CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193748 (2536289)

Formula C₂₀H₁₇N₃O₃

MW 347.37

InChIKey XLVWAFHBHGOQNH-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

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 3.04

logP 3.8768

PSA 83.28

MR 100.35

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.13605

PM7_Total_Energy_ev -4129.32352

PM7_Electronic_Energy_ev -31053.02874

PM7_Dipole_Debye 2.068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.788

PM7_LUMO_Energy_ev -0.633

PM7_COSMO_Area_square_ang 359.72

PM7_COSMO_Volue_cubic_ang 403.66

PM7_Electron_Affinity_ev 0.633

PM7_Ionization_Energy_ev 8.788

PM7_Energy_Gap_ev 8.155

PM7_Global_Hardness_ev 4.0775

PM7_Global_Softness_ev 0.24524831391784183

PM7_Chemical_Potential_ev -4.7105

PM7_Electronigativity_ev 4.7105

PM7_Back_Donation_Energy_ev -1.019375

PM7_Electrophilicity_ev 2.720884150827713

OPENEYE_Name 6-(6-amino-3-pyridyl)-3-[(3-methoxyphenyl)methyl]-1,3-benzoxazol-2-one

SMILES c1cc(cc(c1)OC)Cn2c3ccc(cc3oc2=O)c4ccc(nc4)N

Canonical_SMILES COc1cccc(c1)Cn1c(=O)oc2c1ccc(c2)c1ccc(nc1)N

InChI 1/C20H17N3O3/c1-25-16-4-2-3-13(9-16)12-23-17-7-5-14(10-18(17)26-20(23)24)15-6-8-19(21)22-11-15/h2-11H,12H2,1H3,(H2,21,22)/f/h21H2

InChI_3D 1S/C20H17N3O3/c1-25-16-4-2-3-13(9-16)12-23-17-7-5-14(10-18(17)26-20(23)24)15-6-8-19(21)22-11-15/h2-11H,12H2,1H3,(H2,21,22)

AuxInfo 1/1/N:19,1,4,6,2,3,5,7,9,8,10,20,13,11,12,16,14,15,17,18,23,21,22,24,26,25/F:m/rA:43nCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s1;d3;;;;s2d8;s3d10s11;s4d9;s5;s8d14;d6s9;s7;;;s13;s10d17;s14s18s20;s17;d18;s15s18;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s23;s23;/rC:4.6027,-3.3738,0;;-.8719,2.5033,0;4.2896,-2.424,0;.868,-.4978,0;3.9312,-4.1217,0;-1.7373,3.0045,0;.868,1.5138,0;2.6402,-2.9626,0;-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;2.9465,-3.9199,0;-2.607,2.5006,0;3.2858,.5023,0;2.5887,-5.6146,0;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;2.2784,-4.664,0;5.0921,-3.4763,0;-.4327,-.2506,0;-.4393,2.7539,0;4.6237,-2.052,0;.8677,-.9978,0;4.0877,-4.5966,0;-1.7373,3.5045,0;.868,2.0138,0;2.1513,-2.8579,0;-1.735,.4993,0;3.0641,-5.4595,0;2.1134,-5.7698,0;2.7439,-6.0899,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-3.4716,3.5018,0;-3.9057,2.7525,0;

Duplicates CHEMBL5193748

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193748.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193748.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193748.sdf

Formula	C₂₀H₁₇N₃O₃
MW	347.37
InChIKey	XLVWAFHBHGOQNH-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
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	3.04
logP	3.8768
PSA	83.28
MR	100.35
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.13605
PM7_Total_Energy_ev	-4129.32352
PM7_Electronic_Energy_ev	-31053.02874
PM7_Dipole_Debye	2.068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.788
PM7_LUMO_Energy_ev	-0.633
PM7_COSMO_Area_square_ang	359.72
PM7_COSMO_Volue_cubic_ang	403.66
PM7_Electron_Affinity_ev	0.633
PM7_Ionization_Energy_ev	8.788
PM7_Energy_Gap_ev	8.155
PM7_Global_Hardness_ev	4.0775
PM7_Global_Softness_ev	0.24524831391784183
PM7_Chemical_Potential_ev	-4.7105
PM7_Electronigativity_ev	4.7105
PM7_Back_Donation_Energy_ev	-1.019375
PM7_Electrophilicity_ev	2.720884150827713
OPENEYE_Name	6-(6-amino-3-pyridyl)-3-[(3-methoxyphenyl)methyl]-1,3-benzoxazol-2-one
SMILES	c1cc(cc(c1)OC)Cn2c3ccc(cc3oc2=O)c4ccc(nc4)N
Canonical_SMILES	COc1cccc(c1)Cn1c(=O)oc2c1ccc(c2)c1ccc(nc1)N
InChI	1/C20H17N3O3/c1-25-16-4-2-3-13(9-16)12-23-17-7-5-14(10-18(17)26-20(23)24)15-6-8-19(21)22-11-15/h2-11H,12H2,1H3,(H2,21,22)/f/h21H2
InChI_3D	1S/C20H17N3O3/c1-25-16-4-2-3-13(9-16)12-23-17-7-5-14(10-18(17)26-20(23)24)15-6-8-19(21)22-11-15/h2-11H,12H2,1H3,(H2,21,22)
AuxInfo	1/1/N:19,1,4,6,2,3,5,7,9,8,10,20,13,11,12,16,14,15,17,18,23,21,22,24,26,25/F:m/rA:43nCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s1;d3;;;;s2d8;s3d10s11;s4d9;s5;s8d14;d6s9;s7;;;s13;s10d17;s14s18s20;s17;d18;s15s18;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s23;s23;/rC:4.6027,-3.3738,0;;-.8719,2.5033,0;4.2896,-2.424,0;.868,-.4978,0;3.9312,-4.1217,0;-1.7373,3.0045,0;.868,1.5138,0;2.6402,-2.9626,0;-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;2.9465,-3.9199,0;-2.607,2.5006,0;3.2858,.5023,0;2.5887,-5.6146,0;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;2.2784,-4.664,0;5.0921,-3.4763,0;-.4327,-.2506,0;-.4393,2.7539,0;4.6237,-2.052,0;.8677,-.9978,0;4.0877,-4.5966,0;-1.7373,3.5045,0;.868,2.0138,0;2.1513,-2.8579,0;-1.735,.4993,0;3.0641,-5.4595,0;2.1134,-5.7698,0;2.7439,-6.0899,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-3.4716,3.5018,0;-3.9057,2.7525,0;
Duplicates	CHEMBL5193748
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193748.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193748.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193748.sdf