CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192847 (2535293)

Formula C₂₂H₂₃F₃N₄O₂

MW 432.45

InChIKey OIXXBOOOTXYVCU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.03

logP 3.64658

PSA 80.46

MR 113.232

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.89329

PM7_Total_Energy_ev -5745.05291

PM7_Electronic_Energy_ev -48350.06821

PM7_Dipole_Debye 3.05471

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.813

PM7_LUMO_Energy_ev -1.279

PM7_COSMO_Area_square_ang 401.64

PM7_COSMO_Volue_cubic_ang 495.94

PM7_Electron_Affinity_ev 1.279

PM7_Ionization_Energy_ev 8.813

PM7_Energy_Gap_ev 7.534

PM7_Global_Hardness_ev 3.767

PM7_Global_Softness_ev 0.2654632333421821

PM7_Chemical_Potential_ev -5.046

PM7_Electronigativity_ev 5.046

PM7_Back_Donation_Energy_ev -0.94175

PM7_Electrophilicity_ev 3.379627820546854

OPENEYE_Name (1~{S},2~{S},4~{S})-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridyl]-~{N}-ethyl-4-hydroxy-~{N}-(m-tolyl)pyrrolidine-2-carboxamide

SMILES C(#N)c1c(cc(nc1N2CC(CC2C(=O)N(c3cccc(c3)C)CC)O)C)C(F)(F)F

Canonical_SMILES CCN(C(=O)[C@@H]1C[C@@H](CN1c1nc(C)cc(c1C#N)C(F)(F)F)O)c1cccc(c1)C

InChI 1/C22H23F3N4O2/c1-4-28(15-7-5-6-13(2)8-15)21(31)19-10-16(30)12-29(19)20-17(11-26)18(22(23,24)25)9-14(3)27-20/h5-9,16,19,30H,4,10,12H2,1-3H3

InChI_3D 1S/C22H23F3N4O2/c1-4-28(15-7-5-6-13(2)8-15)21(31)19-10-16(30)12-29(19)20-17(11-26)18(22(23,24)25)9-14(3)27-20/h5-9,16,19,30H,4,10,12H2,1-3H3/t16-,19-/m0/s1

AuxInfo 1/0/N:20,18,19,21,2,3,4,5,6,14,1,15,8,11,10,17,7,9,16,12,13,22,29,30,31,23,24,26,25,28,27/E:(23,24,25)/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s1;s3d5;d6s7;d4s5;s6;d7;;;;s13s14;s14s15;s8;s11;;s20;s9;t1;d11s12;s12s15s16;s10s13s21;d13;s17;s22;s22;s22;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s28;/rC:1.7328,-.0038,0;-.296,6.806,0;.5153,7.3908,0;-.1917,5.8062,0;1.5339,5.9862,0;-.8675,.4975,0;.8675,.4975,0;1.4297,6.9859,0;;.7238,5.3912,0;-.8675,1.5027,0;.8675,1.5027,0;1.7407,3.9891,0;2.8222,3.2036,0;2.6523,1.5906,0;1.8444,2.9945,0;3.3218,2.3356,0;2.2383,7.5742,0;-2.3856,2.3732,0;-.7915,3.2224,0;.018,3.8095,0;0,-1,0;2.5981,-.505,0;0,2.0104,0;1.735,2.0001,0;.8275,4.3966,0;2.5502,4.5763,0;4.493,1.0353,0;1,-1,0;-1,-1,0;0,-2,0;-.7523,7.0104,0;.4634,7.8881,0;-.5973,5.5139,0;1.9911,5.7838,0;-1.3001,.2469,0;3.2791,3.4067,0;2.6676,3.6791,0;2.4022,1.1577,0;3.0569,1.2968,0;1.3444,2.996,0;3.7264,2.6292,0;2.5325,7.1699,0;1.9442,7.9786,0;2.6427,7.8684,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;-.498,2.8176,0;-1.0851,3.6271,0;-1.1963,2.9288,0;.3115,3.4048,0;-.2756,4.2143,0;4.982,1.1393,0;

Duplicates CHEMBL5192847

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192847.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192847.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192847.sdf

