CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103311 (3419)

Formula C₁₆H₁₆FN₃O₂

MW 301.32

InChIKey KRCIDRUSROEVCS-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 2.072

PSA 55.62

MR 83.7117

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.03677

PM7_Total_Energy_ev -3793.8552

PM7_Electronic_Energy_ev -25122.01584

PM7_Dipole_Debye 2.64069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.115

PM7_LUMO_Energy_ev -1.29

PM7_COSMO_Area_square_ang 323.1

PM7_COSMO_Volue_cubic_ang 347.87

PM7_Electron_Affinity_ev 1.29

PM7_Ionization_Energy_ev 9.115

PM7_Energy_Gap_ev 7.825

PM7_Global_Hardness_ev 3.9125

PM7_Global_Softness_ev 0.25559105431309903

PM7_Chemical_Potential_ev -5.2025

PM7_Electronigativity_ev 5.2025

PM7_Back_Donation_Energy_ev -0.978125

PM7_Electrophilicity_ev 3.458914536741214

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

SMILES c1ccn(c1)c2ccc(cc2F)C3=NOC(C3)CNC(=O)C

Canonical_SMILES CC(=O)NC[C@@H]1ON=C(C1)c1ccc(c(c1)F)n1cccc1

InChI 1/C16H16FN3O2/c1-11(21)18-10-13-9-15(19-22-13)12-4-5-16(14(17)8-12)20-6-2-3-7-20/h2-8,13H,9-10H2,1H3,(H,18,21)/f/h18H

InChI_3D 1S/C16H16FN3O2/c1-11(21)18-10-13-9-15(19-22-13)12-4-5-16(14(17)8-12)20-6-2-3-7-20/h2-8,13H,9-10H2,1H3,(H,18,21)/t13-/m1/s1

AuxInfo 1/1/N:15,1,2,3,4,6,7,5,13,16,12,8,14,10,11,9,22,19,17,18,20,21/E:(2,3)(6,7)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHH/rB:s1;;d3;;d1;d2;s3d5;s4;s5d9;s8;;s11;s13;s12;s14;d11;s6s7s9;s12s16;d12;s14s17;s10;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s15;s15;s15;s16;s16;s19;/rC:;1.0015,0,0;1.369,4.044,0;1.3705,3.044,0;-.3661,4.0464,0;-.3065,.9518,0;1.3133,.9518,0;.5052,4.5477,0;.4993,2.5426,0;-.3735,3.0413,0;.508,5.5477,0;1.5529,10.4043,0;1.3206,6.1331,0;1.013,7.0845,0;1.4538,11.3994,0;.8397,8.8259,0;-.3013,6.1378,0;.5008,1.5426,0;.7406,9.821,0;2.4642,9.9926,0;.0127,7.0921,0;-1.2402,2.5425,0;-.2944,-.4041,0;1.2949,-.4049,0;1.8024,4.2934,0;1.8035,2.794,0;-.798,4.2983,0;-.7821,1.1061,0;1.789,1.1056,0;1.5693,5.6993,0;1.7779,6.3354,0;1.5025,7.1868,0;1.9514,11.4489,0;.9563,11.3499,0;1.4043,11.897,0;1.3372,8.8755,0;.3422,8.7764,0;.285,10.0269,0;

Duplicates CHEMBL103311

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103311.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103311.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103311.sdf

Formula	C₁₆H₁₆FN₃O₂
MW	301.32
InChIKey	KRCIDRUSROEVCS-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	2.072
PSA	55.62
MR	83.7117
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.03677
PM7_Total_Energy_ev	-3793.8552
PM7_Electronic_Energy_ev	-25122.01584
PM7_Dipole_Debye	2.64069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.115
PM7_LUMO_Energy_ev	-1.29
PM7_COSMO_Area_square_ang	323.1
PM7_COSMO_Volue_cubic_ang	347.87
PM7_Electron_Affinity_ev	1.29
PM7_Ionization_Energy_ev	9.115
PM7_Energy_Gap_ev	7.825
PM7_Global_Hardness_ev	3.9125
PM7_Global_Softness_ev	0.25559105431309903
PM7_Chemical_Potential_ev	-5.2025
PM7_Electronigativity_ev	5.2025
PM7_Back_Donation_Energy_ev	-0.978125
PM7_Electrophilicity_ev	3.458914536741214
OPENEYE_Name	~{N}-[[(5~{R})-3-(3-fluoro-4-pyrrol-1-yl-phenyl)-4,5-dihydroisoxazol-5-yl]methyl]acetamide
SMILES	c1ccn(c1)c2ccc(cc2F)C3=NOC(C3)CNC(=O)C
Canonical_SMILES	CC(=O)NC[C@@H]1ON=C(C1)c1ccc(c(c1)F)n1cccc1
InChI	1/C16H16FN3O2/c1-11(21)18-10-13-9-15(19-22-13)12-4-5-16(14(17)8-12)20-6-2-3-7-20/h2-8,13H,9-10H2,1H3,(H,18,21)/f/h18H
InChI_3D	1S/C16H16FN3O2/c1-11(21)18-10-13-9-15(19-22-13)12-4-5-16(14(17)8-12)20-6-2-3-7-20/h2-8,13H,9-10H2,1H3,(H,18,21)/t13-/m1/s1
AuxInfo	1/1/N:15,1,2,3,4,6,7,5,13,16,12,8,14,10,11,9,22,19,17,18,20,21/E:(2,3)(6,7)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHH/rB:s1;;d3;;d1;d2;s3d5;s4;s5d9;s8;;s11;s13;s12;s14;d11;s6s7s9;s12s16;d12;s14s17;s10;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s15;s15;s15;s16;s16;s19;/rC:;1.0015,0,0;1.369,4.044,0;1.3705,3.044,0;-.3661,4.0464,0;-.3065,.9518,0;1.3133,.9518,0;.5052,4.5477,0;.4993,2.5426,0;-.3735,3.0413,0;.508,5.5477,0;1.5529,10.4043,0;1.3206,6.1331,0;1.013,7.0845,0;1.4538,11.3994,0;.8397,8.8259,0;-.3013,6.1378,0;.5008,1.5426,0;.7406,9.821,0;2.4642,9.9926,0;.0127,7.0921,0;-1.2402,2.5425,0;-.2944,-.4041,0;1.2949,-.4049,0;1.8024,4.2934,0;1.8035,2.794,0;-.798,4.2983,0;-.7821,1.1061,0;1.789,1.1056,0;1.5693,5.6993,0;1.7779,6.3354,0;1.5025,7.1868,0;1.9514,11.4489,0;.9563,11.3499,0;1.4043,11.897,0;1.3372,8.8755,0;.3422,8.7764,0;.285,10.0269,0;
Duplicates	CHEMBL103311
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103311.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103311.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103311.sdf