CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30807 (8950)

Formula C₁₄H₂₇O₂

MW 227.37

InChIKey TUNFSRHWOTWDNC-GPTRDMDPNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 44

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 43

Rotat_Bonds 13

Unbranched_Chain 13

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.91

logP 4.7721

PSA 37.3

MR 71.1838

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.19637

PM7_Total_Energy_ev -2678.18405

PM7_Electronic_Energy_ev -16544.79357

PM7_Dipole_Debye 36.35577

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.316

PM7_LUMO_Energy_ev 5.042

PM7_COSMO_Area_square_ang 327.94

PM7_COSMO_Volue_cubic_ang 334.32

PM7_Electron_Affinity_ev -5.042

PM7_Ionization_Energy_ev 4.316

PM7_Energy_Gap_ev 9.358

PM7_Global_Hardness_ev 4.679

PM7_Global_Softness_ev 0.21372088053002777

PM7_Chemical_Potential_ev 0.363

PM7_Electronigativity_ev -0.363

PM7_Back_Donation_Energy_ev -1.16975

PM7_Electrophilicity_ev 0.014080893353280615

OPENEYE_Name tetradecanoate

SMILES C(=O)(CCCCCCCCCCCCC)[O-]

Canonical_SMILES CCCCCCCCCCCCCC(=O)O

InChI 1/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)/p-1/fC14H27O2/q-1

InChI_3D 1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)

AuxInfo 1/1/N:2,4,6,8,10,12,14,13,11,9,7,5,3,1,15,16/E:(15,16)/F:m/E:m/rA:43nCCCCCCCCCCCCCCO-OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12s13;s1;d1;s2;s2;s2;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:;-6.5,-11.2583,0;-.5,-.866,0;-6,-10.3923,0;-1,-1.7321,0;-5.5,-9.5263,0;-1.5,-2.5981,0;-5,-8.6603,0;-2,-3.4641,0;-4.5,-7.7942,0;-2.5,-4.3301,0;-4,-6.9282,0;-3,-5.1962,0;-3.5,-6.0622,0;-.5,.866,0;1,0,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-6.75,-11.6913,0;-.933,-.616,0;-.067,-1.116,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-.567,-1.9821,0;-1.433,-1.4821,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.933,-5.8122,0;-3.067,-6.3122,0;

Duplicates ChEBI30807

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30807.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30807.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30807.sdf

Formula	C₁₄H₂₇O₂
MW	227.37
InChIKey	TUNFSRHWOTWDNC-GPTRDMDPNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	44
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	43
Rotat_Bonds	13
Unbranched_Chain	13
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.91
logP	4.7721
PSA	37.3
MR	71.1838
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.19637
PM7_Total_Energy_ev	-2678.18405
PM7_Electronic_Energy_ev	-16544.79357
PM7_Dipole_Debye	36.35577
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.316
PM7_LUMO_Energy_ev	5.042
PM7_COSMO_Area_square_ang	327.94
PM7_COSMO_Volue_cubic_ang	334.32
PM7_Electron_Affinity_ev	-5.042
PM7_Ionization_Energy_ev	4.316
PM7_Energy_Gap_ev	9.358
PM7_Global_Hardness_ev	4.679
PM7_Global_Softness_ev	0.21372088053002777
PM7_Chemical_Potential_ev	0.363
PM7_Electronigativity_ev	-0.363
PM7_Back_Donation_Energy_ev	-1.16975
PM7_Electrophilicity_ev	0.014080893353280615
OPENEYE_Name	tetradecanoate
SMILES	C(=O)(CCCCCCCCCCCCC)[O-]
Canonical_SMILES	CCCCCCCCCCCCCC(=O)O
InChI	1/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)/p-1/fC14H27O2/q-1
InChI_3D	1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)
AuxInfo	1/1/N:2,4,6,8,10,12,14,13,11,9,7,5,3,1,15,16/E:(15,16)/F:m/E:m/rA:43nCCCCCCCCCCCCCCO-OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12s13;s1;d1;s2;s2;s2;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:;-6.5,-11.2583,0;-.5,-.866,0;-6,-10.3923,0;-1,-1.7321,0;-5.5,-9.5263,0;-1.5,-2.5981,0;-5,-8.6603,0;-2,-3.4641,0;-4.5,-7.7942,0;-2.5,-4.3301,0;-4,-6.9282,0;-3,-5.1962,0;-3.5,-6.0622,0;-.5,.866,0;1,0,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-6.75,-11.6913,0;-.933,-.616,0;-.067,-1.116,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-.567,-1.9821,0;-1.433,-1.4821,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.933,-5.8122,0;-3.067,-6.3122,0;
Duplicates	ChEBI30807
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30807.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30807.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30807.sdf