CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179732_s0 (95675)

Formula C₁₆H₃₂O₂

MW 256.43

InChIKey HLHAXDABLHWXIR-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 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 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 -168.02497

PM7_Total_Energy_ev -2990.19449

PM7_Electronic_Energy_ev -21513.97596

PM7_Dipole_Debye 1.79367

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.808

PM7_LUMO_Energy_ev 0.869

PM7_COSMO_Area_square_ang 356.04

PM7_COSMO_Volue_cubic_ang 381.93

PM7_Electron_Affinity_ev -0.869

PM7_Ionization_Energy_ev 10.808

PM7_Energy_Gap_ev 11.677

PM7_Global_Hardness_ev 5.8385

PM7_Global_Softness_ev 0.1712768690588336

PM7_Chemical_Potential_ev -4.9695

PM7_Electronigativity_ev 4.9695

PM7_Back_Donation_Energy_ev -1.459625

PM7_Electrophilicity_ev 2.1149208058576687

OPENEYE_Name (2~{R},8~{R})-2,8-dimethyltetradecanoic acid

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

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

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

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

AuxInfo 1/1/N:2,4,3,5,6,7,8,10,11,9,13,14,12,16,15,1,17,18/E:(17,18)/F:2,4,3,5,6,7,8,10,11,9,13,14,12,16,15,1,18,17/rA:50cCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;;s8;s7;s8;s9;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:;-7.5981,-7.1603,0;.366,-1.366,0;-3.7321,-2.4641,0;-7.0981,-6.2942,0;-6.5981,-5.4282,0;-6.0981,-4.5622,0;-3.0981,.634,0;-2.2321,.134,0;-5.5981,-3.6962,0;-3.5981,-.2321,0;-1.366,-.366,0;-5.0981,-2.8301,0;-4.0981,-1.0981,0;-.5,-.866,0;-4.5981,-1.9641,0;1,0,0;-.5,.866,0;-7.1651,-7.4103,0;-8.0311,-6.9103,0;-7.8481,-7.5933,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-3.4821,-2.0311,0;-3.299,-2.7141,0;-3.9821,-2.8971,0;-7.5311,-6.0442,0;-6.6651,-6.5442,0;-7.0311,-5.1782,0;-6.1651,-5.6782,0;-6.5311,-4.3122,0;-5.6651,-4.8122,0;-3.5311,.884,0;-2.8481,1.067,0;-1.9821,.567,0;-2.4821,-.299,0;-6.0311,-3.4462,0;-5.1651,-3.9462,0;-3.1651,-.4821,0;-4.0311,.0179,0;-1.116,.067,0;-1.616,-.799,0;-5.5311,-2.5801,0;-4.6651,-3.0801,0;-3.6651,-1.3481,0;-4.5311,-.8481,0;-.75,-1.299,0;-5.0311,-1.7141,0;-.25,1.299,0;

Duplicates ChEBI179732_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179732_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179732_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179732_s0.sdf

Formula	C₁₆H₃₂O₂
MW	256.43
InChIKey	HLHAXDABLHWXIR-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	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	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	-168.02497
PM7_Total_Energy_ev	-2990.19449
PM7_Electronic_Energy_ev	-21513.97596
PM7_Dipole_Debye	1.79367
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.808
PM7_LUMO_Energy_ev	0.869
PM7_COSMO_Area_square_ang	356.04
PM7_COSMO_Volue_cubic_ang	381.93
PM7_Electron_Affinity_ev	-0.869
PM7_Ionization_Energy_ev	10.808
PM7_Energy_Gap_ev	11.677
PM7_Global_Hardness_ev	5.8385
PM7_Global_Softness_ev	0.1712768690588336
PM7_Chemical_Potential_ev	-4.9695
PM7_Electronigativity_ev	4.9695
PM7_Back_Donation_Energy_ev	-1.459625
PM7_Electrophilicity_ev	2.1149208058576687
OPENEYE_Name	(2~{R},8~{R})-2,8-dimethyltetradecanoic acid
SMILES	C(=O)(C(C)CCCCCC(C)CCCCCC)O
Canonical_SMILES	CCCCCC[C@H](CCCCC[C@H](C(=O)O)C)C
InChI	1/C16H32O2/c1-4-5-6-8-11-14(2)12-9-7-10-13-15(3)16(17)18/h14-15H,4-13H2,1-3H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H32O2/c1-4-5-6-8-11-14(2)12-9-7-10-13-15(3)16(17)18/h14-15H,4-13H2,1-3H3,(H,17,18)/t14-,15-/m1/s1
AuxInfo	1/1/N:2,4,3,5,6,7,8,10,11,9,13,14,12,16,15,1,17,18/E:(17,18)/F:2,4,3,5,6,7,8,10,11,9,13,14,12,16,15,1,18,17/rA:50cCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;;s8;s7;s8;s9;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:;-7.5981,-7.1603,0;.366,-1.366,0;-3.7321,-2.4641,0;-7.0981,-6.2942,0;-6.5981,-5.4282,0;-6.0981,-4.5622,0;-3.0981,.634,0;-2.2321,.134,0;-5.5981,-3.6962,0;-3.5981,-.2321,0;-1.366,-.366,0;-5.0981,-2.8301,0;-4.0981,-1.0981,0;-.5,-.866,0;-4.5981,-1.9641,0;1,0,0;-.5,.866,0;-7.1651,-7.4103,0;-8.0311,-6.9103,0;-7.8481,-7.5933,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-3.4821,-2.0311,0;-3.299,-2.7141,0;-3.9821,-2.8971,0;-7.5311,-6.0442,0;-6.6651,-6.5442,0;-7.0311,-5.1782,0;-6.1651,-5.6782,0;-6.5311,-4.3122,0;-5.6651,-4.8122,0;-3.5311,.884,0;-2.8481,1.067,0;-1.9821,.567,0;-2.4821,-.299,0;-6.0311,-3.4462,0;-5.1651,-3.9462,0;-3.1651,-.4821,0;-4.0311,.0179,0;-1.116,.067,0;-1.616,-.799,0;-5.5311,-2.5801,0;-4.6651,-3.0801,0;-3.6651,-1.3481,0;-4.5311,-.8481,0;-.75,-1.299,0;-5.0311,-1.7141,0;-.25,1.299,0;
Duplicates	ChEBI179732_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179732_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179732_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179732_s0.sdf