CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03202 (3473)

Formula C₁₉H₂₂F₃N₅O₅S

MW 489.47

InChIKey JWSWTHSJMGVOKE-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.84

logP 3.2621

PSA 161.63

MR 114.911

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -297.757

PM7_Total_Energy_ev -6612.306

PM7_Electronic_Energy_ev -55945.18714

PM7_Dipole_Debye 4.37795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.008

PM7_LUMO_Energy_ev -1.195

PM7_COSMO_Area_square_ang 411.93

PM7_COSMO_Volue_cubic_ang 527.39

PM7_Electron_Affinity_ev 1.195

PM7_Ionization_Energy_ev 9.008

PM7_Energy_Gap_ev 7.813

PM7_Global_Hardness_ev 3.9065

PM7_Global_Softness_ev 0.2559836170485089

PM7_Chemical_Potential_ev -5.1015

PM7_Electronigativity_ev 5.1015

PM7_Back_Donation_Energy_ev -0.976625

PM7_Electrophilicity_ev 3.3310255023678486

OPENEYE_Name 2-[2-(4-aminophenyl)-5-(methanesulfonamido)-6-oxo-pyrimidin-1-yl]-~{N}-[(1~{S})-3,3,3-trifluoro-1-isopropyl-2-oxo-propyl]acetamide

SMILES c1cc(ccc1c2ncc(c(=O)n2CC(=O)NC(C(=O)C(F)(F)F)C(C)C)NS(=O)(=O)C)N

Canonical_SMILES O=C(Cn1c(ncc(c1=O)NS(=O)(=O)C)c1ccc(cc1)N)N[C@H](C(=O)C(F)(F)F)C(C)C

InChI 1/C19H22F3N5O5S/c1-10(2)15(16(29)19(20,21)22)25-14(28)9-27-17(11-4-6-12(23)7-5-11)24-8-13(18(27)30)26-33(3,31)32/h4-8,10,15,26H,9,23H2,1-3H3,(H,25,28)/f/h25H

InChI_3D 1S/C19H22F3N5O5S/c1-10(2)15(16(29)19(20,21)22)25-14(28)9-27-17(11-4-6-12(23)7-5-11)24-8-13(18(27)30)26-33(3,31)32/h4-8,10,15,26H,9,23H2,1-3H3,(H,25,28)/t15-/m0/s1

AuxInfo 1/1/N:13,14,15,1,2,3,4,7,16,18,5,6,9,12,17,11,8,10,19,30,31,32,22,20,24,23,21,27,26,25,28,29,33/E:(1,2)(4,5)(6,7)(20,21,22)(31,32)/F:m/E:m/CRV:33.6/rA:55cCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;d7;s9;;;;;;s12;s11;s13s14s17;s11;s7d8;s8s10s16;s6;s9;s12s17;d10;d11;d12;;;s19;s19;s19;s15s23d28d29;s1;s2;s3;s4;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s22;s22;s23;s24;/rC:3.2529,2.8757,0;4.116,1.3707,0;4.1248,3.3758,0;4.988,1.8708,0;3.2529,1.8757,0;4.9968,2.8759,0;.8674,-.4976,0;1.7348,1.0051,0;;0,1.0051,0;-.9986,5.0126,0;.8674,3.5126,0;1.0014,6.0126,0;2.0014,5.0126,0;-1.5116,-2.8771,0;.8674,2.5126,0;.0014,5.0126,0;1.0014,5.0126,0;-1.4986,5.8786,0;1.7348,0,0;.8674,1.5126,0;5.8643,3.3734,0;-1.5143,-.8771,0;.0014,4.0126,0;-.8675,1.5026,0;-1.4986,4.1466,0;1.7334,4.0126,0;-.513,-1.8757,0;-2.5129,-1.8785,0;-.6326,6.3786,0;-2.3647,5.3786,0;-1.9986,6.7447,0;-1.513,-1.8771,0;2.8202,3.1264,0;4.1138,.8707,0;4.1248,3.8758,0;5.4195,1.6183,0;.8674,-.9976,0;.5014,6.0126,0;1.5014,6.0126,0;1.0014,6.5126,0;2.0014,4.5126,0;2.0014,5.5126,0;2.5014,5.0126,0;-2.0116,-2.8778,0;-1.0116,-2.8764,0;-1.5109,-3.3771,0;1.3674,2.5126,0;.3674,2.5126,0;.0014,5.5126,0;1.0014,4.5126,0;5.8657,3.8734,0;6.2966,3.1221,0;-1.9477,-.6277,0;-.4316,3.7626,0;

Duplicates DB03202

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03202.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03202.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03202.sdf

