CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186920 (2528799)

Formula C₂₀H₁₃FN₄O₂

MW 360.35

InChIKey KXUOFRKFDZEFBX-TWSYTRIPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 3.87898

PSA 97.84

MR 98.5314

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.86888

PM7_Total_Energy_ev -4431.55933

PM7_Electronic_Energy_ev -31618.67015

PM7_Dipole_Debye 5.22297

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.139

PM7_LUMO_Energy_ev -1.173

PM7_COSMO_Area_square_ang 362.95

PM7_COSMO_Volue_cubic_ang 404.66

PM7_Electron_Affinity_ev 1.173

PM7_Ionization_Energy_ev 9.139

PM7_Energy_Gap_ev 7.966

PM7_Global_Hardness_ev 3.983

PM7_Global_Softness_ev 0.25106703489831783

PM7_Chemical_Potential_ev -5.156

PM7_Electronigativity_ev 5.156

PM7_Back_Donation_Energy_ev -0.99575

PM7_Electrophilicity_ev 3.3372252071303037

OPENEYE_Name 2-amino-5-[3-[(4-fluorophenyl)methyl]-2-oxo-1,3-benzoxazol-6-yl]pyridine-3-carbonitrile

SMILES C(#N)c1cc(cnc1N)c2ccc3c(c2)oc(=O)n3Cc4ccc(cc4)F

Canonical_SMILES N#Cc1cc(cnc1N)c1ccc2c(c1)oc(=O)n2Cc1ccc(cc1)F

InChI 1/C20H13FN4O2/c21-16-4-1-12(2-5-16)11-25-17-6-3-13(8-18(17)27-20(25)26)15-7-14(9-22)19(23)24-10-15/h1-8,10H,11H2,(H2,23,24)/f/h23H2

InChI_3D 1S/C20H13FN4O2/c21-16-4-1-12(2-5-16)11-25-17-6-3-13(8-18(17)27-20(25)26)15-7-14(9-22)19(23)24-10-15/h1-8,10H,11H2,(H2,23,24)

AuxInfo 1/1/N:3,4,2,6,7,5,8,9,1,10,20,14,12,11,13,17,15,16,18,19,27,21,24,22,23,25,26/E:(1,2)(4,5)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHH/rB:;;;d2;d3;s4;;;;s1d8;s2d9;s8d10s12;s3d4;s5;s9d15;s6d7;s11;;s14;t1;s10d18;s15s19s20;s18;d19;s16s19;s17;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s24;s24;/rC:-1.7373,4.0045,0;;4.2905,-2.4198,0;2.6404,-2.9558,0;.868,-.4978,0;4.6011,-3.3758,0;2.951,-3.9119,0;-.8719,2.5033,0;.868,1.5138,0;-1.7373,.9993,0;-1.7373,3.0045,0;0,1.0058,0;-.8675,1.5032,0;3.3117,-2.2146,0;1.736,-.0012,0;1.736,1.0058,0;3.9329,-4.1267,0;-2.607,2.5006,0;3.2858,.5023,0;3.0028,-1.2636,0;-1.7374,5.0045,0;-2.6114,1.4954,0;2.6938,-.3125,0;-3.4723,3.0018,0;4.2858,.5024,0;2.6938,1.3169,0;4.2419,-5.0777,0;-.4327,-.2506,0;4.6246,-2.0477,0;2.1515,-2.8511,0;.8677,-.9978,0;5.0905,-3.4783,0;2.6153,-4.2824,0;-.4393,2.7539,0;.868,2.0138,0;-1.735,.4993,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-3.4716,3.5018,0;-3.9057,2.7525,0;

Duplicates CHEMBL5186920

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186920.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186920.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186920.sdf

Formula	C₂₀H₁₃FN₄O₂
MW	360.35
InChIKey	KXUOFRKFDZEFBX-TWSYTRIPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	3.87898
PSA	97.84
MR	98.5314
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.86888
PM7_Total_Energy_ev	-4431.55933
PM7_Electronic_Energy_ev	-31618.67015
PM7_Dipole_Debye	5.22297
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.139
PM7_LUMO_Energy_ev	-1.173
PM7_COSMO_Area_square_ang	362.95
PM7_COSMO_Volue_cubic_ang	404.66
PM7_Electron_Affinity_ev	1.173
PM7_Ionization_Energy_ev	9.139
PM7_Energy_Gap_ev	7.966
PM7_Global_Hardness_ev	3.983
PM7_Global_Softness_ev	0.25106703489831783
PM7_Chemical_Potential_ev	-5.156
PM7_Electronigativity_ev	5.156
PM7_Back_Donation_Energy_ev	-0.99575
PM7_Electrophilicity_ev	3.3372252071303037
OPENEYE_Name	2-amino-5-[3-[(4-fluorophenyl)methyl]-2-oxo-1,3-benzoxazol-6-yl]pyridine-3-carbonitrile
SMILES	C(#N)c1cc(cnc1N)c2ccc3c(c2)oc(=O)n3Cc4ccc(cc4)F
Canonical_SMILES	N#Cc1cc(cnc1N)c1ccc2c(c1)oc(=O)n2Cc1ccc(cc1)F
InChI	1/C20H13FN4O2/c21-16-4-1-12(2-5-16)11-25-17-6-3-13(8-18(17)27-20(25)26)15-7-14(9-22)19(23)24-10-15/h1-8,10H,11H2,(H2,23,24)/f/h23H2
InChI_3D	1S/C20H13FN4O2/c21-16-4-1-12(2-5-16)11-25-17-6-3-13(8-18(17)27-20(25)26)15-7-14(9-22)19(23)24-10-15/h1-8,10H,11H2,(H2,23,24)
AuxInfo	1/1/N:3,4,2,6,7,5,8,9,1,10,20,14,12,11,13,17,15,16,18,19,27,21,24,22,23,25,26/E:(1,2)(4,5)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHH/rB:;;;d2;d3;s4;;;;s1d8;s2d9;s8d10s12;s3d4;s5;s9d15;s6d7;s11;;s14;t1;s10d18;s15s19s20;s18;d19;s16s19;s17;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s24;s24;/rC:-1.7373,4.0045,0;;4.2905,-2.4198,0;2.6404,-2.9558,0;.868,-.4978,0;4.6011,-3.3758,0;2.951,-3.9119,0;-.8719,2.5033,0;.868,1.5138,0;-1.7373,.9993,0;-1.7373,3.0045,0;0,1.0058,0;-.8675,1.5032,0;3.3117,-2.2146,0;1.736,-.0012,0;1.736,1.0058,0;3.9329,-4.1267,0;-2.607,2.5006,0;3.2858,.5023,0;3.0028,-1.2636,0;-1.7374,5.0045,0;-2.6114,1.4954,0;2.6938,-.3125,0;-3.4723,3.0018,0;4.2858,.5024,0;2.6938,1.3169,0;4.2419,-5.0777,0;-.4327,-.2506,0;4.6246,-2.0477,0;2.1515,-2.8511,0;.8677,-.9978,0;5.0905,-3.4783,0;2.6153,-4.2824,0;-.4393,2.7539,0;.868,2.0138,0;-1.735,.4993,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-3.4716,3.5018,0;-3.9057,2.7525,0;
Duplicates	CHEMBL5186920
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186920.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186920.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186920.sdf