CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198824_m1_s0 (2541759)

Formula C₁₃H₁₂F₄NO₃

MW 306.24

InChIKey YTDAMKGGAWZLSJ-PWNOSQMWNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.46

logP 2.5894

PSA 49.77

MR 68.5148

ABS 0.85

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -329.81301

PM7_Total_Energy_ev -4695.46794

PM7_Electronic_Energy_ev -27978.24316

PM7_Dipole_Debye 19.94466

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.803

PM7_LUMO_Energy_ev 1.496

PM7_COSMO_Area_square_ang 289.58

PM7_COSMO_Volue_cubic_ang 321

PM7_Electron_Affinity_ev -1.496

PM7_Ionization_Energy_ev 4.803

PM7_Energy_Gap_ev 6.299

PM7_Global_Hardness_ev 3.1495

PM7_Global_Softness_ev 0.3175107159866645

PM7_Chemical_Potential_ev -1.6535

PM7_Electronigativity_ev 1.6535

PM7_Back_Donation_Energy_ev -0.787375

PM7_Electrophilicity_ev 0.43404703127480554

OPENEYE_Name 2-[(3~{R})-1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetate

SMILES c1cc(c(c(c1)N2CCC(C2)OCC(=O)[O-])F)C(F)(F)F

Canonical_SMILES OC(=O)CO[C@@H]1CCN(C1)c1cccc(c1F)C(F)(F)F

InChI 1/C13H13F4NO3/c14-12-9(13(15,16)17)2-1-3-10(12)18-5-4-8(6-18)21-7-11(19)20/h1-3,8H,4-7H2,(H,19,20)/p-1/fC13H12F4NO3/q-1

InChI_3D 1S/C13H13F4NO3/c14-12-9(13(15,16)17)2-1-3-10(12)18-5-4-8(6-18)21-7-11(19)20/h1-3,8H,4-7H2,(H,19,20)/t8-/m1/s1

AuxInfo 1/1/N:1,2,3,8,9,10,12,11,4,5,7,6,13,18,19,20,21,14,15,16,17/E:(15,16,17)(19,20)/F:m/E:m/rA:33cCCCCCCCCCCCCCNO-OOFFFFHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;s8s10;s7;s4;s5s9s10;s7;d7;s11s12;s6;s13;s13;s13;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s12;s12;/rC:-.3751,4.0413,0;.4873,4.5477,0;-.3735,3.0413,0;1.36,4.049,0;.4993,2.5426,0;1.3705,3.0439,0;4.6683,-.7856,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;3.6905,-.5761,0;2.2223,4.5554,0;.5008,1.5426,0;5.3386,-.0435,0;4.9758,-1.7371,0;2.7127,-.3666,0;2.2387,2.5478,0;1.7159,5.4177,0;2.7287,3.6932,0;3.0846,5.0619,0;-.8092,4.2894,0;.4843,5.0477,0;-.8058,2.79,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;3.5857,-1.065,0;3.7952,-.0872,0;

Duplicates CHEMBL5198824_m1_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198824_m1_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198824_m1_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198824_m1_s0.sdf

Formula	C₁₃H₁₂F₄NO₃
MW	306.24
InChIKey	YTDAMKGGAWZLSJ-PWNOSQMWNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.46
logP	2.5894
PSA	49.77
MR	68.5148
ABS	0.85
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-329.81301
PM7_Total_Energy_ev	-4695.46794
PM7_Electronic_Energy_ev	-27978.24316
PM7_Dipole_Debye	19.94466
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.803
PM7_LUMO_Energy_ev	1.496
PM7_COSMO_Area_square_ang	289.58
PM7_COSMO_Volue_cubic_ang	321
PM7_Electron_Affinity_ev	-1.496
PM7_Ionization_Energy_ev	4.803
PM7_Energy_Gap_ev	6.299
PM7_Global_Hardness_ev	3.1495
PM7_Global_Softness_ev	0.3175107159866645
PM7_Chemical_Potential_ev	-1.6535
PM7_Electronigativity_ev	1.6535
PM7_Back_Donation_Energy_ev	-0.787375
PM7_Electrophilicity_ev	0.43404703127480554
OPENEYE_Name	2-[(3~{R})-1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetate
SMILES	c1cc(c(c(c1)N2CCC(C2)OCC(=O)[O-])F)C(F)(F)F
Canonical_SMILES	OC(=O)CO[C@@H]1CCN(C1)c1cccc(c1F)C(F)(F)F
InChI	1/C13H13F4NO3/c14-12-9(13(15,16)17)2-1-3-10(12)18-5-4-8(6-18)21-7-11(19)20/h1-3,8H,4-7H2,(H,19,20)/p-1/fC13H12F4NO3/q-1
InChI_3D	1S/C13H13F4NO3/c14-12-9(13(15,16)17)2-1-3-10(12)18-5-4-8(6-18)21-7-11(19)20/h1-3,8H,4-7H2,(H,19,20)/t8-/m1/s1
AuxInfo	1/1/N:1,2,3,8,9,10,12,11,4,5,7,6,13,18,19,20,21,14,15,16,17/E:(15,16,17)(19,20)/F:m/E:m/rA:33cCCCCCCCCCCCCCNO-OOFFFFHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;s8s10;s7;s4;s5s9s10;s7;d7;s11s12;s6;s13;s13;s13;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s12;s12;/rC:-.3751,4.0413,0;.4873,4.5477,0;-.3735,3.0413,0;1.36,4.049,0;.4993,2.5426,0;1.3705,3.0439,0;4.6683,-.7856,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;3.6905,-.5761,0;2.2223,4.5554,0;.5008,1.5426,0;5.3386,-.0435,0;4.9758,-1.7371,0;2.7127,-.3666,0;2.2387,2.5478,0;1.7159,5.4177,0;2.7287,3.6932,0;3.0846,5.0619,0;-.8092,4.2894,0;.4843,5.0477,0;-.8058,2.79,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;3.5857,-1.065,0;3.7952,-.0872,0;
Duplicates	CHEMBL5198824_m1_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198824_m1_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198824_m1_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198824_m1_s0.sdf