CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179787 (95733)

Formula C₁₄H₂₈O₂

MW 228.37

InChIKey CMNMHJVRZHGAAK-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 12

Unbranched_Chain 9

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 5.35

logP 4.4704

PSA 26.3

MR 70.697

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.40181

PM7_Total_Energy_ev -2690.04502

PM7_Electronic_Energy_ev -17151.07337

PM7_Dipole_Debye 2.02715

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.68

PM7_LUMO_Energy_ev 1.076

PM7_COSMO_Area_square_ang 331.52

PM7_COSMO_Volue_cubic_ang 333.19

PM7_Electron_Affinity_ev -1.076

PM7_Ionization_Energy_ev 10.68

PM7_Energy_Gap_ev 11.756

PM7_Global_Hardness_ev 5.878

PM7_Global_Softness_ev 0.1701258931609391

PM7_Chemical_Potential_ev -4.802

PM7_Electronigativity_ev 4.802

PM7_Back_Donation_Energy_ev -1.4695

PM7_Electrophilicity_ev 1.9614838380401498

OPENEYE_Name octyl hexanoate

SMILES C(=O)(CCCCC)OCCCCCCCC

Canonical_SMILES CCCCCCCCOC(=O)CCCCC

InChI 1/C14H28O2/c1-3-5-7-8-9-11-13-16-14(15)12-10-6-4-2/h3-13H2,1-2H3

InChI_3D 1S/C14H28O2/c1-3-5-7-8-9-11-13-16-14(15)12-10-6-4-2/h3-13H2,1-2H3

AuxInfo 1/0/N:3,2,6,5,9,8,10,11,12,7,13,4,14,1,15,16/rA:44nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5s7;s6;s9;s10;s11;s12;s13;d1;s1s14;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;/rC:;-2.5,-4.3301,0;3.5,7.7942,0;-.5,-.866,0;-2,-3.4641,0;3,6.9282,0;-1,-1.7321,0;-1.5,-2.5981,0;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;3.067,8.0442,0;3.933,7.5442,0;3.75,8.2272,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;3.433,6.6782,0;2.567,7.1782,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;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 ChEBI179787

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179787.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179787.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179787.sdf

Formula	C₁₄H₂₈O₂
MW	228.37
InChIKey	CMNMHJVRZHGAAK-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	12
Unbranched_Chain	9
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	5.35
logP	4.4704
PSA	26.3
MR	70.697
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.40181
PM7_Total_Energy_ev	-2690.04502
PM7_Electronic_Energy_ev	-17151.07337
PM7_Dipole_Debye	2.02715
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.68
PM7_LUMO_Energy_ev	1.076
PM7_COSMO_Area_square_ang	331.52
PM7_COSMO_Volue_cubic_ang	333.19
PM7_Electron_Affinity_ev	-1.076
PM7_Ionization_Energy_ev	10.68
PM7_Energy_Gap_ev	11.756
PM7_Global_Hardness_ev	5.878
PM7_Global_Softness_ev	0.1701258931609391
PM7_Chemical_Potential_ev	-4.802
PM7_Electronigativity_ev	4.802
PM7_Back_Donation_Energy_ev	-1.4695
PM7_Electrophilicity_ev	1.9614838380401498
OPENEYE_Name	octyl hexanoate
SMILES	C(=O)(CCCCC)OCCCCCCCC
Canonical_SMILES	CCCCCCCCOC(=O)CCCCC
InChI	1/C14H28O2/c1-3-5-7-8-9-11-13-16-14(15)12-10-6-4-2/h3-13H2,1-2H3
InChI_3D	1S/C14H28O2/c1-3-5-7-8-9-11-13-16-14(15)12-10-6-4-2/h3-13H2,1-2H3
AuxInfo	1/0/N:3,2,6,5,9,8,10,11,12,7,13,4,14,1,15,16/rA:44nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5s7;s6;s9;s10;s11;s12;s13;d1;s1s14;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;/rC:;-2.5,-4.3301,0;3.5,7.7942,0;-.5,-.866,0;-2,-3.4641,0;3,6.9282,0;-1,-1.7321,0;-1.5,-2.5981,0;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;3.067,8.0442,0;3.933,7.5442,0;3.75,8.2272,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;3.433,6.6782,0;2.567,7.1782,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;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	ChEBI179787
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179787.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179787.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179787.sdf