CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06061 (5635)

Formula C₁₆H₁₇FIN₃O₄

MW 461.23

InChIKey RWEVIPRMPFNTLO-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 2.2986

PSA 92.59

MR 99.1987

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.62446

PM7_Total_Energy_ev -4621.66158

PM7_Electronic_Energy_ev -33814.15847

PM7_Dipole_Debye 5.04647

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.811

PM7_LUMO_Energy_ev -0.998

PM7_COSMO_Area_square_ang 371.97

PM7_COSMO_Volue_cubic_ang 426.88

PM7_Electron_Affinity_ev 0.998

PM7_Ionization_Energy_ev 8.811

PM7_Energy_Gap_ev 7.813

PM7_Global_Hardness_ev 3.9065

PM7_Global_Softness_ev 0.2559836170485089

PM7_Chemical_Potential_ev -4.9045

PM7_Electronigativity_ev 4.9045

PM7_Back_Donation_Energy_ev -0.976625

PM7_Electrophilicity_ev 3.0787303532573915

OPENEYE_Name 2-(2-fluoro-4-iodo-anilino)-~{N}-(2-hydroxyethoxy)-1,5-dimethyl-6-oxo-pyridine-3-carboxamide

SMILES c1cc(cc(c1Nc2c(cc(c(=O)n2C)C)C(=O)NOCCO)F)I

Canonical_SMILES OCCONC(=O)c1cc(C)c(=O)n(c1Nc1ccc(cc1F)I)C

InChI 1/C16H17FIN3O4/c1-9-7-11(15(23)20-25-6-5-22)14(21(2)16(9)24)19-13-4-3-10(18)8-12(13)17/h3-4,7-8,19,22H,5-6H2,1-2H3,(H,20,23)/f/h20H

InChI_3D 1S/C16H17FIN3O4/c1-9-7-11(15(23)20-25-6-5-22)14(21(2)16(9)24)19-13-4-3-10(18)8-12(13)17/h3-4,7-8,19,22H,5-6H2,1-2H3,(H,20,23)

AuxInfo 1/1/N:13,14,2,1,15,16,7,3,9,6,8,5,4,10,12,11,24,25,18,19,17,22,21,20,23/F:m/rA:42nCCCCCCCCCCCCCCCCNNNOOOOFIHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s7;d7;d8;s9;s8;s9;;;s15;s10s11s14;s4s10;s12;d11;d12;s15;s16s19;s5;s6;s1;s2;s3;s7;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;s19;s22;/rC:-4.114,1.6206,0;-4.9831,1.1155,0;-4.1111,-.3845,0;-3.248,1.1207,0;-3.2421,.1207,0;-4.986,.1103,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;-2.5937,-3.505,0;-2.5952,-2.505,0;0,2.0104,0;-1.735,2.0001,0;-1.7313,-1.0038,0;1.735,2.0001,0;-2.5995,.495,0;-2.5923,-4.505,0;-2.5966,-1.505,0;-2.3739,-.3755,0;-5.8506,-.3922,0;-4.1148,2.1206,0;-5.4161,1.3655,0;-4.1082,-.8845,0;0,-.5,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-2.0937,-3.5043,0;-3.0937,-3.5057,0;-3.0952,-2.5057,0;-2.0952,-2.5043,0;-1.7365,2.5001,0;-1.298,-1.2531,0;-2.1589,-4.7544,0;

Duplicates DB06061

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06061.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06061.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06061.sdf

Formula	C₁₆H₁₇FIN₃O₄
MW	461.23
InChIKey	RWEVIPRMPFNTLO-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	2.2986
PSA	92.59
MR	99.1987
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.62446
PM7_Total_Energy_ev	-4621.66158
PM7_Electronic_Energy_ev	-33814.15847
PM7_Dipole_Debye	5.04647
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.811
PM7_LUMO_Energy_ev	-0.998
PM7_COSMO_Area_square_ang	371.97
PM7_COSMO_Volue_cubic_ang	426.88
PM7_Electron_Affinity_ev	0.998
PM7_Ionization_Energy_ev	8.811
PM7_Energy_Gap_ev	7.813
PM7_Global_Hardness_ev	3.9065
PM7_Global_Softness_ev	0.2559836170485089
PM7_Chemical_Potential_ev	-4.9045
PM7_Electronigativity_ev	4.9045
PM7_Back_Donation_Energy_ev	-0.976625
PM7_Electrophilicity_ev	3.0787303532573915
OPENEYE_Name	2-(2-fluoro-4-iodo-anilino)-~{N}-(2-hydroxyethoxy)-1,5-dimethyl-6-oxo-pyridine-3-carboxamide
SMILES	c1cc(cc(c1Nc2c(cc(c(=O)n2C)C)C(=O)NOCCO)F)I
Canonical_SMILES	OCCONC(=O)c1cc(C)c(=O)n(c1Nc1ccc(cc1F)I)C
InChI	1/C16H17FIN3O4/c1-9-7-11(15(23)20-25-6-5-22)14(21(2)16(9)24)19-13-4-3-10(18)8-12(13)17/h3-4,7-8,19,22H,5-6H2,1-2H3,(H,20,23)/f/h20H
InChI_3D	1S/C16H17FIN3O4/c1-9-7-11(15(23)20-25-6-5-22)14(21(2)16(9)24)19-13-4-3-10(18)8-12(13)17/h3-4,7-8,19,22H,5-6H2,1-2H3,(H,20,23)
AuxInfo	1/1/N:13,14,2,1,15,16,7,3,9,6,8,5,4,10,12,11,24,25,18,19,17,22,21,20,23/F:m/rA:42nCCCCCCCCCCCCCCCCNNNOOOOFIHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s7;d7;d8;s9;s8;s9;;;s15;s10s11s14;s4s10;s12;d11;d12;s15;s16s19;s5;s6;s1;s2;s3;s7;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;s19;s22;/rC:-4.114,1.6206,0;-4.9831,1.1155,0;-4.1111,-.3845,0;-3.248,1.1207,0;-3.2421,.1207,0;-4.986,.1103,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;-2.5937,-3.505,0;-2.5952,-2.505,0;0,2.0104,0;-1.735,2.0001,0;-1.7313,-1.0038,0;1.735,2.0001,0;-2.5995,.495,0;-2.5923,-4.505,0;-2.5966,-1.505,0;-2.3739,-.3755,0;-5.8506,-.3922,0;-4.1148,2.1206,0;-5.4161,1.3655,0;-4.1082,-.8845,0;0,-.5,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-2.0937,-3.5043,0;-3.0937,-3.5057,0;-3.0952,-2.5057,0;-2.0952,-2.5043,0;-1.7365,2.5001,0;-1.298,-1.2531,0;-2.1589,-4.7544,0;
Duplicates	DB06061
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06061.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06061.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06061.sdf