CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197306 (2540169)

Formula C₁₈H₂₀F₃N₇O₄

MW 455.4

InChIKey XFKOXIGTBKSZKN-MRSUPTMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 11

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -0.99

logP 1.7884

PSA 139.82

MR 110.476

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.91582

PM7_Total_Energy_ev -6361.59335

PM7_Electronic_Energy_ev -53190.51581

PM7_Dipole_Debye 4.31554

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.974

PM7_LUMO_Energy_ev -1.18

PM7_COSMO_Area_square_ang 396.78

PM7_COSMO_Volue_cubic_ang 473.8

PM7_Electron_Affinity_ev 1.18

PM7_Ionization_Energy_ev 8.974

PM7_Energy_Gap_ev 7.794

PM7_Global_Hardness_ev 3.897

PM7_Global_Softness_ev 0.25660764690787785

PM7_Chemical_Potential_ev -5.077

PM7_Electronigativity_ev 5.077

PM7_Back_Donation_Energy_ev -0.97425

PM7_Electrophilicity_ev 3.3071502437772646

OPENEYE_Name (4~{S})-3-[4-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-6-morpholino-pyrimidin-2-yl]-4-[(1~{S})-1-hydroxyethyl]oxazolidin-2-one

SMILES c1c(nc(nc1N2CCOCC2)N3C(=O)OCC3C(C)O)c4cnc(nc4C(F)(F)F)N

Canonical_SMILES C[C@@H]([C@@H]1COC(=O)N1c1nc(cc(n1)c1cnc(nc1C(F)(F)F)N)N1CCOCC1)O

InChI 1/C18H20F3N7O4/c1-9(29)12-8-32-17(30)28(12)16-24-11(6-13(25-16)27-2-4-31-5-3-27)10-7-23-15(22)26-14(10)18(19,20)21/h6-7,9,12,29H,2-5,8H2,1H3,(H2,22,23,26)/f/h22H2

InChI_3D 1S/C18H20F3N7O4/c1-9(29)12-8-32-17(30)28(12)16-24-11(6-13(25-16)27-2-4-31-5-3-27)10-7-23-15(22)26-14(10)18(19,20)21/h6-7,9,12,29H,2-5,8H2,1H3,(H2,22,23,26)/t9-,12-/m0/s1

AuxInfo 1/1/N:16,10,11,12,13,1,2,14,17,3,4,15,6,5,8,7,9,18,30,31,32,25,19,20,22,21,23,24,29,26,28,27/E:(2,3)(4,5)(19,20,21)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCNNNNNNNOOOOFFFHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1s3;s3;s1;;;;;;s10;s11;;s14;;s15s16;s5;s2d8;s4d7;d5s8;d6s7;s6s10s11;s7s9s15;s8;d9;s9s14;s12s13;s17;s18;s18;s18;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s25;s25;s29;/rC:;-1.5224,2.8808,0;-1.5181,1.8757,0;0,1.0051,0;-2.3833,1.3744,0;.8674,-.4976,0;1.7348,1.0051,0;-3.2571,2.8734,0;4.1663,1.4646,0;1.7349,-1.9951,0;-.0001,-1.9951,0;1.7349,-3.0003,0;-.0001,-3.0003,0;4.3384,3.0751,0;3.3593,2.8714,0;.6093,2.8787,0;1.6093,2.8761,0;-2.3791,.3744,0;-2.3919,3.3846,0;.8674,1.5126,0;-3.2529,1.8683,0;1.7348,0,0;.8674,-1.4976,0;3.2529,1.8757,0;-4.7789,3.7375,0;4.3712,.4858,0;4.8399,2.2097,0;.8674,-3.508,0;1.6119,3.876,0;-3.3791,.3702,0;-1.3791,.3787,0;-2.3748,-.6256,0;-.4327,-.2506,0;-1.0897,3.1314,0;1.905,-1.5249,0;2.2274,-2.0814,0;-.4926,-2.0814,0;-.1702,-1.5249,0;2.2271,-2.9125,0;1.9078,-3.4695,0;-.173,-3.4695,0;-.4923,-2.9125,0;4.185,3.551,0;4.7952,3.2783,0;3.3088,3.3689,0;.6106,3.3787,0;.1093,2.88,0;.608,2.3787,0;1.608,2.3761,0;-4.7825,4.2375,0;-5.2101,3.4844,0;2.0456,4.1249,0;

Duplicates CHEMBL5197306

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197306.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197306.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197306.sdf

