CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102568 (2713)

Formula C₁₆H₁₇FN₄O₂

MW 316.34

InChIKey LOCNFJOGRCMIIO-OOUOYJAUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 8

Unbranched_Chain 4

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 2.57

logP 3.8767

PSA 89.27

MR 87.3188

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.70036

PM7_Total_Energy_ev -3994.9853

PM7_Electronic_Energy_ev -26194.45961

PM7_Dipole_Debye 2.51392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.241

PM7_LUMO_Energy_ev -0.375

PM7_COSMO_Area_square_ang 353.39

PM7_COSMO_Volue_cubic_ang 372.1

PM7_Electron_Affinity_ev 0.375

PM7_Ionization_Energy_ev 8.241

PM7_Energy_Gap_ev 7.866

PM7_Global_Hardness_ev 3.933

PM7_Global_Softness_ev 0.25425883549453343

PM7_Chemical_Potential_ev -4.308

PM7_Electronigativity_ev 4.308

PM7_Back_Donation_Energy_ev -0.98325

PM7_Electrophilicity_ev 2.3593775743707095

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

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

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

InChI 1/C16H17FN4O2/c1-2-9-23-16(22)20-13-7-8-14(21-15(13)18)19-10-11-3-5-12(17)6-4-11/h2-8H,1,9-10H2,(H,20,22)(H3,18,19,21)/f/h19-20H,18H2

InChI_3D 1S/C16H17FN4O2/c1-2-9-23-16(22)20-13-7-8-14(21-15(13)18)19-10-11-3-5-12(17)6-4-11/h2-8H,1,9-10H2,(H,20,22)(H3,18,19,21)

AuxInfo 1/1/N:12,13,1,2,4,5,3,6,16,15,7,9,8,10,11,14,23,18,20,19,17,21,22/E:(3,4)(5,6)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;s4d5;s6;d8;;d12;;s7;s13;d10s11;s11;s8s14;s10s15;d14;s14s16;s9;s1;s2;s3;s4;s5;s6;s12;s12;s13;s15;s15;s16;s16;s18;s18;s19;s20;/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;1.727,-4.0038,0;2.5937,-3.505,0;1.7313,-1.0038,0;-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;1.2943,-3.7531,0;1.7263,-4.5038,0;3.0264,-3.7556,0;-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 CHEMBL102568

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102568.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102568.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102568.sdf

Formula	C₁₆H₁₇FN₄O₂
MW	316.34
InChIKey	LOCNFJOGRCMIIO-OOUOYJAUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	8
Unbranched_Chain	4
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	2.57
logP	3.8767
PSA	89.27
MR	87.3188
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.70036
PM7_Total_Energy_ev	-3994.9853
PM7_Electronic_Energy_ev	-26194.45961
PM7_Dipole_Debye	2.51392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.241
PM7_LUMO_Energy_ev	-0.375
PM7_COSMO_Area_square_ang	353.39
PM7_COSMO_Volue_cubic_ang	372.1
PM7_Electron_Affinity_ev	0.375
PM7_Ionization_Energy_ev	8.241
PM7_Energy_Gap_ev	7.866
PM7_Global_Hardness_ev	3.933
PM7_Global_Softness_ev	0.25425883549453343
PM7_Chemical_Potential_ev	-4.308
PM7_Electronigativity_ev	4.308
PM7_Back_Donation_Energy_ev	-0.98325
PM7_Electrophilicity_ev	2.3593775743707095
OPENEYE_Name	allyl ~{N}-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridyl]carbamate
SMILES	c1cc(ccc1CNc2ccc(c(n2)N)NC(=O)OCC=C)F
Canonical_SMILES	C=CCOC(=O)Nc1ccc(nc1N)NCc1ccc(cc1)F
InChI	1/C16H17FN4O2/c1-2-9-23-16(22)20-13-7-8-14(21-15(13)18)19-10-11-3-5-12(17)6-4-11/h2-8H,1,9-10H2,(H,20,22)(H3,18,19,21)/f/h19-20H,18H2
InChI_3D	1S/C16H17FN4O2/c1-2-9-23-16(22)20-13-7-8-14(21-15(13)18)19-10-11-3-5-12(17)6-4-11/h2-8H,1,9-10H2,(H,20,22)(H3,18,19,21)
AuxInfo	1/1/N:12,13,1,2,4,5,3,6,16,15,7,9,8,10,11,14,23,18,20,19,17,21,22/E:(3,4)(5,6)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;s4d5;s6;d8;;d12;;s7;s13;d10s11;s11;s8s14;s10s15;d14;s14s16;s9;s1;s2;s3;s4;s5;s6;s12;s12;s13;s15;s15;s16;s16;s18;s18;s19;s20;/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;1.727,-4.0038,0;2.5937,-3.505,0;1.7313,-1.0038,0;-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;1.2943,-3.7531,0;1.7263,-4.5038,0;3.0264,-3.7556,0;-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	CHEMBL102568
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102568.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102568.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102568.sdf