CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195941 (2538693)

Formula C₂₀H₁₆N₂O₃

MW 332.36

InChIKey SDQPJNIVBHMKJZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.44

logP 3.7134

PSA 57.26

MR 95.946

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.32948

PM7_Total_Energy_ev -3929.3573

PM7_Electronic_Energy_ev -29152.79921

PM7_Dipole_Debye 2.27884

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.066

PM7_LUMO_Energy_ev -0.847

PM7_COSMO_Area_square_ang 346.13

PM7_COSMO_Volue_cubic_ang 389.36

PM7_Electron_Affinity_ev 0.847

PM7_Ionization_Energy_ev 9.066

PM7_Energy_Gap_ev 8.219

PM7_Global_Hardness_ev 4.1095

PM7_Global_Softness_ev 0.24333860566978952

PM7_Chemical_Potential_ev -4.9565

PM7_Electronigativity_ev 4.9565

PM7_Back_Donation_Energy_ev -1.027375

PM7_Electrophilicity_ev 2.989036652877479

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

SMILES c1cc(cc(c1)OC)Cn2c3ccc(cc3oc2=O)c4cccnc4

Canonical_SMILES COc1cccc(c1)Cn1c(=O)oc2c1ccc(c2)c1cccnc1

InChI 1/C20H16N2O3/c1-24-17-6-2-4-14(10-17)13-22-18-8-7-15(11-19(18)25-20(22)23)16-5-3-9-21-12-16/h2-12H,13H2,1H3

InChI_3D 1S/C20H16N2O3/c1-24-17-6-2-4-14(10-17)13-22-18-8-7-15(11-19(18)25-20(22)23)16-5-3-9-21-12-16/h2-12H,13H2,1H3

AuxInfo 1/0/N:19,1,2,5,3,7,4,6,10,9,8,11,20,14,12,13,17,15,16,18,21,22,23,25,24/rA:41nCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:;d2;;d1;d4;s1;;;s2;;s4d8;s3d11s12;s5d9;s6;s8d15;d7s9;;;s14;d10s11;s15s18s20;d18;s16s18;s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;/rC:4.6027,-3.3738,0;-2.6025,1.4956,0;-1.7328,1.0019,0;;4.2896,-2.424,0;.868,-.4978,0;3.9312,-4.1217,0;.868,1.5138,0;2.6402,-2.9626,0;-2.6069,2.5008,0;-.8719,2.5084,0;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;3.2858,.5023,0;2.5887,-5.6146,0;3.0028,-1.2636,0;-1.7417,3.0123,0;2.6938,-.3125,0;4.2858,.5024,0;2.6938,1.3169,0;2.2784,-4.664,0;5.0921,-3.4763,0;-3.034,1.2431,0;-1.7306,.5019,0;-.4327,-.2506,0;4.6237,-2.052,0;.8677,-.9978,0;4.0877,-4.5966,0;.868,2.0138,0;2.1513,-2.8579,0;-3.0417,2.7476,0;-.4393,2.7591,0;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;

Duplicates CHEMBL5195941

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195941.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195941.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195941.sdf

Formula	C₂₀H₁₆N₂O₃
MW	332.36
InChIKey	SDQPJNIVBHMKJZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.44
logP	3.7134
PSA	57.26
MR	95.946
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.32948
PM7_Total_Energy_ev	-3929.3573
PM7_Electronic_Energy_ev	-29152.79921
PM7_Dipole_Debye	2.27884
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.066
PM7_LUMO_Energy_ev	-0.847
PM7_COSMO_Area_square_ang	346.13
PM7_COSMO_Volue_cubic_ang	389.36
PM7_Electron_Affinity_ev	0.847
PM7_Ionization_Energy_ev	9.066
PM7_Energy_Gap_ev	8.219
PM7_Global_Hardness_ev	4.1095
PM7_Global_Softness_ev	0.24333860566978952
PM7_Chemical_Potential_ev	-4.9565
PM7_Electronigativity_ev	4.9565
PM7_Back_Donation_Energy_ev	-1.027375
PM7_Electrophilicity_ev	2.989036652877479
OPENEYE_Name	3-[(3-methoxyphenyl)methyl]-6-(3-pyridyl)-1,3-benzoxazol-2-one
SMILES	c1cc(cc(c1)OC)Cn2c3ccc(cc3oc2=O)c4cccnc4
Canonical_SMILES	COc1cccc(c1)Cn1c(=O)oc2c1ccc(c2)c1cccnc1
InChI	1/C20H16N2O3/c1-24-17-6-2-4-14(10-17)13-22-18-8-7-15(11-19(18)25-20(22)23)16-5-3-9-21-12-16/h2-12H,13H2,1H3
InChI_3D	1S/C20H16N2O3/c1-24-17-6-2-4-14(10-17)13-22-18-8-7-15(11-19(18)25-20(22)23)16-5-3-9-21-12-16/h2-12H,13H2,1H3
AuxInfo	1/0/N:19,1,2,5,3,7,4,6,10,9,8,11,20,14,12,13,17,15,16,18,21,22,23,25,24/rA:41nCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:;d2;;d1;d4;s1;;;s2;;s4d8;s3d11s12;s5d9;s6;s8d15;d7s9;;;s14;d10s11;s15s18s20;d18;s16s18;s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;/rC:4.6027,-3.3738,0;-2.6025,1.4956,0;-1.7328,1.0019,0;;4.2896,-2.424,0;.868,-.4978,0;3.9312,-4.1217,0;.868,1.5138,0;2.6402,-2.9626,0;-2.6069,2.5008,0;-.8719,2.5084,0;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;3.2858,.5023,0;2.5887,-5.6146,0;3.0028,-1.2636,0;-1.7417,3.0123,0;2.6938,-.3125,0;4.2858,.5024,0;2.6938,1.3169,0;2.2784,-4.664,0;5.0921,-3.4763,0;-3.034,1.2431,0;-1.7306,.5019,0;-.4327,-.2506,0;4.6237,-2.052,0;.8677,-.9978,0;4.0877,-4.5966,0;.868,2.0138,0;2.1513,-2.8579,0;-3.0417,2.7476,0;-.4393,2.7591,0;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;
Duplicates	CHEMBL5195941
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195941.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195941.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195941.sdf