CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103693 (3802)

Formula C₁₄H₁₄FN₅O₂

MW 303.3

InChIKey FGBFBZGOVKNZEI-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.57

logP 0.862

PSA 81.4

MR 79.3017

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.77055

PM7_Total_Energy_ev -3892.91721

PM7_Electronic_Energy_ev -25306.48066

PM7_Dipole_Debye 4.21425

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.607

PM7_LUMO_Energy_ev -1.586

PM7_COSMO_Area_square_ang 316.3

PM7_COSMO_Volue_cubic_ang 339.34

PM7_Electron_Affinity_ev 1.586

PM7_Ionization_Energy_ev 9.607

PM7_Energy_Gap_ev 8.021

PM7_Global_Hardness_ev 4.0105

PM7_Global_Softness_ev 0.24934546814611644

PM7_Chemical_Potential_ev -5.5965

PM7_Electronigativity_ev 5.5965

PM7_Back_Donation_Energy_ev -1.002625

PM7_Electrophilicity_ev 3.9048512965964344

OPENEYE_Name ~{N}-[[(5~{R})-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4,5-dihydroisoxazol-5-yl]methyl]acetamide

SMILES c1cc(c(cc1C2=NOC(C2)CNC(=O)C)F)n3cncn3

Canonical_SMILES CC(=O)NC[C@@H]1ON=C(C1)c1ccc(c(c1)F)n1cncn1

InChI 1/C14H14FN5O2/c1-9(21)17-6-11-5-13(19-22-11)10-2-3-14(12(15)4-10)20-8-16-7-18-20/h2-4,7-8,11H,5-6H2,1H3,(H,17,21)/f/h17H

InChI_3D 1S/C14H14FN5O2/c1-9(21)17-6-11-5-13(19-22-11)10-2-3-14(12(15)4-10)20-8-16-7-18-20/h2-4,7-8,11H,5-6H2,1H3,(H,17,21)/t11-/m1/s1

AuxInfo 1/1/N:13,1,2,3,11,14,4,5,10,6,12,8,9,7,22,15,19,16,17,18,20,21/F:m/rA:36cCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s2;s3d7;s6;;s9;s11;s10;s12;s4d5;d4;d9;s5s7s16;s10s14;d10;s12s17;s8;s1;s2;s3;s4;s5;s11;s11;s12;s13;s13;s13;s14;s14;s19;/rC:.3675,4.044,0;.369,3.044,0;-1.3676,4.0464,0;;-1.308,.9518,0;-.4963,4.5477,0;-.5022,2.5426,0;-1.375,3.0413,0;-.4935,5.5477,0;-1.5104,10.4103,0;-1.3027,6.1378,0;-.9896,7.0874,0;-1.4056,11.4048,0;-.8063,8.8278,0;-1.0015,0,0;.3118,.9518,0;.3192,6.1331,0;-.5007,1.5426,0;-.7015,9.8223,0;-2.424,10.0037,0;.0107,7.0892,0;-2.2417,2.5425,0;.8009,4.2934,0;.802,2.794,0;-1.7995,4.2983,0;.2934,-.4049,0;-1.7836,1.1061,0;-1.5538,5.7054,0;-1.7588,6.3427,0;-1.4785,7.1925,0;-1.9029,11.4571,0;-.9084,11.3524,0;-1.3532,11.902,0;-1.3035,8.8802,0;-.3091,8.7754,0;-.2447,10.0255,0;

Duplicates CHEMBL103693

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103693.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103693.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103693.sdf

Formula	C₁₄H₁₄FN₅O₂
MW	303.3
InChIKey	FGBFBZGOVKNZEI-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.57
logP	0.862
PSA	81.4
MR	79.3017
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.77055
PM7_Total_Energy_ev	-3892.91721
PM7_Electronic_Energy_ev	-25306.48066
PM7_Dipole_Debye	4.21425
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.607
PM7_LUMO_Energy_ev	-1.586
PM7_COSMO_Area_square_ang	316.3
PM7_COSMO_Volue_cubic_ang	339.34
PM7_Electron_Affinity_ev	1.586
PM7_Ionization_Energy_ev	9.607
PM7_Energy_Gap_ev	8.021
PM7_Global_Hardness_ev	4.0105
PM7_Global_Softness_ev	0.24934546814611644
PM7_Chemical_Potential_ev	-5.5965
PM7_Electronigativity_ev	5.5965
PM7_Back_Donation_Energy_ev	-1.002625
PM7_Electrophilicity_ev	3.9048512965964344
OPENEYE_Name	~{N}-[[(5~{R})-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4,5-dihydroisoxazol-5-yl]methyl]acetamide
SMILES	c1cc(c(cc1C2=NOC(C2)CNC(=O)C)F)n3cncn3
Canonical_SMILES	CC(=O)NC[C@@H]1ON=C(C1)c1ccc(c(c1)F)n1cncn1
InChI	1/C14H14FN5O2/c1-9(21)17-6-11-5-13(19-22-11)10-2-3-14(12(15)4-10)20-8-16-7-18-20/h2-4,7-8,11H,5-6H2,1H3,(H,17,21)/f/h17H
InChI_3D	1S/C14H14FN5O2/c1-9(21)17-6-11-5-13(19-22-11)10-2-3-14(12(15)4-10)20-8-16-7-18-20/h2-4,7-8,11H,5-6H2,1H3,(H,17,21)/t11-/m1/s1
AuxInfo	1/1/N:13,1,2,3,11,14,4,5,10,6,12,8,9,7,22,15,19,16,17,18,20,21/F:m/rA:36cCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s2;s3d7;s6;;s9;s11;s10;s12;s4d5;d4;d9;s5s7s16;s10s14;d10;s12s17;s8;s1;s2;s3;s4;s5;s11;s11;s12;s13;s13;s13;s14;s14;s19;/rC:.3675,4.044,0;.369,3.044,0;-1.3676,4.0464,0;;-1.308,.9518,0;-.4963,4.5477,0;-.5022,2.5426,0;-1.375,3.0413,0;-.4935,5.5477,0;-1.5104,10.4103,0;-1.3027,6.1378,0;-.9896,7.0874,0;-1.4056,11.4048,0;-.8063,8.8278,0;-1.0015,0,0;.3118,.9518,0;.3192,6.1331,0;-.5007,1.5426,0;-.7015,9.8223,0;-2.424,10.0037,0;.0107,7.0892,0;-2.2417,2.5425,0;.8009,4.2934,0;.802,2.794,0;-1.7995,4.2983,0;.2934,-.4049,0;-1.7836,1.1061,0;-1.5538,5.7054,0;-1.7588,6.3427,0;-1.4785,7.1925,0;-1.9029,11.4571,0;-.9084,11.3524,0;-1.3532,11.902,0;-1.3035,8.8802,0;-.3091,8.7754,0;-.2447,10.0255,0;
Duplicates	CHEMBL103693
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103693.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103693.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103693.sdf