Formula	C₂₂H₂₃F₃N₄O₂
MW	432.45
InChIKey	OIXXBOOOTXYVCU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.03
logP	3.64658
PSA	80.46
MR	113.232
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.89329
PM7_Total_Energy_ev	-5745.05291
PM7_Electronic_Energy_ev	-48350.06821
PM7_Dipole_Debye	3.05471
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.813
PM7_LUMO_Energy_ev	-1.279
PM7_COSMO_Area_square_ang	401.64
PM7_COSMO_Volue_cubic_ang	495.94
PM7_Electron_Affinity_ev	1.279
PM7_Ionization_Energy_ev	8.813
PM7_Energy_Gap_ev	7.534
PM7_Global_Hardness_ev	3.767
PM7_Global_Softness_ev	0.2654632333421821
PM7_Chemical_Potential_ev	-5.046
PM7_Electronigativity_ev	5.046
PM7_Back_Donation_Energy_ev	-0.94175
PM7_Electrophilicity_ev	3.379627820546854
OPENEYE_Name	(1~{S},2~{S},4~{S})-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridyl]-~{N}-ethyl-4-hydroxy-~{N}-(m-tolyl)pyrrolidine-2-carboxamide
SMILES	C(#N)c1c(cc(nc1N2CC(CC2C(=O)N(c3cccc(c3)C)CC)O)C)C(F)(F)F
Canonical_SMILES	CCN(C(=O)[C@@H]1C[C@@H](CN1c1nc(C)cc(c1C#N)C(F)(F)F)O)c1cccc(c1)C
InChI	1/C22H23F3N4O2/c1-4-28(15-7-5-6-13(2)8-15)21(31)19-10-16(30)12-29(19)20-17(11-26)18(22(23,24)25)9-14(3)27-20/h5-9,16,19,30H,4,10,12H2,1-3H3
InChI_3D	1S/C22H23F3N4O2/c1-4-28(15-7-5-6-13(2)8-15)21(31)19-10-16(30)12-29(19)20-17(11-26)18(22(23,24)25)9-14(3)27-20/h5-9,16,19,30H,4,10,12H2,1-3H3/t16-,19-/m0/s1
AuxInfo	1/0/N:20,18,19,21,2,3,4,5,6,14,1,15,8,11,10,17,7,9,16,12,13,22,29,30,31,23,24,26,25,28,27/E:(23,24,25)/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s1;s3d5;d6s7;d4s5;s6;d7;;;;s13s14;s14s15;s8;s11;;s20;s9;t1;d11s12;s12s15s16;s10s13s21;d13;s17;s22;s22;s22;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s28;/rC:1.7328,-.0038,0;-.296,6.806,0;.5153,7.3908,0;-.1917,5.8062,0;1.5339,5.9862,0;-.8675,.4975,0;.8675,.4975,0;1.4297,6.9859,0;;.7238,5.3912,0;-.8675,1.5027,0;.8675,1.5027,0;1.7407,3.9891,0;2.8222,3.2036,0;2.6523,1.5906,0;1.8444,2.9945,0;3.3218,2.3356,0;2.2383,7.5742,0;-2.3856,2.3732,0;-.7915,3.2224,0;.018,3.8095,0;0,-1,0;2.5981,-.505,0;0,2.0104,0;1.735,2.0001,0;.8275,4.3966,0;2.5502,4.5763,0;4.493,1.0353,0;1,-1,0;-1,-1,0;0,-2,0;-.7523,7.0104,0;.4634,7.8881,0;-.5973,5.5139,0;1.9911,5.7838,0;-1.3001,.2469,0;3.2791,3.4067,0;2.6676,3.6791,0;2.4022,1.1577,0;3.0569,1.2968,0;1.3444,2.996,0;3.7264,2.6292,0;2.5325,7.1699,0;1.9442,7.9786,0;2.6427,7.8684,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;-.498,2.8176,0;-1.0851,3.6271,0;-1.1963,2.9288,0;.3115,3.4048,0;-.2756,4.2143,0;4.982,1.1393,0;
Duplicates	CHEMBL5192847
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192847.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192847.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192847.sdf