CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179742_s0 (95685)

Formula C₁₆H₃₂O₂

MW 256.43

InChIKey ZMLHDQDNVVPPRP-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 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 6.11

logP 5.4082

PSA 37.3

MR 80.5378

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.41068

PM7_Total_Energy_ev -2990.08347

PM7_Electronic_Energy_ev -22171.35853

PM7_Dipole_Debye 2.03723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.723

PM7_LUMO_Energy_ev 0.979

PM7_COSMO_Area_square_ang 344.95

PM7_COSMO_Volue_cubic_ang 378.43

PM7_Electron_Affinity_ev -0.979

PM7_Ionization_Energy_ev 10.723

PM7_Energy_Gap_ev 11.702

PM7_Global_Hardness_ev 5.851

PM7_Global_Softness_ev 0.17091095539224063

PM7_Chemical_Potential_ev -4.872

PM7_Electronigativity_ev 4.872

PM7_Back_Donation_Energy_ev -1.46275

PM7_Electrophilicity_ev 2.028404033498547

OPENEYE_Name (2~{R})-2-butyl-2-ethyl-decanoic acid

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

Canonical_SMILES CCCCCCCC[C@](C(=O)O)(CCCC)CC

InChI 1/C16H32O2/c1-4-7-9-10-11-12-14-16(6-3,15(17)18)13-8-5-2/h4-14H2,1-3H3,(H,17,18)/f/h17H

InChI_3D 1S/C16H32O2/c1-4-7-9-10-11-12-14-16(6-3,15(17)18)13-8-5-2/h4-14H2,1-3H3,(H,17,18)/t16-/m1/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,1,16,17,18/E:(17,18)/F:2,3,4,5,6,7,8,9,10,11,12,13,14,15,1,16,18,17/rA:50cCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3;s4;s5;s6;s8;s10;s11;s12;s9;s13;s1s7s14s15;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;s15;s18;/rC:;-4.5,-7.7942,0;-3.9641,1.134,0;1.2321,-1.866,0;-4,-6.9282,0;-3.0981,.634,0;.366,-1.366,0;-3.5,-6.0622,0;-2.2321,.134,0;-3,-5.1962,0;-2.5,-4.3301,0;-2,-3.4641,0;-1.5,-2.5981,0;-1.366,-.366,0;-1,-1.7321,0;-.5,-.866,0;1,0,0;-.5,.866,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-8.2272,0;-4.2141,.701,0;-3.7141,1.567,0;-4.3971,1.384,0;.9821,-2.299,0;1.4821,-1.433,0;1.6651,-2.116,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.8481,1.067,0;-3.3481,.201,0;.116,-1.799,0;.616,-.933,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1.9821,.567,0;-2.4821,-.299,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.116,.067,0;-1.616,-.799,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.25,1.299,0;

Duplicates ChEBI179742_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179742_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179742_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179742_s0.sdf

Formula	C₁₆H₃₂O₂
MW	256.43
InChIKey	ZMLHDQDNVVPPRP-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	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	6.11
logP	5.4082
PSA	37.3
MR	80.5378
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.41068
PM7_Total_Energy_ev	-2990.08347
PM7_Electronic_Energy_ev	-22171.35853
PM7_Dipole_Debye	2.03723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.723
PM7_LUMO_Energy_ev	0.979
PM7_COSMO_Area_square_ang	344.95
PM7_COSMO_Volue_cubic_ang	378.43
PM7_Electron_Affinity_ev	-0.979
PM7_Ionization_Energy_ev	10.723
PM7_Energy_Gap_ev	11.702
PM7_Global_Hardness_ev	5.851
PM7_Global_Softness_ev	0.17091095539224063
PM7_Chemical_Potential_ev	-4.872
PM7_Electronigativity_ev	4.872
PM7_Back_Donation_Energy_ev	-1.46275
PM7_Electrophilicity_ev	2.028404033498547
OPENEYE_Name	(2~{R})-2-butyl-2-ethyl-decanoic acid
SMILES	C(=O)(C(CC)(CCCC)CCCCCCCC)O
Canonical_SMILES	CCCCCCCC[C@](C(=O)O)(CCCC)CC
InChI	1/C16H32O2/c1-4-7-9-10-11-12-14-16(6-3,15(17)18)13-8-5-2/h4-14H2,1-3H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H32O2/c1-4-7-9-10-11-12-14-16(6-3,15(17)18)13-8-5-2/h4-14H2,1-3H3,(H,17,18)/t16-/m1/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,1,16,17,18/E:(17,18)/F:2,3,4,5,6,7,8,9,10,11,12,13,14,15,1,16,18,17/rA:50cCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3;s4;s5;s6;s8;s10;s11;s12;s9;s13;s1s7s14s15;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;s15;s18;/rC:;-4.5,-7.7942,0;-3.9641,1.134,0;1.2321,-1.866,0;-4,-6.9282,0;-3.0981,.634,0;.366,-1.366,0;-3.5,-6.0622,0;-2.2321,.134,0;-3,-5.1962,0;-2.5,-4.3301,0;-2,-3.4641,0;-1.5,-2.5981,0;-1.366,-.366,0;-1,-1.7321,0;-.5,-.866,0;1,0,0;-.5,.866,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-8.2272,0;-4.2141,.701,0;-3.7141,1.567,0;-4.3971,1.384,0;.9821,-2.299,0;1.4821,-1.433,0;1.6651,-2.116,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.8481,1.067,0;-3.3481,.201,0;.116,-1.799,0;.616,-.933,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1.9821,.567,0;-2.4821,-.299,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.116,.067,0;-1.616,-.799,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.25,1.299,0;
Duplicates	ChEBI179742_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179742_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179742_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179742_s0.sdf