CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179776 (95722)

Formula C₁₄H₂₈O₂

MW 228.37

InChIKey JHKZVDVMXZGMOX-UHFFFAOYNA-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 10

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 5.11

logP 4.3263

PSA 26.3

MR 70.697

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.23818

PM7_Total_Energy_ev -2690.07172

PM7_Electronic_Energy_ev -17386.50489

PM7_Dipole_Debye 2.00424

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.639

PM7_LUMO_Energy_ev 1.115

PM7_COSMO_Area_square_ang 326.74

PM7_COSMO_Volue_cubic_ang 334.91

PM7_Electron_Affinity_ev -1.115

PM7_Ionization_Energy_ev 10.639

PM7_Energy_Gap_ev 11.754

PM7_Global_Hardness_ev 5.877

PM7_Global_Softness_ev 0.17015484090522376

PM7_Chemical_Potential_ev -4.762

PM7_Electronigativity_ev 4.762

PM7_Back_Donation_Energy_ev -1.46925

PM7_Electrophilicity_ev 1.9292703760421983

OPENEYE_Name nonyl 3-methylbutanoate

SMILES C(=O)(CC(C)C)OCCCCCCCCC

Canonical_SMILES CCCCCCCCCOC(=O)CC(C)C

InChI 1/C14H28O2/c1-4-5-6-7-8-9-10-11-16-14(15)12-13(2)3/h13H,4-12H2,1-3H3

InChI_3D 1S/C14H28O2/c1-4-5-6-7-8-9-10-11-16-14(15)12-13(2)3/h13H,4-12H2,1-3H3

AuxInfo 1/0/N:2,3,4,6,7,8,9,10,11,12,13,5,14,1,15,16/E:(2,3)/rA:44nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s6;s7;s8;s9;s10;s11;s12;s3s4s5;d1;s1s13;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;/rC:;4,8.6603,0;-1.866,-1.2321,0;-1.5,-2.5981,0;-.5,-.866,0;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,-1.7321,0;1,0,0;-.5,.866,0;3.567,8.9103,0;4.433,8.4103,0;4.25,9.0933,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.299,-.9821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.933,-.616,0;-.067,-1.116,0;3.933,7.5442,0;3.067,8.0442,0;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;-.567,-1.9821,0;

Duplicates ChEBI179776

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179776.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179776.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179776.sdf

Formula	C₁₄H₂₈O₂
MW	228.37
InChIKey	JHKZVDVMXZGMOX-UHFFFAOYNA-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	10
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	5.11
logP	4.3263
PSA	26.3
MR	70.697
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.23818
PM7_Total_Energy_ev	-2690.07172
PM7_Electronic_Energy_ev	-17386.50489
PM7_Dipole_Debye	2.00424
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.639
PM7_LUMO_Energy_ev	1.115
PM7_COSMO_Area_square_ang	326.74
PM7_COSMO_Volue_cubic_ang	334.91
PM7_Electron_Affinity_ev	-1.115
PM7_Ionization_Energy_ev	10.639
PM7_Energy_Gap_ev	11.754
PM7_Global_Hardness_ev	5.877
PM7_Global_Softness_ev	0.17015484090522376
PM7_Chemical_Potential_ev	-4.762
PM7_Electronigativity_ev	4.762
PM7_Back_Donation_Energy_ev	-1.46925
PM7_Electrophilicity_ev	1.9292703760421983
OPENEYE_Name	nonyl 3-methylbutanoate
SMILES	C(=O)(CC(C)C)OCCCCCCCCC
Canonical_SMILES	CCCCCCCCCOC(=O)CC(C)C
InChI	1/C14H28O2/c1-4-5-6-7-8-9-10-11-16-14(15)12-13(2)3/h13H,4-12H2,1-3H3
InChI_3D	1S/C14H28O2/c1-4-5-6-7-8-9-10-11-16-14(15)12-13(2)3/h13H,4-12H2,1-3H3
AuxInfo	1/0/N:2,3,4,6,7,8,9,10,11,12,13,5,14,1,15,16/E:(2,3)/rA:44nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s6;s7;s8;s9;s10;s11;s12;s3s4s5;d1;s1s13;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;/rC:;4,8.6603,0;-1.866,-1.2321,0;-1.5,-2.5981,0;-.5,-.866,0;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,-1.7321,0;1,0,0;-.5,.866,0;3.567,8.9103,0;4.433,8.4103,0;4.25,9.0933,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.299,-.9821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.933,-.616,0;-.067,-1.116,0;3.933,7.5442,0;3.067,8.0442,0;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;-.567,-1.9821,0;
Duplicates	ChEBI179776
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179776.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179776.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179776.sdf