CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192317 (2534691)

Formula C₂₃H₂₂F₃N₇O₂

MW 485.47

InChIKey DAVMGHKVRIVQHK-XRJCTRHONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.65

logP 4.199

PSA 100.71

MR 132.676

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.45828

PM7_Total_Energy_ev -6412.18688

PM7_Electronic_Energy_ev -54818.02102

PM7_Dipole_Debye 5.45657

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.714

PM7_LUMO_Energy_ev -1.028

PM7_COSMO_Area_square_ang 449.57

PM7_COSMO_Volue_cubic_ang 526.11

PM7_Electron_Affinity_ev 1.028

PM7_Ionization_Energy_ev 8.714

PM7_Energy_Gap_ev 7.686

PM7_Global_Hardness_ev 3.843

PM7_Global_Softness_ev 0.2602133749674733

PM7_Chemical_Potential_ev -4.871

PM7_Electronigativity_ev 4.871

PM7_Back_Donation_Energy_ev -0.96075

PM7_Electrophilicity_ev 3.0869946656258134

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

SMILES c1ccc(cc1)N2C(=O)N(CC2)c3cc(nc(n3)N4CCOCC4)c5cnc(cc5C(F)(F)F)N

Canonical_SMILES O=C1N(CCN1c1nc(nc(c1)c1cnc(cc1C(F)(F)F)N)N1CCOCC1)c1ccccc1

InChI 1/C23H22F3N7O2/c24-23(25,26)17-12-19(27)28-14-16(17)18-13-20(30-21(29-18)31-8-10-35-11-9-31)33-7-6-32(22(33)34)15-4-2-1-3-5-15/h1-5,12-14H,6-11H2,(H2,27,28)/f/h27H2

InChI_3D 1S/C23H22F3N7O2/c24-23(25,26)17-12-19(27)28-14-16(17)18-13-20(30-21(29-18)31-8-10-35-11-9-31)33-7-6-32(22(33)34)15-4-2-1-3-5-15/h1-5,12-14H,6-11H2,(H2,27,28)

AuxInfo 1/1/N:1,2,3,4,5,17,18,19,20,21,22,6,7,8,11,9,10,12,14,13,15,16,23,33,34,35,30,24,25,26,29,27,28,31,32/E:(2,3)(4,5)(8,9)(10,11)(24,25,26)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d8;d6s9;d4s5;d7s9;s7;s6;;;;s17;;;s19;s20;s10;s8d14;s12d15;d13s15;s11s16s17;s13s16s18;s15s19s20;s14;d16;s21s22;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s30;s30;/rC:9.5626,.1642,0;9.1547,1.0773,0;8.9805,-.6489,0;8.1546,1.1783,0;7.9804,-.548,0;-.8675,.4975,0;3.2515,.1241,0;.8675,1.5027,0;.8675,.4975,0;;7.5624,.3661,0;2.3818,-.3797,0;4.1168,-.377,0;-.8675,1.5027,0;3.2513,-1.8808,0;5.9011,-.2813,0;6.0642,1.3323,0;5.0872,1.1189,0;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;6.5674,.4666,0;4.9822,.1242,0;3.2557,-2.8808,0;-1.735,2.0001,0;6.1132,-1.2585,0;3.2644,-4.8912,0;1,-1,0;-1,-1,0;0,-2,0;10.0601,.114,0;9.4476,1.4826,0;9.1864,-1.1046,0;7.9507,1.6348,0;7.6893,-.9545,0;-1.3001,.2469,0;3.2515,.6241,0;1.3012,1.7514,0;6.5201,1.5375,0;5.9074,1.8071,0;5.0331,1.616,0;4.5872,1.1181,0;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 CHEMBL5192317

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192317.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192317.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192317.sdf

Formula	C₂₃H₂₂F₃N₇O₂
MW	485.47
InChIKey	DAVMGHKVRIVQHK-XRJCTRHONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.65
logP	4.199
PSA	100.71
MR	132.676
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.45828
PM7_Total_Energy_ev	-6412.18688
PM7_Electronic_Energy_ev	-54818.02102
PM7_Dipole_Debye	5.45657
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.714
PM7_LUMO_Energy_ev	-1.028
PM7_COSMO_Area_square_ang	449.57
PM7_COSMO_Volue_cubic_ang	526.11
PM7_Electron_Affinity_ev	1.028
PM7_Ionization_Energy_ev	8.714
PM7_Energy_Gap_ev	7.686
PM7_Global_Hardness_ev	3.843
PM7_Global_Softness_ev	0.2602133749674733
PM7_Chemical_Potential_ev	-4.871
PM7_Electronigativity_ev	4.871
PM7_Back_Donation_Energy_ev	-0.96075
PM7_Electrophilicity_ev	3.0869946656258134
OPENEYE_Name	1-[6-[6-amino-4-(trifluoromethyl)-3-pyridyl]-2-morpholino-pyrimidin-4-yl]-3-phenyl-imidazolidin-2-one
SMILES	c1ccc(cc1)N2C(=O)N(CC2)c3cc(nc(n3)N4CCOCC4)c5cnc(cc5C(F)(F)F)N
Canonical_SMILES	O=C1N(CCN1c1nc(nc(c1)c1cnc(cc1C(F)(F)F)N)N1CCOCC1)c1ccccc1
InChI	1/C23H22F3N7O2/c24-23(25,26)17-12-19(27)28-14-16(17)18-13-20(30-21(29-18)31-8-10-35-11-9-31)33-7-6-32(22(33)34)15-4-2-1-3-5-15/h1-5,12-14H,6-11H2,(H2,27,28)/f/h27H2
InChI_3D	1S/C23H22F3N7O2/c24-23(25,26)17-12-19(27)28-14-16(17)18-13-20(30-21(29-18)31-8-10-35-11-9-31)33-7-6-32(22(33)34)15-4-2-1-3-5-15/h1-5,12-14H,6-11H2,(H2,27,28)
AuxInfo	1/1/N:1,2,3,4,5,17,18,19,20,21,22,6,7,8,11,9,10,12,14,13,15,16,23,33,34,35,30,24,25,26,29,27,28,31,32/E:(2,3)(4,5)(8,9)(10,11)(24,25,26)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d8;d6s9;d4s5;d7s9;s7;s6;;;;s17;;;s19;s20;s10;s8d14;s12d15;d13s15;s11s16s17;s13s16s18;s15s19s20;s14;d16;s21s22;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s30;s30;/rC:9.5626,.1642,0;9.1547,1.0773,0;8.9805,-.6489,0;8.1546,1.1783,0;7.9804,-.548,0;-.8675,.4975,0;3.2515,.1241,0;.8675,1.5027,0;.8675,.4975,0;;7.5624,.3661,0;2.3818,-.3797,0;4.1168,-.377,0;-.8675,1.5027,0;3.2513,-1.8808,0;5.9011,-.2813,0;6.0642,1.3323,0;5.0872,1.1189,0;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;6.5674,.4666,0;4.9822,.1242,0;3.2557,-2.8808,0;-1.735,2.0001,0;6.1132,-1.2585,0;3.2644,-4.8912,0;1,-1,0;-1,-1,0;0,-2,0;10.0601,.114,0;9.4476,1.4826,0;9.1864,-1.1046,0;7.9507,1.6348,0;7.6893,-.9545,0;-1.3001,.2469,0;3.2515,.6241,0;1.3012,1.7514,0;6.5201,1.5375,0;5.9074,1.8071,0;5.0331,1.616,0;4.5872,1.1181,0;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	CHEMBL5192317
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192317.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192317.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192317.sdf