CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187531 (2529452)

Formula C₂₂H₂₃F₃N₆O₂

MW 460.46

InChIKey ACPZEELFGRNYMY-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.58

logP 3.8998

PSA 85.17

MR 119.072

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.94883

PM7_Total_Energy_ev -6116.66132

PM7_Electronic_Energy_ev -50224.34369

PM7_Dipole_Debye 1.16664

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.934

PM7_LUMO_Energy_ev -1.065

PM7_COSMO_Area_square_ang 443.5

PM7_COSMO_Volue_cubic_ang 517.89

PM7_Electron_Affinity_ev 1.065

PM7_Ionization_Energy_ev 8.934

PM7_Energy_Gap_ev 7.869

PM7_Global_Hardness_ev 3.9345

PM7_Global_Softness_ev 0.25416190113102044

PM7_Chemical_Potential_ev -4.9995

PM7_Electronigativity_ev 4.9995

PM7_Back_Donation_Energy_ev -0.983625

PM7_Electrophilicity_ev 3.176388391155166

OPENEYE_Name ~{N}-[2-[(2~{R},6~{S})-2,6-dimethylmorpholin-4-yl]-5-(trifluoromethyl)-4-pyridyl]-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide

SMILES c1cc(nc(c1)C(=O)Nc2cc(ncc2C(F)(F)F)N3CC(OC(C3)C)C)c4cnn(c4)C

Canonical_SMILES C[C@@H]1O[C@H](C)CN(C1)c1ncc(c(c1)NC(=O)c1cccc(n1)c1cnn(c1)C)C(F)(F)F

InChI 1/C22H23F3N6O2/c1-13-10-31(11-14(2)33-13)20-7-19(16(9-26-20)22(23,24)25)29-21(32)18-6-4-5-17(28-18)15-8-27-30(3)12-15/h4-9,12-14H,10-11H2,1-3H3,(H,26,29,32)/f/h29H

InChI_3D 1S/C22H23F3N6O2/c1-13-10-31(11-14(2)33-13)20-7-19(16(9-26-20)22(23,24)25)29-21(32)18-6-4-5-17(28-18)15-8-27-30(3)12-15/h4-9,12-14H,10-11H2,1-3H3,(H,26,29,32)/t13-,14+

AuxInfo 1/1/N:19,20,21,1,2,3,4,5,6,15,16,7,17,18,8,9,11,12,10,13,14,22,31,32,33,23,24,25,28,26,27,29,30/E:(1,2)(10,11)(13,14)(23,24,25)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s5d7;d6;d4s9;s2s8;d3;s4;s12;;;s15;s16;s17;s18;;s9;s6d13;d5;d11s12;s7s21s24;s13s15s16;s10s14;d14;s17s18;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;3.4671,2.9951,0;-2.6478,1.5919,0;5.2022,1.99,0;-1.8439,2.9957,0;-1.735,2.0001,0;4.3302,1.49,0;3.467,1.995,0;-.8675,1.5027,0;.8675,1.5027,0;4.3391,3.4951,0;1.735,2.0001,0;5.2066,4.9926,0;3.4716,4.9926,0;5.2066,5.9978,0;3.4716,5.9978,0;5.8116,7.6399,0;2.8666,7.6399,0;-3.2333,4.1145,0;4.3224,-.26,0;5.2111,2.9951,0;-3.3229,2.3302,0;0,2.0104,0;-2.824,3.2021,0;4.3391,4.4951,0;2.5995,1.4976,0;1.7379,3.0001,0;4.3391,6.5055,0;5.3224,-.2644,0;3.3225,-.2556,0;4.318,-1.26,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.0345,3.2457,0;-2.7495,1.1024,0;5.6337,1.7374,0;-1.4734,3.3314,0;5.3767,4.5224,0;5.6991,5.0789,0;2.9791,5.0789,0;3.3015,4.5224,0;5.6988,5.91,0;2.9794,5.91,0;6.2808,7.467,0;5.3424,7.8127,0;5.9845,8.1091,0;3.3358,7.8127,0;2.3974,7.467,0;2.6937,8.1091,0;-3.6895,3.9098,0;-3.438,4.5707,0;-2.7772,4.3192,0;2.5981,.9976,0;

Duplicates CHEMBL5187531

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187531.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187531.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187531.sdf

