CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199826 (2542824)

Formula C₁₉H₂₂F₃N₇O₄

MW 469.43

InChIKey OMMNSAMDSYRNEF-TWSYTRIPNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

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 -0.6

logP 2.1785

PSA 139.82

MR 115.321

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.02652

PM7_Total_Energy_ev -6511.67752

PM7_Electronic_Energy_ev -55657.94239

PM7_Dipole_Debye 4.60934

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.913

PM7_LUMO_Energy_ev -1.101

PM7_COSMO_Area_square_ang 416.98

PM7_COSMO_Volue_cubic_ang 497.28

PM7_Electron_Affinity_ev 1.101

PM7_Ionization_Energy_ev 8.913

PM7_Energy_Gap_ev 7.812

PM7_Global_Hardness_ev 3.906

PM7_Global_Softness_ev 0.2560163850486431

PM7_Chemical_Potential_ev -5.007

PM7_Electronigativity_ev 5.007

PM7_Back_Donation_Energy_ev -0.9765

PM7_Electrophilicity_ev 3.209171658986175

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

SMILES c1c(nc(nc1N2CCOCC2)N3C(=O)OC(C3CO)(C)C)c4cnc(nc4C(F)(F)F)N

Canonical_SMILES OC[C@@H]1N(C(=O)OC1(C)C)c1nc(cc(n1)c1cnc(nc1C(F)(F)F)N)N1CCOCC1

InChI 1/C19H22F3N7O4/c1-18(2)12(9-30)29(17(31)33-18)16-25-11(7-13(26-16)28-3-5-32-6-4-28)10-8-24-15(23)27-14(10)19(20,21)22/h7-8,12,30H,3-6,9H2,1-2H3,(H2,23,24,27)/f/h23H2

InChI_3D 1S/C19H22F3N7O4/c1-18(2)12(9-30)29(17(31)33-18)16-25-11(7-13(26-16)28-3-5-32-6-4-28)10-8-24-15(23)27-14(10)19(20,21)22/h7-8,12,30H,3-6,9H2,1-2H3,(H2,23,24,27)/t12-/m0/s1

AuxInfo 1/1/N:16,17,10,11,12,13,1,2,18,3,4,14,6,5,8,7,9,15,19,31,32,33,26,20,21,23,22,24,25,30,27,29,28/E:(1,2)(3,4)(5,6)(20,21,22)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1s3;s3;s1;;;;;;s10;s11;;s14;s15;s15;s14;s5;s2d8;s4d7;d5s8;d6s7;s6s10s11;s7s9s14;s8;d9;s9s15;s12s13;s18;s19;s19;s19;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s26;s26;s30;/rC:;-2.3878,1.3719,0;-1.5181,1.8757,0;0,1.0051,0;-1.5223,2.8757,0;.8674,-.4976,0;1.7348,1.0051,0;-3.2574,2.8729,0;3.3593,2.8717,0;1.7349,-1.9951,0;-.0001,-1.9951,0;1.7349,-3.0003,0;-.0001,-3.0003,0;4.166,1.4647,0;4.8362,2.207,0;6.0028,.9025,0;5.6484,2.7903,0;3.2863,-.0481,0;-.6571,3.377,0;-3.2617,1.868,0;.8674,1.5126,0;-2.3877,3.3768,0;1.7348,0,0;.8674,-1.4976,0;3.2529,1.8757,0;-4.1227,3.3741,0;2.618,3.5428,0;4.3426,3.0769,0;.8674,-3.508,0;2.7835,-.9125,0;-1.1584,4.2423,0;-.1558,2.5117,0;.2082,3.8783,0;-.4327,-.2506,0;-2.3856,.8719,0;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;4.5699,1.1699,0;5.63,.5692,0;6.3755,1.2358,0;6.3361,.5298,0;5.9401,2.3842,0;5.3567,3.1964,0;6.0545,3.082,0;3.7185,-.2994,0;2.8541,.2033,0;-4.5561,3.1247,0;-4.1221,3.8741,0;3.0322,-1.3463,0;

Duplicates CHEMBL5199826

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199826.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199826.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199826.sdf

