.6782,-4.433,0;5.3122,-4.799,0;5.8122,-3.933,0;4.9462,-3.433,0;4.4462,-4.299,0;.9821,-2.299,0;1.4821,-1.433,0;.616,-.933,0;.116,-1.799,0;4.0801,-2.933,0;3.5801,-3.799,0;1.8481,-2.799,0;2.3481,-1.933,0;-.75,-1.299,0;3.2141,-2.433,0;-.25,1.299,0;
Duplicates	ChEBI179782_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179782_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179782_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179782_s0.sdf