CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187488 (2529409)

Formula C₁₈H₁₉F₃N₆O₂

MW 408.39

InChIKey ISOZCNIBAGADHL-MRSUPTMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.53

logP 2.8142

PSA 97.47

MR 105.238

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.43828

PM7_Total_Energy_ev -5571.93373

PM7_Electronic_Energy_ev -43686.3748

PM7_Dipole_Debye 5.24093

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.709

PM7_LUMO_Energy_ev -0.984

PM7_COSMO_Area_square_ang 377.8

PM7_COSMO_Volue_cubic_ang 437.99

PM7_Electron_Affinity_ev 0.984

PM7_Ionization_Energy_ev 8.709

PM7_Energy_Gap_ev 7.725

PM7_Global_Hardness_ev 3.8625

PM7_Global_Softness_ev 0.2588996763754045

PM7_Chemical_Potential_ev -4.8465

PM7_Electronigativity_ev 4.8465

PM7_Back_Donation_Energy_ev -0.965625

PM7_Electrophilicity_ev 3.040590582524272

OPENEYE_Name 1-[6-[6-amino-4-(trifluoromethyl)-3-pyridyl]-2-morpholino-pyrimidin-4-yl]pyrrolidin-2-one

SMILES c1c(c(cnc1N)c2cc(nc(n2)N3CCOCC3)N4C(=O)CCC4)C(F)(F)F

Canonical_SMILES Nc1ncc(c(c1)C(F)(F)F)c1nc(nc(c1)N1CCCC1=O)N1CCOCC1

InChI 1/C18H19F3N6O2/c19-18(20,21)12-8-14(22)23-10-11(12)13-9-15(27-3-1-2-16(27)28)25-17(24-13)26-4-6-29-7-5-26/h8-10H,1-7H2,(H2,22,23)/f/h22H2

InChI_3D 1S/C18H19F3N6O2/c19-18(20,21)12-8-14(22)23-10-11(12)13-9-15(27-3-1-2-16(27)28)25-17(24-13)26-4-6-29-7-5-26/h8-10H,1-7H2,(H2,22,23)

AuxInfo 1/1/N:12,11,13,14,15,16,17,1,2,3,4,5,6,8,7,10,9,18,27,28,29,24,19,20,21,23,22,25,26/E:(4,5)(6,7)(19,20,21)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCNNNNNNOOFFFHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1s4;d2s4;s2;s1;;;s10;s11;s12;;;s14;s15;s5;s3d8;s6d9;d7s9;s7s10s13;s9s14s15;s8;d10;s16s17;s18;s18;s18;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s24;s24;/rC:-.8675,.4975,0;3.2515,.1241,0;.8675,1.5027,0;.8675,.4975,0;;2.3818,-.3797,0;4.1168,-.377,0;-.8675,1.5027,0;3.2513,-1.8808,0;5.0872,1.1191,0;6.0641,1.3324,0;6.5674,.4666,0;5.9013,-.2813,0;2.3903,-3.3821,0;4.1253,-3.3746,0;2.3947,-4.3873,0;4.1297,-4.3798,0;0,-1,0;0,2.0104,0;2.3774,-1.3846,0;4.1211,-1.377,0;4.9822,.1242,0;3.2557,-2.8808,0;-1.735,2.0001,0;4.3423,1.7863,0;3.2644,-4.8912,0;1,-1,0;-1,-1,0;0,-2,0;-1.3001,.2469,0;3.2515,.6241,0;1.3012,1.7514,0;6.5201,1.5375,0;5.9074,1.8072,0;6.9037,.0966,0;6.9708,.762,0;5.653,-.7153,0;6.3071,-.5733,0;2.2182,-2.9126,0;1.8982,-3.4705,0;4.6182,-3.4588,0;4.2934,-2.9037,0;1.9021,-4.3016,0;2.2238,-4.8572,0;4.3045,-4.8482,0;4.6215,-4.2898,0;-2.1673,1.7489,0;-1.7365,2.5001,0;

Duplicates CHEMBL5187488

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187488.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187488.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187488.sdf