Formula	C₂₂H₂₃F₃N₆O₂
MW	460.46
InChIKey	ACPZEELFGRNYMY-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.58
logP	3.8998
PSA	85.17
MR	119.072
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.94883
PM7_Total_Energy_ev	-6116.66132
PM7_Electronic_Energy_ev	-50224.34369
PM7_Dipole_Debye	1.16664
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.934
PM7_LUMO_Energy_ev	-1.065
PM7_COSMO_Area_square_ang	443.5
PM7_COSMO_Volue_cubic_ang	517.89
PM7_Electron_Affinity_ev	1.065
PM7_Ionization_Energy_ev	8.934
PM7_Energy_Gap_ev	7.869
PM7_Global_Hardness_ev	3.9345
PM7_Global_Softness_ev	0.25416190113102044
PM7_Chemical_Potential_ev	-4.9995
PM7_Electronigativity_ev	4.9995
PM7_Back_Donation_Energy_ev	-0.983625
PM7_Electrophilicity_ev	3.176388391155166
OPENEYE_Name	~{N}-[2-[(2~{R},6~{S})-2,6-dimethylmorpholin-4-yl]-5-(trifluoromethyl)-4-pyridyl]-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide
SMILES	c1cc(nc(c1)C(=O)Nc2cc(ncc2C(F)(F)F)N3CC(OC(C3)C)C)c4cnn(c4)C
Canonical_SMILES	C[C@@H]1O[C@H](C)CN(C1)c1ncc(c(c1)NC(=O)c1cccc(n1)c1cnn(c1)C)C(F)(F)F
InChI	1/C22H23F3N6O2/c1-13-10-31(11-14(2)33-13)20-7-19(16(9-26-20)22(23,24)25)29-21(32)18-6-4-5-17(28-18)15-8-27-30(3)12-15/h4-9,12-14H,10-11H2,1-3H3,(H,26,29,32)/f/h29H
InChI_3D	1S/C22H23F3N6O2/c1-13-10-31(11-14(2)33-13)20-7-19(16(9-26-20)22(23,24)25)29-21(32)18-6-4-5-17(28-18)15-8-27-30(3)12-15/h4-9,12-14H,10-11H2,1-3H3,(H,26,29,32)/t13-,14+
AuxInfo	1/1/N:19,20,21,1,2,3,4,5,6,15,16,7,17,18,8,9,11,12,10,13,14,22,31,32,33,23,24,25,28,26,27,29,30/E:(1,2)(10,11)(13,14)(23,24,25)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s5d7;d6;d4s9;s2s8;d3;s4;s12;;;s15;s16;s17;s18;;s9;s6d13;d5;d11s12;s7s21s24;s13s15s16;s10s14;d14;s17s18;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;3.4671,2.9951,0;-2.6478,1.5919,0;5.2022,1.99,0;-1.8439,2.9957,0;-1.735,2.0001,0;4.3302,1.49,0;3.467,1.995,0;-.8675,1.5027,0;.8675,1.5027,0;4.3391,3.4951,0;1.735,2.0001,0;5.2066,4.9926,0;3.4716,4.9926,0;5.2066,5.9978,0;3.4716,5.9978,0;5.8116,7.6399,0;2.8666,7.6399,0;-3.2333,4.1145,0;4.3224,-.26,0;5.2111,2.9951,0;-3.3229,2.3302,0;0,2.0104,0;-2.824,3.2021,0;4.3391,4.4951,0;2.5995,1.4976,0;1.7379,3.0001,0;4.3391,6.5055,0;5.3224,-.2644,0;3.3225,-.2556,0;4.318,-1.26,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.0345,3.2457,0;-2.7495,1.1024,0;5.6337,1.7374,0;-1.4734,3.3314,0;5.3767,4.5224,0;5.6991,5.0789,0;2.9791,5.0789,0;3.3015,4.5224,0;5.6988,5.91,0;2.9794,5.91,0;6.2808,7.467,0;5.3424,7.8127,0;5.9845,8.1091,0;3.3358,7.8127,0;2.3974,7.467,0;2.6937,8.1091,0;-3.6895,3.9098,0;-3.438,4.5707,0;-2.7772,4.3192,0;2.5981,.9976,0;
Duplicates	CHEMBL5187531
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187531.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187531.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187531.sdf