Formula	C₁₈H₂₀F₃N₇O₄
MW	455.4
InChIKey	XFKOXIGTBKSZKN-MRSUPTMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	11
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-0.99
logP	1.7884
PSA	139.82
MR	110.476
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.91582
PM7_Total_Energy_ev	-6361.59335
PM7_Electronic_Energy_ev	-53190.51581
PM7_Dipole_Debye	4.31554
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.974
PM7_LUMO_Energy_ev	-1.18
PM7_COSMO_Area_square_ang	396.78
PM7_COSMO_Volue_cubic_ang	473.8
PM7_Electron_Affinity_ev	1.18
PM7_Ionization_Energy_ev	8.974
PM7_Energy_Gap_ev	7.794
PM7_Global_Hardness_ev	3.897
PM7_Global_Softness_ev	0.25660764690787785
PM7_Chemical_Potential_ev	-5.077
PM7_Electronigativity_ev	5.077
PM7_Back_Donation_Energy_ev	-0.97425
PM7_Electrophilicity_ev	3.3071502437772646
OPENEYE_Name	(4~{S})-3-[4-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-6-morpholino-pyrimidin-2-yl]-4-[(1~{S})-1-hydroxyethyl]oxazolidin-2-one
SMILES	c1c(nc(nc1N2CCOCC2)N3C(=O)OCC3C(C)O)c4cnc(nc4C(F)(F)F)N
Canonical_SMILES	C[C@@H]([C@@H]1COC(=O)N1c1nc(cc(n1)c1cnc(nc1C(F)(F)F)N)N1CCOCC1)O
InChI	1/C18H20F3N7O4/c1-9(29)12-8-32-17(30)28(12)16-24-11(6-13(25-16)27-2-4-31-5-3-27)10-7-23-15(22)26-14(10)18(19,20)21/h6-7,9,12,29H,2-5,8H2,1H3,(H2,22,23,26)/f/h22H2
InChI_3D	1S/C18H20F3N7O4/c1-9(29)12-8-32-17(30)28(12)16-24-11(6-13(25-16)27-2-4-31-5-3-27)10-7-23-15(22)26-14(10)18(19,20)21/h6-7,9,12,29H,2-5,8H2,1H3,(H2,22,23,26)/t9-,12-/m0/s1
AuxInfo	1/1/N:16,10,11,12,13,1,2,14,17,3,4,15,6,5,8,7,9,18,30,31,32,25,19,20,22,21,23,24,29,26,28,27/E:(2,3)(4,5)(19,20,21)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCNNNNNNNOOOOFFFHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1s3;s3;s1;;;;;;s10;s11;;s14;;s15s16;s5;s2d8;s4d7;d5s8;d6s7;s6s10s11;s7s9s15;s8;d9;s9s14;s12s13;s17;s18;s18;s18;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s25;s25;s29;/rC:;-1.5224,2.8808,0;-1.5181,1.8757,0;0,1.0051,0;-2.3833,1.3744,0;.8674,-.4976,0;1.7348,1.0051,0;-3.2571,2.8734,0;4.1663,1.4646,0;1.7349,-1.9951,0;-.0001,-1.9951,0;1.7349,-3.0003,0;-.0001,-3.0003,0;4.3384,3.0751,0;3.3593,2.8714,0;.6093,2.8787,0;1.6093,2.8761,0;-2.3791,.3744,0;-2.3919,3.3846,0;.8674,1.5126,0;-3.2529,1.8683,0;1.7348,0,0;.8674,-1.4976,0;3.2529,1.8757,0;-4.7789,3.7375,0;4.3712,.4858,0;4.8399,2.2097,0;.8674,-3.508,0;1.6119,3.876,0;-3.3791,.3702,0;-1.3791,.3787,0;-2.3748,-.6256,0;-.4327,-.2506,0;-1.0897,3.1314,0;1.905,-1.5249,0;2.2274,-2.0814,0;-.4926,-2.0814,0;-.1702,-1.5249,0;2.2271,-2.9125,0;1.9078,-3.4695,0;-.173,-3.4695,0;-.4923,-2.9125,0;4.185,3.551,0;4.7952,3.2783,0;3.3088,3.3689,0;.6106,3.3787,0;.1093,2.88,0;.608,2.3787,0;1.608,2.3761,0;-4.7825,4.2375,0;-5.2101,3.4844,0;2.0456,4.1249,0;
Duplicates	CHEMBL5197306
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197306.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197306.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197306.sdf