CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189810 (2531936)

Formula C₂₀H₁₆FN₃O₃

MW 365.36

InChIKey RQFMJZLSYXPUQF-MRSUPTMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.17

logP 4.0159

PSA 83.28

MR 100.308

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.31957

PM7_Total_Energy_ev -4581.37258

PM7_Electronic_Energy_ev -33337.81227

PM7_Dipole_Debye 2.28823

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.504

PM7_LUMO_Energy_ev -0.689

PM7_COSMO_Area_square_ang 368.22

PM7_COSMO_Volue_cubic_ang 410.29

PM7_Electron_Affinity_ev 0.689

PM7_Ionization_Energy_ev 8.504

PM7_Energy_Gap_ev 7.815

PM7_Global_Hardness_ev 3.9075

PM7_Global_Softness_ev 0.2559181062060141

PM7_Chemical_Potential_ev -4.5965

PM7_Electronigativity_ev 4.5965

PM7_Back_Donation_Energy_ev -0.976875

PM7_Electrophilicity_ev 2.703494849648113

OPENEYE_Name 6-(6-amino-5-methoxy-3-pyridyl)-3-[(4-fluorophenyl)methyl]-1,3-benzoxazol-2-one

SMILES c1cc2c(cc1c3cc(c(nc3)N)OC)oc(=O)n2Cc4ccc(cc4)F

Canonical_SMILES COc1cc(cnc1N)c1ccc2c(c1)oc(=O)n2Cc1ccc(cc1)F

InChI 1/C20H16FN3O3/c1-26-18-9-14(10-23-19(18)22)13-4-7-16-17(8-13)27-20(25)24(16)11-12-2-5-15(21)6-3-12/h2-10H,11H2,1H3,(H2,22,23)/f/h22H2

InChI_3D 1S/C20H16FN3O3/c1-26-18-9-14(10-23-19(18)22)13-4-7-16-17(8-13)27-20(25)24(16)11-12-2-5-15(21)6-3-12/h2-10H,11H2,1H3,(H2,22,23)

AuxInfo 1/1/N:19,2,3,1,5,6,4,7,8,9,20,12,10,11,16,13,14,15,17,18,27,23,21,22,24,26,25/E:(2,3)(5,6)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s1d7;d8s9s10;s2d3;s4;s7d13;s8;s5d6;d15;;;s12;d9s17;s13s18s20;s17;d18;s14s18;s15s19;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s23;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;.868,1.5138,0;-.8719,2.5033,0;-1.7373,.9993,0;0,1.0058,0;-.8675,1.5032,0;3.3117,-2.2146,0;1.736,-.0012,0;1.736,1.0058,0;-1.7373,3.0045,0;3.9329,-4.1267,0;-2.607,2.5006,0;3.2858,.5023,0;-2.6034,5.2544,0;3.0028,-1.2636,0;-2.6114,1.4954,0;2.6938,-.3125,0;-3.4723,3.0018,0;4.2858,.5024,0;2.6938,1.3169,0;-1.7373,4.7545,0;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;.868,2.0138,0;-.4393,2.7539,0;-1.735,.4993,0;-2.8534,4.8214,0;-2.3534,5.6875,0;-3.0364,5.5044,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-3.9057,2.7525,0;-3.4716,3.5018,0;

Duplicates CHEMBL5189810

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189810.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189810.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189810.sdf

Formula	C₂₀H₁₆FN₃O₃
MW	365.36
InChIKey	RQFMJZLSYXPUQF-MRSUPTMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.17
logP	4.0159
PSA	83.28
MR	100.308
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.31957
PM7_Total_Energy_ev	-4581.37258
PM7_Electronic_Energy_ev	-33337.81227
PM7_Dipole_Debye	2.28823
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.504
PM7_LUMO_Energy_ev	-0.689
PM7_COSMO_Area_square_ang	368.22
PM7_COSMO_Volue_cubic_ang	410.29
PM7_Electron_Affinity_ev	0.689
PM7_Ionization_Energy_ev	8.504
PM7_Energy_Gap_ev	7.815
PM7_Global_Hardness_ev	3.9075
PM7_Global_Softness_ev	0.2559181062060141
PM7_Chemical_Potential_ev	-4.5965
PM7_Electronigativity_ev	4.5965
PM7_Back_Donation_Energy_ev	-0.976875
PM7_Electrophilicity_ev	2.703494849648113
OPENEYE_Name	6-(6-amino-5-methoxy-3-pyridyl)-3-[(4-fluorophenyl)methyl]-1,3-benzoxazol-2-one
SMILES	c1cc2c(cc1c3cc(c(nc3)N)OC)oc(=O)n2Cc4ccc(cc4)F
Canonical_SMILES	COc1cc(cnc1N)c1ccc2c(c1)oc(=O)n2Cc1ccc(cc1)F
InChI	1/C20H16FN3O3/c1-26-18-9-14(10-23-19(18)22)13-4-7-16-17(8-13)27-20(25)24(16)11-12-2-5-15(21)6-3-12/h2-10H,11H2,1H3,(H2,22,23)/f/h22H2
InChI_3D	1S/C20H16FN3O3/c1-26-18-9-14(10-23-19(18)22)13-4-7-16-17(8-13)27-20(25)24(16)11-12-2-5-15(21)6-3-12/h2-10H,11H2,1H3,(H2,22,23)
AuxInfo	1/1/N:19,2,3,1,5,6,4,7,8,9,20,12,10,11,16,13,14,15,17,18,27,23,21,22,24,26,25/E:(2,3)(5,6)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s1d7;d8s9s10;s2d3;s4;s7d13;s8;s5d6;d15;;;s12;d9s17;s13s18s20;s17;d18;s14s18;s15s19;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s23;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;.868,1.5138,0;-.8719,2.5033,0;-1.7373,.9993,0;0,1.0058,0;-.8675,1.5032,0;3.3117,-2.2146,0;1.736,-.0012,0;1.736,1.0058,0;-1.7373,3.0045,0;3.9329,-4.1267,0;-2.607,2.5006,0;3.2858,.5023,0;-2.6034,5.2544,0;3.0028,-1.2636,0;-2.6114,1.4954,0;2.6938,-.3125,0;-3.4723,3.0018,0;4.2858,.5024,0;2.6938,1.3169,0;-1.7373,4.7545,0;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;.868,2.0138,0;-.4393,2.7539,0;-1.735,.4993,0;-2.8534,4.8214,0;-2.3534,5.6875,0;-3.0364,5.5044,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-3.9057,2.7525,0;-3.4716,3.5018,0;
Duplicates	CHEMBL5189810
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189810.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189810.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189810.sdf