CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187418 (2529329)

Formula C₁₈H₂₀F₃N₇O₄

MW 455.4

InChIKey RLZVCLAEDYKXPN-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 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 -1.14

logP 1.79

PSA 139.82

MR 110.514

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.59947

PM7_Total_Energy_ev -6361.62765

PM7_Electronic_Energy_ev -53349.31637

PM7_Dipole_Debye 5.57837

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.149

PM7_LUMO_Energy_ev -1.282

PM7_COSMO_Area_square_ang 394.56

PM7_COSMO_Volue_cubic_ang 475.32

PM7_Electron_Affinity_ev 1.282

PM7_Ionization_Energy_ev 9.149

PM7_Energy_Gap_ev 7.867

PM7_Global_Hardness_ev 3.9335

PM7_Global_Softness_ev 0.25422651582560063

PM7_Chemical_Potential_ev -5.2155

PM7_Electronigativity_ev 5.2155

PM7_Back_Donation_Energy_ev -0.983375

PM7_Electrophilicity_ev 3.457663690097877

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

SMILES c1c(nc(nc1N2CCOCC2)N3C(=O)OCC3(C)CO)c4cnc(nc4C(F)(F)F)N

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

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

InChI_3D 1S/C18H20F3N7O4/c1-17(8-29)9-32-16(30)28(17)15-24-11(6-12(25-15)27-2-4-31-5-3-27)10-7-23-14(22)26-13(10)18(19,20)21/h6-7,29H,2-5,8-9H2,1H3,(H2,22,23,26)/t17-/m0/s1

AuxInfo 1/1/N:16,10,11,12,13,1,2,17,14,3,4,6,5,8,7,9,15,18,30,31,32,25,19,20,22,21,23,24,29,26,28,27/E:(2,3)(4,5)(19,20,21)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCNNNNNNNOOOOFFFHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1s3;s3;s1;;;;;;s10;s11;;s14;s15;s15;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;s16;s16;s16;s17;s17;s25;s25;s29;/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;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;2.3593,2.8741,0;3.1825,4.6125,0;-.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;4.3712,.4858,0;4.8399,2.2097,0;.8674,-3.508,0;3.0814,5.6074,0;-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;4.185,3.551,0;4.7952,3.2783,0;2.358,2.3741,0;1.8593,2.8754,0;2.3606,3.3741,0;2.685,4.562,0;3.6799,4.663,0;-4.5561,3.1247,0;-4.1221,3.8741,0;2.6254,5.8123,0;

Duplicates CHEMBL5187418

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187418.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187418.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187418.sdf

Formula	C₁₈H₂₀F₃N₇O₄
MW	455.4
InChIKey	RLZVCLAEDYKXPN-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	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	-1.14
logP	1.79
PSA	139.82
MR	110.514
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.59947
PM7_Total_Energy_ev	-6361.62765
PM7_Electronic_Energy_ev	-53349.31637
PM7_Dipole_Debye	5.57837
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.149
PM7_LUMO_Energy_ev	-1.282
PM7_COSMO_Area_square_ang	394.56
PM7_COSMO_Volue_cubic_ang	475.32
PM7_Electron_Affinity_ev	1.282
PM7_Ionization_Energy_ev	9.149
PM7_Energy_Gap_ev	7.867
PM7_Global_Hardness_ev	3.9335
PM7_Global_Softness_ev	0.25422651582560063
PM7_Chemical_Potential_ev	-5.2155
PM7_Electronigativity_ev	5.2155
PM7_Back_Donation_Energy_ev	-0.983375
PM7_Electrophilicity_ev	3.457663690097877
OPENEYE_Name	(4~{S})-3-[4-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-6-morpholino-pyrimidin-2-yl]-4-(hydroxymethyl)-4-methyl-oxazolidin-2-one
SMILES	c1c(nc(nc1N2CCOCC2)N3C(=O)OCC3(C)CO)c4cnc(nc4C(F)(F)F)N
Canonical_SMILES	OC[C@@]1(C)COC(=O)N1c1nc(cc(n1)c1cnc(nc1C(F)(F)F)N)N1CCOCC1
InChI	1/C18H20F3N7O4/c1-17(8-29)9-32-16(30)28(17)15-24-11(6-12(25-15)27-2-4-31-5-3-27)10-7-23-14(22)26-13(10)18(19,20)21/h6-7,29H,2-5,8-9H2,1H3,(H2,22,23,26)/f/h22H2
InChI_3D	1S/C18H20F3N7O4/c1-17(8-29)9-32-16(30)28(17)15-24-11(6-12(25-15)27-2-4-31-5-3-27)10-7-23-14(22)26-13(10)18(19,20)21/h6-7,29H,2-5,8-9H2,1H3,(H2,22,23,26)/t17-/m0/s1
AuxInfo	1/1/N:16,10,11,12,13,1,2,17,14,3,4,6,5,8,7,9,15,18,30,31,32,25,19,20,22,21,23,24,29,26,28,27/E:(2,3)(4,5)(19,20,21)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCNNNNNNNOOOOFFFHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1s3;s3;s1;;;;;;s10;s11;;s14;s15;s15;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;s16;s16;s16;s17;s17;s25;s25;s29;/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;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;2.3593,2.8741,0;3.1825,4.6125,0;-.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;4.3712,.4858,0;4.8399,2.2097,0;.8674,-3.508,0;3.0814,5.6074,0;-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;4.185,3.551,0;4.7952,3.2783,0;2.358,2.3741,0;1.8593,2.8754,0;2.3606,3.3741,0;2.685,4.562,0;3.6799,4.663,0;-4.5561,3.1247,0;-4.1221,3.8741,0;2.6254,5.8123,0;
Duplicates	CHEMBL5187418
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187418.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187418.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187418.sdf