CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195419_s0 (108508)

Formula C₁₄H₂₇O₃

MW 243.37

InChIKey LXFWNUZFODRHJO-FCENTCKLNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 45

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 44

Rotat_Bonds 14

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.55

logP 3.7429

PSA 57.53

MR 72.3456

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -227.63009

PM7_Total_Energy_ev -2973.52014

PM7_Electronic_Energy_ev -18672.80749

PM7_Dipole_Debye 36.15969

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.354

PM7_LUMO_Energy_ev 4.837

PM7_COSMO_Area_square_ang 335

PM7_COSMO_Volue_cubic_ang 346.83

PM7_Electron_Affinity_ev -4.837

PM7_Ionization_Energy_ev 4.354

PM7_Energy_Gap_ev 9.191

PM7_Global_Hardness_ev 4.5955

PM7_Global_Softness_ev 0.2176041780002176

PM7_Chemical_Potential_ev 0.2415

PM7_Electronigativity_ev -0.2415

PM7_Back_Donation_Energy_ev -1.148875

PM7_Electrophilicity_ev 0.006345582635186596

OPENEYE_Name (7~{R})-7-hydroxytetradecanoate

SMILES C(=O)(CCCCCC(CCCCCCC)O)[O-]

Canonical_SMILES CCCCCCC[C@H](CCCCCC(=O)O)O

InChI 1/C14H28O3/c1-2-3-4-5-7-10-13(15)11-8-6-9-12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/p-1/fC14H27O3/q-1

InChI_3D 1S/C14H28O3/c1-2-3-4-5-7-10-13(15)11-8-6-9-12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/t13-/m1/s1

AuxInfo 1/1/N:2,4,6,8,9,7,11,10,5,13,12,3,14,1,17,15,16/E:(16,17)/F:m/E:m/rA:44cCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s8;s7;s9;s10;s11;s12s13;s1;d1;s14;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;s17;/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;-4.5,-7.7942,0;-2,-3.4641,0;-4,-6.9282,0;-2.5,-4.3301,0;-3.5,-6.0622,0;-3,-5.1962,0;-.5,.866,0;1,0,0;-2.134,-5.6962,0;-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;-4.933,-7.5442,0;-4.067,-8.0442,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.433,-4.9462,0;-1.701,-5.4462,0;

Duplicates ChEBI195419_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195419_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195419_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195419_s0.sdf

Formula	C₁₄H₂₇O₃
MW	243.37
InChIKey	LXFWNUZFODRHJO-FCENTCKLNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	45
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	44
Rotat_Bonds	14
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.55
logP	3.7429
PSA	57.53
MR	72.3456
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-227.63009
PM7_Total_Energy_ev	-2973.52014
PM7_Electronic_Energy_ev	-18672.80749
PM7_Dipole_Debye	36.15969
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.354
PM7_LUMO_Energy_ev	4.837
PM7_COSMO_Area_square_ang	335
PM7_COSMO_Volue_cubic_ang	346.83
PM7_Electron_Affinity_ev	-4.837
PM7_Ionization_Energy_ev	4.354
PM7_Energy_Gap_ev	9.191
PM7_Global_Hardness_ev	4.5955
PM7_Global_Softness_ev	0.2176041780002176
PM7_Chemical_Potential_ev	0.2415
PM7_Electronigativity_ev	-0.2415
PM7_Back_Donation_Energy_ev	-1.148875
PM7_Electrophilicity_ev	0.006345582635186596
OPENEYE_Name	(7~{R})-7-hydroxytetradecanoate
SMILES	C(=O)(CCCCCC(CCCCCCC)O)[O-]
Canonical_SMILES	CCCCCCC[C@H](CCCCCC(=O)O)O
InChI	1/C14H28O3/c1-2-3-4-5-7-10-13(15)11-8-6-9-12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/p-1/fC14H27O3/q-1
InChI_3D	1S/C14H28O3/c1-2-3-4-5-7-10-13(15)11-8-6-9-12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/t13-/m1/s1
AuxInfo	1/1/N:2,4,6,8,9,7,11,10,5,13,12,3,14,1,17,15,16/E:(16,17)/F:m/E:m/rA:44cCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s8;s7;s9;s10;s11;s12s13;s1;d1;s14;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;s17;/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;-4.5,-7.7942,0;-2,-3.4641,0;-4,-6.9282,0;-2.5,-4.3301,0;-3.5,-6.0622,0;-3,-5.1962,0;-.5,.866,0;1,0,0;-2.134,-5.6962,0;-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;-4.933,-7.5442,0;-4.067,-8.0442,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.433,-4.9462,0;-1.701,-5.4462,0;
Duplicates	ChEBI195419_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195419_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195419_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195419_s0.sdf