Formula	C₁₈H₁₉F₃N₆O₂
MW	408.39
InChIKey	ISOZCNIBAGADHL-MRSUPTMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.53
logP	2.8142
PSA	97.47
MR	105.238
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.43828
PM7_Total_Energy_ev	-5571.93373
PM7_Electronic_Energy_ev	-43686.3748
PM7_Dipole_Debye	5.24093
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.709
PM7_LUMO_Energy_ev	-0.984
PM7_COSMO_Area_square_ang	377.8
PM7_COSMO_Volue_cubic_ang	437.99
PM7_Electron_Affinity_ev	0.984
PM7_Ionization_Energy_ev	8.709
PM7_Energy_Gap_ev	7.725
PM7_Global_Hardness_ev	3.8625
PM7_Global_Softness_ev	0.2588996763754045
PM7_Chemical_Potential_ev	-4.8465
PM7_Electronigativity_ev	4.8465
PM7_Back_Donation_Energy_ev	-0.965625
PM7_Electrophilicity_ev	3.040590582524272
OPENEYE_Name	1-[6-[6-amino-4-(trifluoromethyl)-3-pyridyl]-2-morpholino-pyrimidin-4-yl]pyrrolidin-2-one
SMILES	c1c(c(cnc1N)c2cc(nc(n2)N3CCOCC3)N4C(=O)CCC4)C(F)(F)F
Canonical_SMILES	Nc1ncc(c(c1)C(F)(F)F)c1nc(nc(c1)N1CCCC1=O)N1CCOCC1
InChI	1/C18H19F3N6O2/c19-18(20,21)12-8-14(22)23-10-11(12)13-9-15(27-3-1-2-16(27)28)25-17(24-13)26-4-6-29-7-5-26/h8-10H,1-7H2,(H2,22,23)/f/h22H2
InChI_3D	1S/C18H19F3N6O2/c19-18(20,21)12-8-14(22)23-10-11(12)13-9-15(27-3-1-2-16(27)28)25-17(24-13)26-4-6-29-7-5-26/h8-10H,1-7H2,(H2,22,23)
AuxInfo	1/1/N:12,11,13,14,15,16,17,1,2,3,4,5,6,8,7,10,9,18,27,28,29,24,19,20,21,23,22,25,26/E:(4,5)(6,7)(19,20,21)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCNNNNNNOOFFFHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1s4;d2s4;s2;s1;;;s10;s11;s12;;;s14;s15;s5;s3d8;s6d9;d7s9;s7s10s13;s9s14s15;s8;d10;s16s17;s18;s18;s18;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s24;s24;/rC:-.8675,.4975,0;3.2515,.1241,0;.8675,1.5027,0;.8675,.4975,0;;2.3818,-.3797,0;4.1168,-.377,0;-.8675,1.5027,0;3.2513,-1.8808,0;5.0872,1.1191,0;6.0641,1.3324,0;6.5674,.4666,0;5.9013,-.2813,0;2.3903,-3.3821,0;4.1253,-3.3746,0;2.3947,-4.3873,0;4.1297,-4.3798,0;0,-1,0;0,2.0104,0;2.3774,-1.3846,0;4.1211,-1.377,0;4.9822,.1242,0;3.2557,-2.8808,0;-1.735,2.0001,0;4.3423,1.7863,0;3.2644,-4.8912,0;1,-1,0;-1,-1,0;0,-2,0;-1.3001,.2469,0;3.2515,.6241,0;1.3012,1.7514,0;6.5201,1.5375,0;5.9074,1.8072,0;6.9037,.0966,0;6.9708,.762,0;5.653,-.7153,0;6.3071,-.5733,0;2.2182,-2.9126,0;1.8982,-3.4705,0;4.6182,-3.4588,0;4.2934,-2.9037,0;1.9021,-4.3016,0;2.2238,-4.8572,0;4.3045,-4.8482,0;4.6215,-4.2898,0;-2.1673,1.7489,0;-1.7365,2.5001,0;
Duplicates	CHEMBL5187488
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187488.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187488.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187488.sdf