CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185811 (2527613)

Formula C₁₇H₁₇F₃N₆O₃

MW 410.36

InChIKey LDYBUACKYNEFHT-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 3

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 0.26

logP 2.644

PSA 106.7

MR 101.905

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.72629

PM7_Total_Energy_ev -5717.01397

PM7_Electronic_Energy_ev -43938.38322

PM7_Dipole_Debye 6.42911

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.856

PM7_LUMO_Energy_ev -1.092

PM7_COSMO_Area_square_ang 370.71

PM7_COSMO_Volue_cubic_ang 426.54

PM7_Electron_Affinity_ev 1.092

PM7_Ionization_Energy_ev 8.856

PM7_Energy_Gap_ev 7.764

PM7_Global_Hardness_ev 3.882

PM7_Global_Softness_ev 0.2575991756826378

PM7_Chemical_Potential_ev -4.974

PM7_Electronigativity_ev 4.974

PM7_Back_Donation_Energy_ev -0.9705

PM7_Electrophilicity_ev 3.1865888717156103

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

SMILES c1c(c(cnc1N)c2cc(nc(n2)N3CCOCC3)N4C(=O)OCC4)C(F)(F)F

Canonical_SMILES Nc1ncc(c(c1)C(F)(F)F)c1nc(nc(c1)N1CCOC1=O)N1CCOCC1

InChI 1/C17H17F3N6O3/c18-17(19,20)11-7-13(21)22-9-10(11)12-8-14(26-3-6-29-16(26)27)24-15(23-12)25-1-4-28-5-2-25/h7-9H,1-6H2,(H2,21,22)/f/h21H2

InChI_3D 1S/C17H17F3N6O3/c18-17(19,20)11-7-13(21)22-9-10(11)12-8-14(26-3-6-29-16(26)27)24-15(23-12)25-1-4-28-5-2-25/h7-9H,1-6H2,(H2,21,22)

AuxInfo 1/1/N:12,13,11,15,16,14,1,2,3,4,5,6,8,7,9,10,17,27,28,29,23,18,19,20,22,21,24,26,25/E:(1,2)(4,5)(18,19,20)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCNNNNNNOOOFFFHHHHHHHHHHHHHHHHH/rB:;;d3;d1s4;d2s4;s2;s1;;;;;;s11;s12;s13;s5;s3d8;s6d9;d7s9;s7s10s11;s9s12s13;s8;d10;s10s14;s15s16;s17;s17;s17;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s23;s23;/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;5.0843,1.1206,0;5.8971,-.2828,0;2.3903,-3.3821,0;4.1253,-3.3746,0;6.5641,.4623,0;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;4.34,1.7885,0;6.0666,1.3301,0;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;5.6476,-.7161,0;6.3022,-.5759,0;2.2182,-2.9126,0;1.8982,-3.4705,0;4.6182,-3.4588,0;4.2934,-2.9037,0;6.899,.091,0;6.9689,.7557,0;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 CHEMBL5185811

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185811.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185811.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185811.sdf

Formula	C₁₇H₁₇F₃N₆O₃
MW	410.36
InChIKey	LDYBUACKYNEFHT-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	3
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	0.26
logP	2.644
PSA	106.7
MR	101.905
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.72629
PM7_Total_Energy_ev	-5717.01397
PM7_Electronic_Energy_ev	-43938.38322
PM7_Dipole_Debye	6.42911
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.856
PM7_LUMO_Energy_ev	-1.092
PM7_COSMO_Area_square_ang	370.71
PM7_COSMO_Volue_cubic_ang	426.54
PM7_Electron_Affinity_ev	1.092
PM7_Ionization_Energy_ev	8.856
PM7_Energy_Gap_ev	7.764
PM7_Global_Hardness_ev	3.882
PM7_Global_Softness_ev	0.2575991756826378
PM7_Chemical_Potential_ev	-4.974
PM7_Electronigativity_ev	4.974
PM7_Back_Donation_Energy_ev	-0.9705
PM7_Electrophilicity_ev	3.1865888717156103
OPENEYE_Name	3-[6-[6-amino-4-(trifluoromethyl)-3-pyridyl]-2-morpholino-pyrimidin-4-yl]oxazolidin-2-one
SMILES	c1c(c(cnc1N)c2cc(nc(n2)N3CCOCC3)N4C(=O)OCC4)C(F)(F)F
Canonical_SMILES	Nc1ncc(c(c1)C(F)(F)F)c1nc(nc(c1)N1CCOC1=O)N1CCOCC1
InChI	1/C17H17F3N6O3/c18-17(19,20)11-7-13(21)22-9-10(11)12-8-14(26-3-6-29-16(26)27)24-15(23-12)25-1-4-28-5-2-25/h7-9H,1-6H2,(H2,21,22)/f/h21H2
InChI_3D	1S/C17H17F3N6O3/c18-17(19,20)11-7-13(21)22-9-10(11)12-8-14(26-3-6-29-16(26)27)24-15(23-12)25-1-4-28-5-2-25/h7-9H,1-6H2,(H2,21,22)
AuxInfo	1/1/N:12,13,11,15,16,14,1,2,3,4,5,6,8,7,9,10,17,27,28,29,23,18,19,20,22,21,24,26,25/E:(1,2)(4,5)(18,19,20)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCNNNNNNOOOFFFHHHHHHHHHHHHHHHHH/rB:;;d3;d1s4;d2s4;s2;s1;;;;;;s11;s12;s13;s5;s3d8;s6d9;d7s9;s7s10s11;s9s12s13;s8;d10;s10s14;s15s16;s17;s17;s17;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s23;s23;/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;5.0843,1.1206,0;5.8971,-.2828,0;2.3903,-3.3821,0;4.1253,-3.3746,0;6.5641,.4623,0;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;4.34,1.7885,0;6.0666,1.3301,0;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;5.6476,-.7161,0;6.3022,-.5759,0;2.2182,-2.9126,0;1.8982,-3.4705,0;4.6182,-3.4588,0;4.2934,-2.9037,0;6.899,.091,0;6.9689,.7557,0;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	CHEMBL5185811
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185811.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185811.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185811.sdf