CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191263 (2533555)

Formula C₂₀H₁₃FN₄O₂

MW 360.35

InChIKey RWYOWOGLUOUXIO-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.62

logP 3.7202

PSA 76.71

MR 99.0637

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.53224

PM7_Total_Energy_ev -4430.97674

PM7_Electronic_Energy_ev -31872.79113

PM7_Dipole_Debye 5.42249

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.996

PM7_LUMO_Energy_ev -1.202

PM7_COSMO_Area_square_ang 353.88

PM7_COSMO_Volue_cubic_ang 394.46

PM7_Electron_Affinity_ev 1.202

PM7_Ionization_Energy_ev 8.996

PM7_Energy_Gap_ev 7.794

PM7_Global_Hardness_ev 3.897

PM7_Global_Softness_ev 0.25660764690787785

PM7_Chemical_Potential_ev -5.099

PM7_Electronigativity_ev 5.099

PM7_Back_Donation_Energy_ev -0.97425

PM7_Electrophilicity_ev 3.3358738773415446

OPENEYE_Name 3-[(4-fluorophenyl)methyl]-6-(5~{H}-pyrrolo[2,3-b]pyrazin-2-yl)-1,3-benzoxazol-2-one

SMILES c1cc2c(cc1c3cnc4c(n3)cc[nH]4)oc(=O)n2Cc5ccc(cc5)F

Canonical_SMILES Fc1ccc(cc1)Cn1c(=O)oc2c1ccc(c2)c1cnc2c(n1)cc[nH]2

InChI 1/C20H13FN4O2/c21-14-4-1-12(2-5-14)11-25-17-6-3-13(9-18(17)27-20(25)26)16-10-23-19-15(24-16)7-8-22-19/h1-10H,11H2,(H,22,23)/f/h22H

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

AuxInfo 1/1/N:2,3,1,5,6,4,7,10,8,9,20,12,11,16,13,17,14,15,18,19,27,23,21,22,24,25,26/E:(1,2)(4,5)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;d7;s1d8;s2d3;s7;s4;s8d14;s5d6;d9s11;s13;;s12;s9d18;d13s17;s10s18;s14s19s20;d19;s15s19;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s23;/rC:;4.2905,-2.4198,0;2.6404,-2.9558,0;.868,-.4978,0;4.6011,-3.3758,0;2.951,-3.9119,0;-1.9475,3.9908,0;.868,1.5138,0;-1.7378,.999,0;-2.9493,4.0945,0;0,1.0058,0;3.3117,-2.2146,0;-1.7367,3.006,0;1.736,-.0012,0;1.736,1.0058,0;3.9329,-4.1267,0;-.8675,1.5032,0;-2.6081,2.5011,0;3.2858,.5023,0;3.0028,-1.2636,0;-2.6124,1.4954,0;-.8719,2.5039,0;-3.3574,3.1739,0;2.6938,-.3125,0;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;-1.6135,4.3628,0;.868,2.0138,0;-1.7355,.499,0;-3.2,4.5271,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-3.8463,3.0692,0;

Duplicates CHEMBL5191263

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191263.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191263.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191263.sdf

Formula	C₂₀H₁₃FN₄O₂
MW	360.35
InChIKey	RWYOWOGLUOUXIO-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.62
logP	3.7202
PSA	76.71
MR	99.0637
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.53224
PM7_Total_Energy_ev	-4430.97674
PM7_Electronic_Energy_ev	-31872.79113
PM7_Dipole_Debye	5.42249
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.996
PM7_LUMO_Energy_ev	-1.202
PM7_COSMO_Area_square_ang	353.88
PM7_COSMO_Volue_cubic_ang	394.46
PM7_Electron_Affinity_ev	1.202
PM7_Ionization_Energy_ev	8.996
PM7_Energy_Gap_ev	7.794
PM7_Global_Hardness_ev	3.897
PM7_Global_Softness_ev	0.25660764690787785
PM7_Chemical_Potential_ev	-5.099
PM7_Electronigativity_ev	5.099
PM7_Back_Donation_Energy_ev	-0.97425
PM7_Electrophilicity_ev	3.3358738773415446
OPENEYE_Name	3-[(4-fluorophenyl)methyl]-6-(5~{H}-pyrrolo[2,3-b]pyrazin-2-yl)-1,3-benzoxazol-2-one
SMILES	c1cc2c(cc1c3cnc4c(n3)cc[nH]4)oc(=O)n2Cc5ccc(cc5)F
Canonical_SMILES	Fc1ccc(cc1)Cn1c(=O)oc2c1ccc(c2)c1cnc2c(n1)cc[nH]2
InChI	1/C20H13FN4O2/c21-14-4-1-12(2-5-14)11-25-17-6-3-13(9-18(17)27-20(25)26)16-10-23-19-15(24-16)7-8-22-19/h1-10H,11H2,(H,22,23)/f/h22H
InChI_3D	1S/C20H13FN4O2/c21-14-4-1-12(2-5-14)11-25-17-6-3-13(9-18(17)27-20(25)26)16-10-23-19-15(24-16)7-8-22-19/h1-10H,11H2,(H,22,23)
AuxInfo	1/1/N:2,3,1,5,6,4,7,10,8,9,20,12,11,16,13,17,14,15,18,19,27,23,21,22,24,25,26/E:(1,2)(4,5)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;d7;s1d8;s2d3;s7;s4;s8d14;s5d6;d9s11;s13;;s12;s9d18;d13s17;s10s18;s14s19s20;d19;s15s19;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s23;/rC:;4.2905,-2.4198,0;2.6404,-2.9558,0;.868,-.4978,0;4.6011,-3.3758,0;2.951,-3.9119,0;-1.9475,3.9908,0;.868,1.5138,0;-1.7378,.999,0;-2.9493,4.0945,0;0,1.0058,0;3.3117,-2.2146,0;-1.7367,3.006,0;1.736,-.0012,0;1.736,1.0058,0;3.9329,-4.1267,0;-.8675,1.5032,0;-2.6081,2.5011,0;3.2858,.5023,0;3.0028,-1.2636,0;-2.6124,1.4954,0;-.8719,2.5039,0;-3.3574,3.1739,0;2.6938,-.3125,0;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;-1.6135,4.3628,0;.868,2.0138,0;-1.7355,.499,0;-3.2,4.5271,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-3.8463,3.0692,0;
Duplicates	CHEMBL5191263
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191263.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191263.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191263.sdf