CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192314 (2534688)

Formula C₁₇H₁₆FN₃O

MW 297.33

InChIKey QDIFVBUIKURITM-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.3

logP 4.8157

PSA 50.95

MR 83.8157

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.66691

PM7_Total_Energy_ev -3622.03117

PM7_Electronic_Energy_ev -23729.41093

PM7_Dipole_Debye 6.19282

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.774

PM7_LUMO_Energy_ev -0.856

PM7_COSMO_Area_square_ang 327.49

PM7_COSMO_Volue_cubic_ang 352.67

PM7_Electron_Affinity_ev 0.856

PM7_Ionization_Energy_ev 8.774

PM7_Energy_Gap_ev 7.918

PM7_Global_Hardness_ev 3.959

PM7_Global_Softness_ev 0.2525890376357666

PM7_Chemical_Potential_ev -4.815

PM7_Electronigativity_ev 4.815

PM7_Back_Donation_Energy_ev -0.98975

PM7_Electrophilicity_ev 2.9280405405405405

OPENEYE_Name ~{N}-(4-fluorophenyl)-5-(4-isopropylphenyl)-1,3,4-oxadiazol-2-amine

SMILES c1cc(ccc1c2nnc(o2)Nc3ccc(cc3)F)C(C)C

Canonical_SMILES Fc1ccc(cc1)Nc1nnc(o1)c1ccc(cc1)C(C)C

InChI 1/C17H16FN3O/c1-11(2)12-3-5-13(6-4-12)16-20-21-17(22-16)19-15-9-7-14(18)8-10-15/h3-11H,1-2H3,(H,19,21)/f/h19H

InChI_3D 1S/C17H16FN3O/c1-11(2)12-3-5-13(6-4-12)16-20-21-17(22-16)19-15-9-7-14(18)8-10-15/h3-11H,1-2H3,(H,19,21)

AuxInfo 1/1/N:15,16,3,4,1,2,7,8,5,6,17,10,9,12,11,13,14,22,20,18,19,21/E:(1,2)(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;s9;;;;s10s15s16;d13;d14s18;s11s14;s13s14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s20;/rC:1.1579,1.2862,0;1.6918,-.3647,0;2.1144,1.5955,0;2.6482,-.0554,0;-3.7314,1.5926,0;-2.0345,1.954,0;-3.9408,2.5757,0;-2.2439,2.9371,0;.9515,.3077,0;2.8644,.9263,0;-2.7793,1.2867,0;-3.1981,3.253,0;;-1.6198,0,0;4.2218,2.4162,0;4.8372,.5132,0;4.5295,1.4647,0;-.3118,-.9518,0;-1.3133,-.9518,0;-2.571,.3086,0;-.8125,.5908,0;-3.4064,4.231,0;.7863,1.6207,0;1.5864,-.8534,0;2.2176,2.0847,0;3.0183,-.3916,0;-4.1024,1.2573,0;-1.5591,1.799,0;-4.4168,2.7286,0;-1.8714,3.2708,0;3.746,2.2623,0;4.6975,2.57,0;4.0679,2.8919,0;5.3129,.6671,0;4.3614,.3594,0;4.991,.0375,0;5.0052,1.6185,0;-2.9424,-.0261,0;

Duplicates CHEMBL5192314

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192314.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192314.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192314.sdf

Formula	C₁₇H₁₆FN₃O
MW	297.33
InChIKey	QDIFVBUIKURITM-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.3
logP	4.8157
PSA	50.95
MR	83.8157
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.66691
PM7_Total_Energy_ev	-3622.03117
PM7_Electronic_Energy_ev	-23729.41093
PM7_Dipole_Debye	6.19282
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.774
PM7_LUMO_Energy_ev	-0.856
PM7_COSMO_Area_square_ang	327.49
PM7_COSMO_Volue_cubic_ang	352.67
PM7_Electron_Affinity_ev	0.856
PM7_Ionization_Energy_ev	8.774
PM7_Energy_Gap_ev	7.918
PM7_Global_Hardness_ev	3.959
PM7_Global_Softness_ev	0.2525890376357666
PM7_Chemical_Potential_ev	-4.815
PM7_Electronigativity_ev	4.815
PM7_Back_Donation_Energy_ev	-0.98975
PM7_Electrophilicity_ev	2.9280405405405405
OPENEYE_Name	~{N}-(4-fluorophenyl)-5-(4-isopropylphenyl)-1,3,4-oxadiazol-2-amine
SMILES	c1cc(ccc1c2nnc(o2)Nc3ccc(cc3)F)C(C)C
Canonical_SMILES	Fc1ccc(cc1)Nc1nnc(o1)c1ccc(cc1)C(C)C
InChI	1/C17H16FN3O/c1-11(2)12-3-5-13(6-4-12)16-20-21-17(22-16)19-15-9-7-14(18)8-10-15/h3-11H,1-2H3,(H,19,21)/f/h19H
InChI_3D	1S/C17H16FN3O/c1-11(2)12-3-5-13(6-4-12)16-20-21-17(22-16)19-15-9-7-14(18)8-10-15/h3-11H,1-2H3,(H,19,21)
AuxInfo	1/1/N:15,16,3,4,1,2,7,8,5,6,17,10,9,12,11,13,14,22,20,18,19,21/E:(1,2)(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;s9;;;;s10s15s16;d13;d14s18;s11s14;s13s14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s20;/rC:1.1579,1.2862,0;1.6918,-.3647,0;2.1144,1.5955,0;2.6482,-.0554,0;-3.7314,1.5926,0;-2.0345,1.954,0;-3.9408,2.5757,0;-2.2439,2.9371,0;.9515,.3077,0;2.8644,.9263,0;-2.7793,1.2867,0;-3.1981,3.253,0;;-1.6198,0,0;4.2218,2.4162,0;4.8372,.5132,0;4.5295,1.4647,0;-.3118,-.9518,0;-1.3133,-.9518,0;-2.571,.3086,0;-.8125,.5908,0;-3.4064,4.231,0;.7863,1.6207,0;1.5864,-.8534,0;2.2176,2.0847,0;3.0183,-.3916,0;-4.1024,1.2573,0;-1.5591,1.799,0;-4.4168,2.7286,0;-1.8714,3.2708,0;3.746,2.2623,0;4.6975,2.57,0;4.0679,2.8919,0;5.3129,.6671,0;4.3614,.3594,0;4.991,.0375,0;5.0052,1.6185,0;-2.9424,-.0261,0;
Duplicates	CHEMBL5192314
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192314.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192314.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192314.sdf