CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191847 (2534185)

Formula C₁₅H₁₄F₃N₃O₂

MW 325.29

InChIKey JPGLEEQAHFSCGJ-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.58

logP 3.6871

PSA 68.02

MR 75.0012

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.83132

PM7_Total_Energy_ev -4575.70282

PM7_Electronic_Energy_ev -27545.19641

PM7_Dipole_Debye 5.68268

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.056

PM7_LUMO_Energy_ev -1.284

PM7_COSMO_Area_square_ang 336.42

PM7_COSMO_Volue_cubic_ang 359.19

PM7_Electron_Affinity_ev 1.284

PM7_Ionization_Energy_ev 10.056

PM7_Energy_Gap_ev 8.772

PM7_Global_Hardness_ev 4.386

PM7_Global_Softness_ev 0.22799817601459188

PM7_Chemical_Potential_ev -5.67

PM7_Electronigativity_ev 5.67

PM7_Back_Donation_Energy_ev -1.0965

PM7_Electrophilicity_ev 3.6649452804377565

OPENEYE_Name 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-~{N}-(3,3,3-trifluoropropyl)benzamide

SMILES c1cc(ccc1c2nc(on2)C3CC3)C(=O)NCCC(F)(F)F

Canonical_SMILES O=C(c1ccc(cc1)c1noc(n1)C1CC1)NCCC(F)(F)F

InChI 1/C15H14F3N3O2/c16-15(17,18)7-8-19-13(22)10-3-1-9(2-4-10)12-20-14(23-21-12)11-5-6-11/h1-4,11H,5-8H2,(H,19,22)/f/h19H

InChI_3D 1S/C15H14F3N3O2/c16-15(17,18)7-8-19-13(22)10-3-1-9(2-4-10)12-20-14(23-21-12)11-5-6-11/h1-4,11H,5-8H2,(H,19,22)

AuxInfo 1/1/N:1,2,3,4,10,11,13,14,5,6,12,7,9,8,15,21,22,23,18,16,17,19,20/E:(1,2)(3,4)(5,6)(16,17,18)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCNNNOOFFFHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s6;;s10;s8s10s11;;s13;s13;s7d8;d7;s9s14;d9;s8s17;s15;s15;s15;s1;s2;s3;s4;s10;s10;s11;s11;s12;s13;s13;s14;s14;s18;/rC:1.5812,-.7035,0;.1763,-1.7216,0;2.171,-1.5174,0;.7662,-2.5356,0;.5868,-.8097,0;1.7665,-2.4376,0;;-1.308,.9518,0;2.3533,-3.2473,0;-2.1209,2.2527,0;-3.048,1.8781,0;-2.2592,1.2604,0;4.5216,-4.7634,0;3.9348,-3.9537,0;5.1084,-5.5732,0;-1.0015,0,0;.3118,.9518,0;3.348,-3.144,0;1.9455,-4.1604,0;-.5007,1.5426,0;5.9181,-4.9864,0;4.2987,-6.16,0;5.6952,-6.3829,0;1.7844,-.2467,0;-.3211,-1.7726,0;2.6682,-1.4643,0;.5609,-2.9915,0;-2.225,2.7417,0;-1.6212,2.2706,0;-3.4198,1.5437,0;-3.3129,2.3022,0;-2.4941,.819,0;4.9265,-4.47,0;4.1167,-5.0569,0;3.5299,-4.2471,0;4.3397,-3.6603,0;3.5519,-2.6875,0;

Duplicates CHEMBL5191847

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191847.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191847.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191847.sdf

Formula	C₁₅H₁₄F₃N₃O₂
MW	325.29
InChIKey	JPGLEEQAHFSCGJ-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.58
logP	3.6871
PSA	68.02
MR	75.0012
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.83132
PM7_Total_Energy_ev	-4575.70282
PM7_Electronic_Energy_ev	-27545.19641
PM7_Dipole_Debye	5.68268
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.056
PM7_LUMO_Energy_ev	-1.284
PM7_COSMO_Area_square_ang	336.42
PM7_COSMO_Volue_cubic_ang	359.19
PM7_Electron_Affinity_ev	1.284
PM7_Ionization_Energy_ev	10.056
PM7_Energy_Gap_ev	8.772
PM7_Global_Hardness_ev	4.386
PM7_Global_Softness_ev	0.22799817601459188
PM7_Chemical_Potential_ev	-5.67
PM7_Electronigativity_ev	5.67
PM7_Back_Donation_Energy_ev	-1.0965
PM7_Electrophilicity_ev	3.6649452804377565
OPENEYE_Name	4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-~{N}-(3,3,3-trifluoropropyl)benzamide
SMILES	c1cc(ccc1c2nc(on2)C3CC3)C(=O)NCCC(F)(F)F
Canonical_SMILES	O=C(c1ccc(cc1)c1noc(n1)C1CC1)NCCC(F)(F)F
InChI	1/C15H14F3N3O2/c16-15(17,18)7-8-19-13(22)10-3-1-9(2-4-10)12-20-14(23-21-12)11-5-6-11/h1-4,11H,5-8H2,(H,19,22)/f/h19H
InChI_3D	1S/C15H14F3N3O2/c16-15(17,18)7-8-19-13(22)10-3-1-9(2-4-10)12-20-14(23-21-12)11-5-6-11/h1-4,11H,5-8H2,(H,19,22)
AuxInfo	1/1/N:1,2,3,4,10,11,13,14,5,6,12,7,9,8,15,21,22,23,18,16,17,19,20/E:(1,2)(3,4)(5,6)(16,17,18)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCNNNOOFFFHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s6;;s10;s8s10s11;;s13;s13;s7d8;d7;s9s14;d9;s8s17;s15;s15;s15;s1;s2;s3;s4;s10;s10;s11;s11;s12;s13;s13;s14;s14;s18;/rC:1.5812,-.7035,0;.1763,-1.7216,0;2.171,-1.5174,0;.7662,-2.5356,0;.5868,-.8097,0;1.7665,-2.4376,0;;-1.308,.9518,0;2.3533,-3.2473,0;-2.1209,2.2527,0;-3.048,1.8781,0;-2.2592,1.2604,0;4.5216,-4.7634,0;3.9348,-3.9537,0;5.1084,-5.5732,0;-1.0015,0,0;.3118,.9518,0;3.348,-3.144,0;1.9455,-4.1604,0;-.5007,1.5426,0;5.9181,-4.9864,0;4.2987,-6.16,0;5.6952,-6.3829,0;1.7844,-.2467,0;-.3211,-1.7726,0;2.6682,-1.4643,0;.5609,-2.9915,0;-2.225,2.7417,0;-1.6212,2.2706,0;-3.4198,1.5437,0;-3.3129,2.3022,0;-2.4941,.819,0;4.9265,-4.47,0;4.1167,-5.0569,0;3.5299,-4.2471,0;4.3397,-3.6603,0;3.5519,-2.6875,0;
Duplicates	CHEMBL5191847
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191847.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191847.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191847.sdf