CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188837_s0 (103121)

Formula C₁₄H₁₉FO₃

MW 254.3

InChIKey PLNWUMNESBVIIA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.47

logP 2.7446

PSA 46.53

MR 67.7518

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.96945

PM7_Total_Energy_ev -3328.37807

PM7_Electronic_Energy_ev -21312.10266

PM7_Dipole_Debye 2.42063

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.613

PM7_LUMO_Energy_ev -0.093

PM7_COSMO_Area_square_ang 286.5

PM7_COSMO_Volue_cubic_ang 316.63

PM7_Electron_Affinity_ev 0.093

PM7_Ionization_Energy_ev 9.613

PM7_Energy_Gap_ev 9.52

PM7_Global_Hardness_ev 4.76

PM7_Global_Softness_ev 0.21008403361344538

PM7_Chemical_Potential_ev -4.853

PM7_Electronigativity_ev 4.853

PM7_Back_Donation_Energy_ev -1.19

PM7_Electrophilicity_ev 2.4739085084033614

OPENEYE_Name methyl (2~{R})-2-[4-[(1~{S})-2-fluoro-1-hydroxy-2-methyl-propyl]phenyl]propanoate

SMILES c1cc(ccc1C(C(=O)OC)C)C(C(C)(C)F)O

Canonical_SMILES COC(=O)[C@@H](c1ccc(cc1)[C@@H](C(F)(C)C)O)C

InChI 1/C14H19FO3/c1-9(13(17)18-4)10-5-7-11(8-6-10)12(16)14(2,3)15/h5-9,12,16H,1-4H3

InChI_3D 1S/C14H19FO3/c1-9(13(17)18-4)10-5-7-11(8-6-10)12(16)14(2,3)15/h5-9,12,16H,1-4H3/t9-,12+/m1/s1

AuxInfo 1/0/N:8,9,10,11,1,2,3,4,12,5,6,13,7,14,18,16,15,17/E:(2,3)(5,6)(7,8)/rA:37cCCCCCCCCCCCCCCOOOFHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s5s7s8;s6;s9s10s13;d7;s13;s7s11;s14;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,-1.75,0;0,-2.75,0;1,4.0104,0;0,5.0104,0;-2.5,-2.616,0;0,-1.75,0;0,3.0104,0;0,4.0104,0;-1.5,-.884,0;-1,3.0104,0;-1.5,-2.616,0;-1,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,-2.75,0;.5,-2.75,0;0,-3.25,0;1,3.5104,0;1,4.5104,0;1.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;-2.5,-2.116,0;-2.5,-3.116,0;-3,-2.616,0;.5,-1.75,0;.5,3.0104,0;-1.25,2.5774,0;

Duplicates ChEBI188837_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188837_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188837_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188837_s0.sdf

Formula	C₁₄H₁₉FO₃
MW	254.3
InChIKey	PLNWUMNESBVIIA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.47
logP	2.7446
PSA	46.53
MR	67.7518
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.96945
PM7_Total_Energy_ev	-3328.37807
PM7_Electronic_Energy_ev	-21312.10266
PM7_Dipole_Debye	2.42063
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.613
PM7_LUMO_Energy_ev	-0.093
PM7_COSMO_Area_square_ang	286.5
PM7_COSMO_Volue_cubic_ang	316.63
PM7_Electron_Affinity_ev	0.093
PM7_Ionization_Energy_ev	9.613
PM7_Energy_Gap_ev	9.52
PM7_Global_Hardness_ev	4.76
PM7_Global_Softness_ev	0.21008403361344538
PM7_Chemical_Potential_ev	-4.853
PM7_Electronigativity_ev	4.853
PM7_Back_Donation_Energy_ev	-1.19
PM7_Electrophilicity_ev	2.4739085084033614
OPENEYE_Name	methyl (2~{R})-2-[4-[(1~{S})-2-fluoro-1-hydroxy-2-methyl-propyl]phenyl]propanoate
SMILES	c1cc(ccc1C(C(=O)OC)C)C(C(C)(C)F)O
Canonical_SMILES	COC(=O)[C@@H](c1ccc(cc1)[C@@H](C(F)(C)C)O)C
InChI	1/C14H19FO3/c1-9(13(17)18-4)10-5-7-11(8-6-10)12(16)14(2,3)15/h5-9,12,16H,1-4H3
InChI_3D	1S/C14H19FO3/c1-9(13(17)18-4)10-5-7-11(8-6-10)12(16)14(2,3)15/h5-9,12,16H,1-4H3/t9-,12+/m1/s1
AuxInfo	1/0/N:8,9,10,11,1,2,3,4,12,5,6,13,7,14,18,16,15,17/E:(2,3)(5,6)(7,8)/rA:37cCCCCCCCCCCCCCCOOOFHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s5s7s8;s6;s9s10s13;d7;s13;s7s11;s14;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,-1.75,0;0,-2.75,0;1,4.0104,0;0,5.0104,0;-2.5,-2.616,0;0,-1.75,0;0,3.0104,0;0,4.0104,0;-1.5,-.884,0;-1,3.0104,0;-1.5,-2.616,0;-1,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,-2.75,0;.5,-2.75,0;0,-3.25,0;1,3.5104,0;1,4.5104,0;1.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;-2.5,-2.116,0;-2.5,-3.116,0;-3,-2.616,0;.5,-1.75,0;.5,3.0104,0;-1.25,2.5774,0;
Duplicates	ChEBI188837_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188837_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188837_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188837_s0.sdf