CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188937 (2530949)

Formula C₁₅H₁₂N₂O₃

MW 268.27

InChIKey WPSFFKZRZNVSIY-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.67

logP 3.1617

PSA 64.36

MR 74.7152

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.21467

PM7_Total_Energy_ev -3260.1145

PM7_Electronic_Energy_ev -20707.42776

PM7_Dipole_Debye 0.73073

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.891

PM7_LUMO_Energy_ev -1.366

PM7_COSMO_Area_square_ang 287.88

PM7_COSMO_Volue_cubic_ang 305.69

PM7_Electron_Affinity_ev 1.366

PM7_Ionization_Energy_ev 8.891

PM7_Energy_Gap_ev 7.525

PM7_Global_Hardness_ev 3.7625

PM7_Global_Softness_ev 0.26578073089701

PM7_Chemical_Potential_ev -5.1285

PM7_Electronigativity_ev 5.1285

PM7_Back_Donation_Energy_ev -0.940625

PM7_Electrophilicity_ev 3.4952175747508307

OPENEYE_Name ~{N}-(3-methoxyphenyl)-1,2-benzoxazole-3-carboxamide

SMILES c1ccc2c(c1)c(no2)C(=O)Nc3cccc(c3)OC

Canonical_SMILES COc1cccc(c1)NC(=O)c1noc2c1cccc2

InChI 1/C15H12N2O3/c1-19-11-6-4-5-10(9-11)16-15(18)14-12-7-2-3-8-13(12)20-17-14/h2-9H,1H3,(H,16,18)/f/h16H

InChI_3D 1S/C15H12N2O3/c1-19-11-6-4-5-10(9-11)16-15(18)14-12-7-2-3-8-13(12)20-17-14/h2-9H,1H3,(H,16,18)

AuxInfo 1/1/N:15,1,2,3,5,7,4,6,8,10,12,9,11,13,14,17,16,18,20,19/F:m/rA:32nCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;s5d8;d6s9;d7s8;s9;s13;;d13;s10s14;d14;s11s16;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s17;/rC:;0,1.0058,0;3.9266,-4.1192,0;.868,-.4979,0;3.6218,-3.1668,0;.868,1.5137,0;4.9095,-4.3297,0;5.2728,-2.6332,0;1.736,-.0013,0;4.2899,-2.4227,0;1.736,1.0058,0;5.5876,-3.5877,0;2.6938,-.3126,0;3.0028,-1.2637,0;6.873,-4.7486,0;3.2858,.5022,0;3.9809,-1.4716,0;2.3336,-2.0068,0;2.6938,1.3168,0;6.5654,-3.7971,0;-.4327,-.2506,0;-.4337,1.2545,0;3.5909,-4.4898,0;.8677,-.9979,0;3.1329,-3.0621,0;.868,2.0137,0;5.0619,-4.8059,0;5.6068,-2.2611,0;6.3973,-4.9024,0;7.3488,-4.5948,0;7.0268,-5.2244,0;4.3155,-1.1001,0;

Duplicates CHEMBL5188937

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188937.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188937.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188937.sdf

Formula	C₁₅H₁₂N₂O₃
MW	268.27
InChIKey	WPSFFKZRZNVSIY-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.67
logP	3.1617
PSA	64.36
MR	74.7152
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.21467
PM7_Total_Energy_ev	-3260.1145
PM7_Electronic_Energy_ev	-20707.42776
PM7_Dipole_Debye	0.73073
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.891
PM7_LUMO_Energy_ev	-1.366
PM7_COSMO_Area_square_ang	287.88
PM7_COSMO_Volue_cubic_ang	305.69
PM7_Electron_Affinity_ev	1.366
PM7_Ionization_Energy_ev	8.891
PM7_Energy_Gap_ev	7.525
PM7_Global_Hardness_ev	3.7625
PM7_Global_Softness_ev	0.26578073089701
PM7_Chemical_Potential_ev	-5.1285
PM7_Electronigativity_ev	5.1285
PM7_Back_Donation_Energy_ev	-0.940625
PM7_Electrophilicity_ev	3.4952175747508307
OPENEYE_Name	~{N}-(3-methoxyphenyl)-1,2-benzoxazole-3-carboxamide
SMILES	c1ccc2c(c1)c(no2)C(=O)Nc3cccc(c3)OC
Canonical_SMILES	COc1cccc(c1)NC(=O)c1noc2c1cccc2
InChI	1/C15H12N2O3/c1-19-11-6-4-5-10(9-11)16-15(18)14-12-7-2-3-8-13(12)20-17-14/h2-9H,1H3,(H,16,18)/f/h16H
InChI_3D	1S/C15H12N2O3/c1-19-11-6-4-5-10(9-11)16-15(18)14-12-7-2-3-8-13(12)20-17-14/h2-9H,1H3,(H,16,18)
AuxInfo	1/1/N:15,1,2,3,5,7,4,6,8,10,12,9,11,13,14,17,16,18,20,19/F:m/rA:32nCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;s5d8;d6s9;d7s8;s9;s13;;d13;s10s14;d14;s11s16;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s17;/rC:;0,1.0058,0;3.9266,-4.1192,0;.868,-.4979,0;3.6218,-3.1668,0;.868,1.5137,0;4.9095,-4.3297,0;5.2728,-2.6332,0;1.736,-.0013,0;4.2899,-2.4227,0;1.736,1.0058,0;5.5876,-3.5877,0;2.6938,-.3126,0;3.0028,-1.2637,0;6.873,-4.7486,0;3.2858,.5022,0;3.9809,-1.4716,0;2.3336,-2.0068,0;2.6938,1.3168,0;6.5654,-3.7971,0;-.4327,-.2506,0;-.4337,1.2545,0;3.5909,-4.4898,0;.8677,-.9979,0;3.1329,-3.0621,0;.868,2.0137,0;5.0619,-4.8059,0;5.6068,-2.2611,0;6.3973,-4.9024,0;7.3488,-4.5948,0;7.0268,-5.2244,0;4.3155,-1.1001,0;
Duplicates	CHEMBL5188937
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188937.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188937.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188937.sdf