CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195418_s0 (108507)

Formula C₁₂H₂₃O₃

MW 215.31

InChIKey LXNOENXQFNYMGT-VRYFLJOINA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 39

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 38

Rotat_Bonds 12

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 3.56

logP 2.9627

PSA 57.53

MR 62.7316

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.83001

PM7_Total_Energy_ev -2673.63627

PM7_Electronic_Energy_ev -15826.63424

PM7_Dipole_Debye 28.70183

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.47

PM7_LUMO_Energy_ev 5.315

PM7_COSMO_Area_square_ang 294.7

PM7_COSMO_Volue_cubic_ang 301.73

PM7_Electron_Affinity_ev -5.315

PM7_Ionization_Energy_ev 4.47

PM7_Energy_Gap_ev 9.785

PM7_Global_Hardness_ev 4.8925

PM7_Global_Softness_ev 0.20439448134900357

PM7_Chemical_Potential_ev 0.4225

PM7_Electronigativity_ev -0.4225

PM7_Back_Donation_Energy_ev -1.223125

PM7_Electrophilicity_ev 0.018242846193152785

OPENEYE_Name (5~{S})-5-hydroxydodecanoate

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

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

InChI 1/C12H24O3/c1-2-3-4-5-6-8-11(13)9-7-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/p-1/fC12H23O3/q-1

InChI_3D 1S/C12H24O3/c1-2-3-4-5-6-8-11(13)9-7-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m0/s1

AuxInfo 1/1/N:2,4,6,7,8,9,5,11,10,3,12,1,15,13,14/E:(14,15)/F:m/E:m/rA:38cCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s6;s7;s8;s5;s9;s10s11;s1;d1;s12;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;/rC:;-5.5,-9.5263,0;-.5,-.866,0;-5,-8.6603,0;-1,-1.7321,0;-4.5,-7.7942,0;-4,-6.9282,0;-3.5,-6.0622,0;-3,-5.1962,0;-1.5,-2.5981,0;-2.5,-4.3301,0;-2,-3.4641,0;-.5,.866,0;1,0,0;-1.134,-3.9641,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-5.75,-9.9593,0;-.067,-1.116,0;-.933,-.616,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-.567,-1.9821,0;-1.433,-1.4821,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-.701,-3.7141,0;

Duplicates ChEBI195418_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195418_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195418_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195418_s0.sdf

Formula	C₁₂H₂₃O₃
MW	215.31
InChIKey	LXNOENXQFNYMGT-VRYFLJOINA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	39
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	38
Rotat_Bonds	12
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	3.56
logP	2.9627
PSA	57.53
MR	62.7316
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.83001
PM7_Total_Energy_ev	-2673.63627
PM7_Electronic_Energy_ev	-15826.63424
PM7_Dipole_Debye	28.70183
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.47
PM7_LUMO_Energy_ev	5.315
PM7_COSMO_Area_square_ang	294.7
PM7_COSMO_Volue_cubic_ang	301.73
PM7_Electron_Affinity_ev	-5.315
PM7_Ionization_Energy_ev	4.47
PM7_Energy_Gap_ev	9.785
PM7_Global_Hardness_ev	4.8925
PM7_Global_Softness_ev	0.20439448134900357
PM7_Chemical_Potential_ev	0.4225
PM7_Electronigativity_ev	-0.4225
PM7_Back_Donation_Energy_ev	-1.223125
PM7_Electrophilicity_ev	0.018242846193152785
OPENEYE_Name	(5~{S})-5-hydroxydodecanoate
SMILES	C(=O)(CCCC(CCCCCCC)O)[O-]
Canonical_SMILES	CCCCCCC[C@@H](CCCC(=O)O)O
InChI	1/C12H24O3/c1-2-3-4-5-6-8-11(13)9-7-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/p-1/fC12H23O3/q-1
InChI_3D	1S/C12H24O3/c1-2-3-4-5-6-8-11(13)9-7-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m0/s1
AuxInfo	1/1/N:2,4,6,7,8,9,5,11,10,3,12,1,15,13,14/E:(14,15)/F:m/E:m/rA:38cCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s6;s7;s8;s5;s9;s10s11;s1;d1;s12;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;/rC:;-5.5,-9.5263,0;-.5,-.866,0;-5,-8.6603,0;-1,-1.7321,0;-4.5,-7.7942,0;-4,-6.9282,0;-3.5,-6.0622,0;-3,-5.1962,0;-1.5,-2.5981,0;-2.5,-4.3301,0;-2,-3.4641,0;-.5,.866,0;1,0,0;-1.134,-3.9641,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-5.75,-9.9593,0;-.067,-1.116,0;-.933,-.616,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-.567,-1.9821,0;-1.433,-1.4821,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-.701,-3.7141,0;
Duplicates	ChEBI195418_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195418_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195418_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195418_s0.sdf