CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179733_s0 (95676)

Formula C₁₆H₃₂O₂

MW 256.43

InChIKey GZYWCKOFFXOPCO-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 49

Rotat_Bonds 13

Unbranched_Chain 8

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 1

XLogP3 0

XLogP 5.87

logP 5.2641

PSA 37.3

MR 80.7978

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.61471

PM7_Total_Energy_ev -2990.0639

PM7_Electronic_Energy_ev -23392.72326

PM7_Dipole_Debye 1.74966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.691

PM7_LUMO_Energy_ev 0.879

PM7_COSMO_Area_square_ang 318.71

PM7_COSMO_Volue_cubic_ang 386.25

PM7_Electron_Affinity_ev -0.879

PM7_Ionization_Energy_ev 10.691

PM7_Energy_Gap_ev 11.57

PM7_Global_Hardness_ev 5.785

PM7_Global_Softness_ev 0.17286084701815038

PM7_Chemical_Potential_ev -4.906

PM7_Electronigativity_ev 4.906

PM7_Back_Donation_Energy_ev -1.44625

PM7_Electrophilicity_ev 2.0802796888504753

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

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

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

InChI 1/C16H32O2/c1-4-5-6-7-8-9-11-14(2)12-10-13-15(3)16(17)18/h14-15H,4-13H2,1-3H3,(H,17,18)/f/h17H

InChI_3D 1S/C16H32O2/c1-4-5-6-7-8-9-11-14(2)12-10-13-15(3)16(17)18/h14-15H,4-13H2,1-3H3,(H,17,18)/t14-,15-/m1/s1

AuxInfo 1/1/N:2,4,3,5,6,7,8,9,10,11,13,14,12,16,15,1,17,18/E:(17,18)/F:2,4,3,5,6,7,8,9,10,11,13,14,12,16,15,1,18,17/rA:50cCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s7;s8;s9;;s11;s10;s11;s1s3s12;s4s13s14;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;s13;s14;s14;s15;s16;s18;/rC:;9.8923,-6.866,0;-1.366,-.366,0;2.4641,-3.7321,0;9.0263,-6.366,0;8.1603,-5.866,0;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;10.1423,-6.433,0;9.6423,-7.299,0;10.3253,-7.116,0;-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;8.7763,-6.799,0;9.2763,-5.933,0;7.9103,-6.299,0;8.4103,-5.433,0;7.0442,-5.799,0;7.5442,-4.933,0;6.1782,-5.299,0;6.6782,-4.433,0;5.8122,-3.933,0;5.3122,-4.799,0;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 ChEBI179733_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179733_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179733_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179733_s0.sdf

Formula	C₁₆H₃₂O₂
MW	256.43
InChIKey	GZYWCKOFFXOPCO-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	49
Rotat_Bonds	13
Unbranched_Chain	8
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	1
XLogP3	0
XLogP	5.87
logP	5.2641
PSA	37.3
MR	80.7978
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.61471
PM7_Total_Energy_ev	-2990.0639
PM7_Electronic_Energy_ev	-23392.72326
PM7_Dipole_Debye	1.74966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.691
PM7_LUMO_Energy_ev	0.879
PM7_COSMO_Area_square_ang	318.71
PM7_COSMO_Volue_cubic_ang	386.25
PM7_Electron_Affinity_ev	-0.879
PM7_Ionization_Energy_ev	10.691
PM7_Energy_Gap_ev	11.57
PM7_Global_Hardness_ev	5.785
PM7_Global_Softness_ev	0.17286084701815038
PM7_Chemical_Potential_ev	-4.906
PM7_Electronigativity_ev	4.906
PM7_Back_Donation_Energy_ev	-1.44625
PM7_Electrophilicity_ev	2.0802796888504753
OPENEYE_Name	(2~{R},6~{R})-2,6-dimethyltetradecanoic acid
SMILES	C(=O)(C(C)CCCC(C)CCCCCCCC)O
Canonical_SMILES	CCCCCCCC[C@H](CCC[C@H](C(=O)O)C)C
InChI	1/C16H32O2/c1-4-5-6-7-8-9-11-14(2)12-10-13-15(3)16(17)18/h14-15H,4-13H2,1-3H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H32O2/c1-4-5-6-7-8-9-11-14(2)12-10-13-15(3)16(17)18/h14-15H,4-13H2,1-3H3,(H,17,18)/t14-,15-/m1/s1
AuxInfo	1/1/N:2,4,3,5,6,7,8,9,10,11,13,14,12,16,15,1,17,18/E:(17,18)/F:2,4,3,5,6,7,8,9,10,11,13,14,12,16,15,1,18,17/rA:50cCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s7;s8;s9;;s11;s10;s11;s1s3s12;s4s13s14;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;s13;s14;s14;s15;s16;s18;/rC:;9.8923,-6.866,0;-1.366,-.366,0;2.4641,-3.7321,0;9.0263,-6.366,0;8.1603,-5.866,0;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;10.1423,-6.433,0;9.6423,-7.299,0;10.3253,-7.116,0;-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;8.7763,-6.799,0;9.2763,-5.933,0;7.9103,-6.299,0;8.4103,-5.433,0;7.0442,-5.799,0;7.5442,-4.933,0;6.1782,-5.299,0;6.6782,-4.433,0;5.8122,-3.933,0;5.3122,-4.799,0;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	ChEBI179733_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179733_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179733_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179733_s0.sdf