Formula	C₁₉H₂₂F₃N₇O₄
MW	469.43
InChIKey	OMMNSAMDSYRNEF-TWSYTRIPNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
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	-0.6
logP	2.1785
PSA	139.82
MR	115.321
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.02652
PM7_Total_Energy_ev	-6511.67752
PM7_Electronic_Energy_ev	-55657.94239
PM7_Dipole_Debye	4.60934
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.913
PM7_LUMO_Energy_ev	-1.101
PM7_COSMO_Area_square_ang	416.98
PM7_COSMO_Volue_cubic_ang	497.28
PM7_Electron_Affinity_ev	1.101
PM7_Ionization_Energy_ev	8.913
PM7_Energy_Gap_ev	7.812
PM7_Global_Hardness_ev	3.906
PM7_Global_Softness_ev	0.2560163850486431
PM7_Chemical_Potential_ev	-5.007
PM7_Electronigativity_ev	5.007
PM7_Back_Donation_Energy_ev	-0.9765
PM7_Electrophilicity_ev	3.209171658986175
OPENEYE_Name	(4~{S})-3-[4-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-6-morpholino-pyrimidin-2-yl]-4-(hydroxymethyl)-5,5-dimethyl-oxazolidin-2-one
SMILES	c1c(nc(nc1N2CCOCC2)N3C(=O)OC(C3CO)(C)C)c4cnc(nc4C(F)(F)F)N
Canonical_SMILES	OC[C@@H]1N(C(=O)OC1(C)C)c1nc(cc(n1)c1cnc(nc1C(F)(F)F)N)N1CCOCC1
InChI	1/C19H22F3N7O4/c1-18(2)12(9-30)29(17(31)33-18)16-25-11(7-13(26-16)28-3-5-32-6-4-28)10-8-24-15(23)27-14(10)19(20,21)22/h7-8,12,30H,3-6,9H2,1-2H3,(H2,23,24,27)/f/h23H2
InChI_3D	1S/C19H22F3N7O4/c1-18(2)12(9-30)29(17(31)33-18)16-25-11(7-13(26-16)28-3-5-32-6-4-28)10-8-24-15(23)27-14(10)19(20,21)22/h7-8,12,30H,3-6,9H2,1-2H3,(H2,23,24,27)/t12-/m0/s1
AuxInfo	1/1/N:16,17,10,11,12,13,1,2,18,3,4,14,6,5,8,7,9,15,19,31,32,33,26,20,21,23,22,24,25,30,27,29,28/E:(1,2)(3,4)(5,6)(20,21,22)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1s3;s3;s1;;;;;;s10;s11;;s14;s15;s15;s14;s5;s2d8;s4d7;d5s8;d6s7;s6s10s11;s7s9s14;s8;d9;s9s15;s12s13;s18;s19;s19;s19;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s26;s26;s30;/rC:;-2.3878,1.3719,0;-1.5181,1.8757,0;0,1.0051,0;-1.5223,2.8757,0;.8674,-.4976,0;1.7348,1.0051,0;-3.2574,2.8729,0;3.3593,2.8717,0;1.7349,-1.9951,0;-.0001,-1.9951,0;1.7349,-3.0003,0;-.0001,-3.0003,0;4.166,1.4647,0;4.8362,2.207,0;6.0028,.9025,0;5.6484,2.7903,0;3.2863,-.0481,0;-.6571,3.377,0;-3.2617,1.868,0;.8674,1.5126,0;-2.3877,3.3768,0;1.7348,0,0;.8674,-1.4976,0;3.2529,1.8757,0;-4.1227,3.3741,0;2.618,3.5428,0;4.3426,3.0769,0;.8674,-3.508,0;2.7835,-.9125,0;-1.1584,4.2423,0;-.1558,2.5117,0;.2082,3.8783,0;-.4327,-.2506,0;-2.3856,.8719,0;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;4.5699,1.1699,0;5.63,.5692,0;6.3755,1.2358,0;6.3361,.5298,0;5.9401,2.3842,0;5.3567,3.1964,0;6.0545,3.082,0;3.7185,-.2994,0;2.8541,.2033,0;-4.5561,3.1247,0;-4.1221,3.8741,0;3.0322,-1.3463,0;
Duplicates	CHEMBL5199826
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199826.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199826.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199826.sdf