CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16114 (12841)

Formula C₁₇H₁₉FN₄O₅S

MW 410.42

InChIKey VNIWZCGZPBJWBI-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.64

logP 2.0217

PSA 129.98

MR 102.829

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.70086

PM7_Total_Energy_ev -5207.99619

PM7_Electronic_Energy_ev -41499.66607

PM7_Dipole_Debye 7.56885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.219

PM7_LUMO_Energy_ev -0.92

PM7_COSMO_Area_square_ang 361.01

PM7_COSMO_Volue_cubic_ang 447.91

PM7_Electron_Affinity_ev 0.92

PM7_Ionization_Energy_ev 9.219

PM7_Energy_Gap_ev 8.299

PM7_Global_Hardness_ev 4.1495

PM7_Global_Softness_ev 0.24099289070972407

PM7_Chemical_Potential_ev -5.0695

PM7_Electronigativity_ev 5.0695

PM7_Back_Donation_Energy_ev -1.037375

PM7_Electrophilicity_ev 3.096738191348355

OPENEYE_Name 2-[(2~{S})-1,1-dioxothiazinan-2-yl]-~{N}-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-pyrimidine-4-carboxamide

SMILES c1cc(ccc1CNC(=O)c2c(c(=O)n(c(n2)N3CCCCS3(=O)=O)C)O)F

Canonical_SMILES Fc1ccc(cc1)CNC(=O)c1nc(n(c(=O)c1O)C)N1CCCCS1(=O)=O

InChI 1/C17H19FN4O5S/c1-21-16(25)14(23)13(15(24)19-10-11-4-6-12(18)7-5-11)20-17(21)22-8-2-3-9-28(22,26)27/h4-7,23H,2-3,8-10H2,1H3,(H,19,24)/f/h19H

InChI_3D 1S/C17H19FN4O5S/c1-21-16(25)14(23)13(15(24)19-10-11-4-6-12(18)7-5-11)20-17(21)22-8-2-3-9-28(22,26)27/h4-7,23H,2-3,8-10H2,1H3,(H,19,24)

AuxInfo 1/1/N:16,12,13,1,2,3,4,14,15,17,5,6,8,7,11,9,10,27,21,18,19,20,26,23,22,24,25,28/E:(4,5)(6,7)(26,27)/F:m/E:m/CRV:28.6/rA:47nCCCCCCCCCCCCCCCCCNNNNOOOOOFSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;s8;;s12;s12;s13;;s5;s8d10;s9s10s16;s10s14;s11s17;d9;d11;;;s7;s6;s15s20d24d25;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s21;s26;/rC:2.6009,-4.4951,0;.8659,-4.4951,0;2.6009,-5.5003,0;.8659,-5.5003,0;1.7334,-3.9976,0;1.7334,-6.008,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;4.1203,3.3785,0;4.9878,2.881,0;3.2528,2.8809,0;4.9879,1.8758,0;.8674,2.5126,0;1.7334,-2.9976,0;1.7348,0,0;.8674,1.5126,0;3.2529,1.8757,0;1.7334,-1.9976,0;-.8675,1.5026,0;.0014,-1.9976,0;4.7647,.6033,0;3.4762,.6033,0;-.8653,-.5012,0;1.7334,-7.008,0;4.1204,1.3681,0;3.0336,-4.2445,0;.4333,-4.2445,0;3.0347,-5.749,0;.4322,-5.749,0;3.7992,3.7618,0;4.4413,3.7618,0;5.1579,3.3512,0;5.4803,2.7947,0;2.7603,2.7945,0;3.0827,3.3511,0;5.4801,1.9636,0;5.1608,1.4067,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;1.2334,-2.9976,0;2.2334,-2.9976,0;2.1664,-1.7476,0;-.8646,-1.0012,0;

Duplicates DB16114

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16114.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16114.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16114.sdf

Formula	C₁₇H₁₉FN₄O₅S
MW	410.42
InChIKey	VNIWZCGZPBJWBI-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.64
logP	2.0217
PSA	129.98
MR	102.829
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.70086
PM7_Total_Energy_ev	-5207.99619
PM7_Electronic_Energy_ev	-41499.66607
PM7_Dipole_Debye	7.56885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.219
PM7_LUMO_Energy_ev	-0.92
PM7_COSMO_Area_square_ang	361.01
PM7_COSMO_Volue_cubic_ang	447.91
PM7_Electron_Affinity_ev	0.92
PM7_Ionization_Energy_ev	9.219
PM7_Energy_Gap_ev	8.299
PM7_Global_Hardness_ev	4.1495
PM7_Global_Softness_ev	0.24099289070972407
PM7_Chemical_Potential_ev	-5.0695
PM7_Electronigativity_ev	5.0695
PM7_Back_Donation_Energy_ev	-1.037375
PM7_Electrophilicity_ev	3.096738191348355
OPENEYE_Name	2-[(2~{S})-1,1-dioxothiazinan-2-yl]-~{N}-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-pyrimidine-4-carboxamide
SMILES	c1cc(ccc1CNC(=O)c2c(c(=O)n(c(n2)N3CCCCS3(=O)=O)C)O)F
Canonical_SMILES	Fc1ccc(cc1)CNC(=O)c1nc(n(c(=O)c1O)C)N1CCCCS1(=O)=O
InChI	1/C17H19FN4O5S/c1-21-16(25)14(23)13(15(24)19-10-11-4-6-12(18)7-5-11)20-17(21)22-8-2-3-9-28(22,26)27/h4-7,23H,2-3,8-10H2,1H3,(H,19,24)/f/h19H
InChI_3D	1S/C17H19FN4O5S/c1-21-16(25)14(23)13(15(24)19-10-11-4-6-12(18)7-5-11)20-17(21)22-8-2-3-9-28(22,26)27/h4-7,23H,2-3,8-10H2,1H3,(H,19,24)
AuxInfo	1/1/N:16,12,13,1,2,3,4,14,15,17,5,6,8,7,11,9,10,27,21,18,19,20,26,23,22,24,25,28/E:(4,5)(6,7)(26,27)/F:m/E:m/CRV:28.6/rA:47nCCCCCCCCCCCCCCCCCNNNNOOOOOFSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;s8;;s12;s12;s13;;s5;s8d10;s9s10s16;s10s14;s11s17;d9;d11;;;s7;s6;s15s20d24d25;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s21;s26;/rC:2.6009,-4.4951,0;.8659,-4.4951,0;2.6009,-5.5003,0;.8659,-5.5003,0;1.7334,-3.9976,0;1.7334,-6.008,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;4.1203,3.3785,0;4.9878,2.881,0;3.2528,2.8809,0;4.9879,1.8758,0;.8674,2.5126,0;1.7334,-2.9976,0;1.7348,0,0;.8674,1.5126,0;3.2529,1.8757,0;1.7334,-1.9976,0;-.8675,1.5026,0;.0014,-1.9976,0;4.7647,.6033,0;3.4762,.6033,0;-.8653,-.5012,0;1.7334,-7.008,0;4.1204,1.3681,0;3.0336,-4.2445,0;.4333,-4.2445,0;3.0347,-5.749,0;.4322,-5.749,0;3.7992,3.7618,0;4.4413,3.7618,0;5.1579,3.3512,0;5.4803,2.7947,0;2.7603,2.7945,0;3.0827,3.3511,0;5.4801,1.9636,0;5.1608,1.4067,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;1.2334,-2.9976,0;2.2334,-2.9976,0;2.1664,-1.7476,0;-.8646,-1.0012,0;
Duplicates	DB16114
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16114.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16114.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16114.sdf