CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179736 (95679)

Formula C₁₆H₃₂O₂

MW 256.43

InChIKey QNKHVQVPARQEKZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 49

Rotat_Bonds 14

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.33

logP 5.2506

PSA 26.3

MR 80.311

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.36971

PM7_Total_Energy_ev -2989.96553

PM7_Electronic_Energy_ev -20026.96928

PM7_Dipole_Debye 2.02776

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.679

PM7_LUMO_Energy_ev 1.075

PM7_COSMO_Area_square_ang 371.21

PM7_COSMO_Volue_cubic_ang 375.95

PM7_Electron_Affinity_ev -1.075

PM7_Ionization_Energy_ev 10.679

PM7_Energy_Gap_ev 11.754

PM7_Global_Hardness_ev 5.877

PM7_Global_Softness_ev 0.17015484090522376

PM7_Chemical_Potential_ev -4.802

PM7_Electronigativity_ev 4.802

PM7_Back_Donation_Energy_ev -1.46925

PM7_Electrophilicity_ev 1.9618175940105496

OPENEYE_Name decyl hexanoate

SMILES C(=O)(CCCCC)OCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCOC(=O)CCCCC

InChI 1/C16H32O2/c1-3-5-7-8-9-10-11-13-15-18-16(17)14-12-6-4-2/h3-15H2,1-2H3

InChI_3D 1S/C16H32O2/c1-3-5-7-8-9-10-11-13-15-18-16(17)14-12-6-4-2/h3-15H2,1-2H3

AuxInfo 1/0/N:3,2,6,5,9,8,10,11,12,13,14,7,15,4,16,1,17,18/rA:50nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5s7;s6;s9;s10;s11;s12;s13;s14;s15;d1;s1s16;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;-2.5,-4.3301,0;4.5,9.5263,0;-.5,-.866,0;-2,-3.4641,0;4,8.6603,0;-1,-1.7321,0;-1.5,-2.5981,0;3.5,7.7942,0;3,6.9282,0;2.5,6.0622,0;2,5.1962,0;1.5,4.3301,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;1,0,0;-.5,.866,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;4.933,9.2763,0;4.067,9.7763,0;4.75,9.9593,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;3.567,8.9103,0;4.433,8.4103,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;3.067,8.0442,0;3.933,7.5442,0;3.433,6.6782,0;2.567,7.1782,0;2.933,5.8122,0;2.067,6.3122,0;2.433,4.9462,0;1.567,5.4462,0;1.933,4.0801,0;1.067,4.5801,0;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;

Duplicates ChEBI179736

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179736.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179736.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179736.sdf

Formula	C₁₆H₃₂O₂
MW	256.43
InChIKey	QNKHVQVPARQEKZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	49
Rotat_Bonds	14
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.33
logP	5.2506
PSA	26.3
MR	80.311
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.36971
PM7_Total_Energy_ev	-2989.96553
PM7_Electronic_Energy_ev	-20026.96928
PM7_Dipole_Debye	2.02776
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.679
PM7_LUMO_Energy_ev	1.075
PM7_COSMO_Area_square_ang	371.21
PM7_COSMO_Volue_cubic_ang	375.95
PM7_Electron_Affinity_ev	-1.075
PM7_Ionization_Energy_ev	10.679
PM7_Energy_Gap_ev	11.754
PM7_Global_Hardness_ev	5.877
PM7_Global_Softness_ev	0.17015484090522376
PM7_Chemical_Potential_ev	-4.802
PM7_Electronigativity_ev	4.802
PM7_Back_Donation_Energy_ev	-1.46925
PM7_Electrophilicity_ev	1.9618175940105496
OPENEYE_Name	decyl hexanoate
SMILES	C(=O)(CCCCC)OCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCOC(=O)CCCCC
InChI	1/C16H32O2/c1-3-5-7-8-9-10-11-13-15-18-16(17)14-12-6-4-2/h3-15H2,1-2H3
InChI_3D	1S/C16H32O2/c1-3-5-7-8-9-10-11-13-15-18-16(17)14-12-6-4-2/h3-15H2,1-2H3
AuxInfo	1/0/N:3,2,6,5,9,8,10,11,12,13,14,7,15,4,16,1,17,18/rA:50nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5s7;s6;s9;s10;s11;s12;s13;s14;s15;d1;s1s16;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;-2.5,-4.3301,0;4.5,9.5263,0;-.5,-.866,0;-2,-3.4641,0;4,8.6603,0;-1,-1.7321,0;-1.5,-2.5981,0;3.5,7.7942,0;3,6.9282,0;2.5,6.0622,0;2,5.1962,0;1.5,4.3301,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;1,0,0;-.5,.866,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;4.933,9.2763,0;4.067,9.7763,0;4.75,9.9593,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;3.567,8.9103,0;4.433,8.4103,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;3.067,8.0442,0;3.933,7.5442,0;3.433,6.6782,0;2.567,7.1782,0;2.933,5.8122,0;2.067,6.3122,0;2.433,4.9462,0;1.567,5.4462,0;1.933,4.0801,0;1.067,4.5801,0;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;
Duplicates	ChEBI179736
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179736.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179736.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179736.sdf