Formula	C₁₉H₂₂F₃N₅O₅S
MW	489.47
InChIKey	JWSWTHSJMGVOKE-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.84
logP	3.2621
PSA	161.63
MR	114.911
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-297.757
PM7_Total_Energy_ev	-6612.306
PM7_Electronic_Energy_ev	-55945.18714
PM7_Dipole_Debye	4.37795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.008
PM7_LUMO_Energy_ev	-1.195
PM7_COSMO_Area_square_ang	411.93
PM7_COSMO_Volue_cubic_ang	527.39
PM7_Electron_Affinity_ev	1.195
PM7_Ionization_Energy_ev	9.008
PM7_Energy_Gap_ev	7.813
PM7_Global_Hardness_ev	3.9065
PM7_Global_Softness_ev	0.2559836170485089
PM7_Chemical_Potential_ev	-5.1015
PM7_Electronigativity_ev	5.1015
PM7_Back_Donation_Energy_ev	-0.976625
PM7_Electrophilicity_ev	3.3310255023678486
OPENEYE_Name	2-[2-(4-aminophenyl)-5-(methanesulfonamido)-6-oxo-pyrimidin-1-yl]-~{N}-[(1~{S})-3,3,3-trifluoro-1-isopropyl-2-oxo-propyl]acetamide
SMILES	c1cc(ccc1c2ncc(c(=O)n2CC(=O)NC(C(=O)C(F)(F)F)C(C)C)NS(=O)(=O)C)N
Canonical_SMILES	O=C(Cn1c(ncc(c1=O)NS(=O)(=O)C)c1ccc(cc1)N)N[C@H](C(=O)C(F)(F)F)C(C)C
InChI	1/C19H22F3N5O5S/c1-10(2)15(16(29)19(20,21)22)25-14(28)9-27-17(11-4-6-12(23)7-5-11)24-8-13(18(27)30)26-33(3,31)32/h4-8,10,15,26H,9,23H2,1-3H3,(H,25,28)/f/h25H
InChI_3D	1S/C19H22F3N5O5S/c1-10(2)15(16(29)19(20,21)22)25-14(28)9-27-17(11-4-6-12(23)7-5-11)24-8-13(18(27)30)26-33(3,31)32/h4-8,10,15,26H,9,23H2,1-3H3,(H,25,28)/t15-/m0/s1
AuxInfo	1/1/N:13,14,15,1,2,3,4,7,16,18,5,6,9,12,17,11,8,10,19,30,31,32,22,20,24,23,21,27,26,25,28,29,33/E:(1,2)(4,5)(6,7)(20,21,22)(31,32)/F:m/E:m/CRV:33.6/rA:55cCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;d7;s9;;;;;;s12;s11;s13s14s17;s11;s7d8;s8s10s16;s6;s9;s12s17;d10;d11;d12;;;s19;s19;s19;s15s23d28d29;s1;s2;s3;s4;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s22;s22;s23;s24;/rC:3.2529,2.8757,0;4.116,1.3707,0;4.1248,3.3758,0;4.988,1.8708,0;3.2529,1.8757,0;4.9968,2.8759,0;.8674,-.4976,0;1.7348,1.0051,0;;0,1.0051,0;-.9986,5.0126,0;.8674,3.5126,0;1.0014,6.0126,0;2.0014,5.0126,0;-1.5116,-2.8771,0;.8674,2.5126,0;.0014,5.0126,0;1.0014,5.0126,0;-1.4986,5.8786,0;1.7348,0,0;.8674,1.5126,0;5.8643,3.3734,0;-1.5143,-.8771,0;.0014,4.0126,0;-.8675,1.5026,0;-1.4986,4.1466,0;1.7334,4.0126,0;-.513,-1.8757,0;-2.5129,-1.8785,0;-.6326,6.3786,0;-2.3647,5.3786,0;-1.9986,6.7447,0;-1.513,-1.8771,0;2.8202,3.1264,0;4.1138,.8707,0;4.1248,3.8758,0;5.4195,1.6183,0;.8674,-.9976,0;.5014,6.0126,0;1.5014,6.0126,0;1.0014,6.5126,0;2.0014,4.5126,0;2.0014,5.5126,0;2.5014,5.0126,0;-2.0116,-2.8778,0;-1.0116,-2.8764,0;-1.5109,-3.3771,0;1.3674,2.5126,0;.3674,2.5126,0;.0014,5.5126,0;1.0014,4.5126,0;5.8657,3.8734,0;6.2966,3.1221,0;-1.9477,-.6277,0;-.4316,3.7626,0;
Duplicates	DB03202
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03202.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03202.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03202.sdf