CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06623 (5963)

Formula C₁₅H₁₇FN₄O₂

MW 304.32

InChIKey JUUFBMODXQKSTD-CYGWQOGRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 3.7106

PSA 89.27

MR 82.9858

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.0627

PM7_Total_Energy_ev -3872.99731

PM7_Electronic_Energy_ev -25098.01344

PM7_Dipole_Debye 2.70587

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.222

PM7_LUMO_Energy_ev -0.369

PM7_COSMO_Area_square_ang 337.58

PM7_COSMO_Volue_cubic_ang 353.04

PM7_Electron_Affinity_ev 0.369

PM7_Ionization_Energy_ev 8.222

PM7_Energy_Gap_ev 7.853

PM7_Global_Hardness_ev 3.9265

PM7_Global_Softness_ev 0.25467974022666495

PM7_Chemical_Potential_ev -4.2955

PM7_Electronigativity_ev 4.2955

PM7_Back_Donation_Energy_ev -0.981625

PM7_Electrophilicity_ev 2.3495887240545015

OPENEYE_Name ethyl ~{N}-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridyl]carbamate

SMILES c1cc(ccc1CNc2ccc(c(n2)N)NC(=O)OCC)F

Canonical_SMILES CCOC(=O)Nc1ccc(nc1N)NCc1ccc(cc1)F

InChI 1/C15H17FN4O2/c1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10/h3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20)/f/h18-19H,17H2

InChI_3D 1S/C15H17FN4O2/c1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10/h3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20)

AuxInfo 1/1/N:13,15,1,2,4,5,3,6,14,7,9,8,10,11,12,22,17,19,18,16,20,21/E:(3,4)(5,6)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;s4d5;s6;d8;;;s7;s13;d10s11;s11;s8s12;s10s14;d12;s12s15;s9;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s15;s15;s17;s17;s18;s19;/rC:-3.4582,-.005,0;-4.3302,1.495,0;;-4.3273,-.5101,0;-5.1992,.9898,0;-.8675,.4975,0;-3.4641,.995,0;.8675,.4975,0;-5.2022,-.0153,0;-.8675,1.5027,0;.8675,1.5027,0;1.7313,-1.0038,0;2.5937,-3.505,0;-2.5995,1.4976,0;2.5952,-2.505,0;0,2.0104,0;1.735,2.0001,0;1.7328,-.0038,0;-1.735,2.0001,0;.8646,-1.5025,0;2.5966,-1.505,0;-6.0667,-.5178,0;-3.0241,-.2531,0;-4.3309,1.995,0;0,-.5,0;-4.3243,-1.0101,0;-5.6322,1.2398,0;-1.3001,.2469,0;3.0937,-3.5057,0;2.0937,-3.5043,0;2.593,-4.005,0;-2.8508,1.9299,0;-2.3483,1.0653,0;2.0952,-2.5043,0;3.0952,-2.5057,0;1.7365,2.5001,0;2.1673,1.7489,0;2.1662,.2456,0;-1.7365,2.5001,0;

Duplicates DB06623

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06623.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06623.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06623.sdf

Formula	C₁₅H₁₇FN₄O₂
MW	304.32
InChIKey	JUUFBMODXQKSTD-CYGWQOGRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	3.7106
PSA	89.27
MR	82.9858
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.0627
PM7_Total_Energy_ev	-3872.99731
PM7_Electronic_Energy_ev	-25098.01344
PM7_Dipole_Debye	2.70587
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.222
PM7_LUMO_Energy_ev	-0.369
PM7_COSMO_Area_square_ang	337.58
PM7_COSMO_Volue_cubic_ang	353.04
PM7_Electron_Affinity_ev	0.369
PM7_Ionization_Energy_ev	8.222
PM7_Energy_Gap_ev	7.853
PM7_Global_Hardness_ev	3.9265
PM7_Global_Softness_ev	0.25467974022666495
PM7_Chemical_Potential_ev	-4.2955
PM7_Electronigativity_ev	4.2955
PM7_Back_Donation_Energy_ev	-0.981625
PM7_Electrophilicity_ev	2.3495887240545015
OPENEYE_Name	ethyl ~{N}-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridyl]carbamate
SMILES	c1cc(ccc1CNc2ccc(c(n2)N)NC(=O)OCC)F
Canonical_SMILES	CCOC(=O)Nc1ccc(nc1N)NCc1ccc(cc1)F
InChI	1/C15H17FN4O2/c1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10/h3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20)/f/h18-19H,17H2
InChI_3D	1S/C15H17FN4O2/c1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10/h3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20)
AuxInfo	1/1/N:13,15,1,2,4,5,3,6,14,7,9,8,10,11,12,22,17,19,18,16,20,21/E:(3,4)(5,6)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;s4d5;s6;d8;;;s7;s13;d10s11;s11;s8s12;s10s14;d12;s12s15;s9;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s15;s15;s17;s17;s18;s19;/rC:-3.4582,-.005,0;-4.3302,1.495,0;;-4.3273,-.5101,0;-5.1992,.9898,0;-.8675,.4975,0;-3.4641,.995,0;.8675,.4975,0;-5.2022,-.0153,0;-.8675,1.5027,0;.8675,1.5027,0;1.7313,-1.0038,0;2.5937,-3.505,0;-2.5995,1.4976,0;2.5952,-2.505,0;0,2.0104,0;1.735,2.0001,0;1.7328,-.0038,0;-1.735,2.0001,0;.8646,-1.5025,0;2.5966,-1.505,0;-6.0667,-.5178,0;-3.0241,-.2531,0;-4.3309,1.995,0;0,-.5,0;-4.3243,-1.0101,0;-5.6322,1.2398,0;-1.3001,.2469,0;3.0937,-3.5057,0;2.0937,-3.5043,0;2.593,-4.005,0;-2.8508,1.9299,0;-2.3483,1.0653,0;2.0952,-2.5043,0;3.0952,-2.5057,0;1.7365,2.5001,0;2.1673,1.7489,0;2.1662,.2456,0;-1.7365,2.5001,0;
Duplicates	DB06623
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06623.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06623.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06623.sdf