CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186729 (2528601)

Formula C₁₅H₁₁NO₃

MW 253.26

InChIKey LFQODTOCTNJYMV-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.71

logP 3.5014

PSA 63.33

MR 71.3703

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.80171

PM7_Total_Energy_ev -3060.76229

PM7_Electronic_Energy_ev -19274.87196

PM7_Dipole_Debye 5.37896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.02

PM7_LUMO_Energy_ev -1.69

PM7_COSMO_Area_square_ang 272.27

PM7_COSMO_Volue_cubic_ang 289.37

PM7_Electron_Affinity_ev 1.69

PM7_Ionization_Energy_ev 9.02

PM7_Energy_Gap_ev 7.33

PM7_Global_Hardness_ev 3.665

PM7_Global_Softness_ev 0.2728512960436562

PM7_Chemical_Potential_ev -5.355

PM7_Electronigativity_ev 5.355

PM7_Back_Donation_Energy_ev -0.91625

PM7_Electrophilicity_ev 3.912145293315143

OPENEYE_Name 3-(m-tolyl)-2,1-benzoxazole-5-carboxylic acid

SMILES c1cc(cc(c1)C)c2c3cc(ccc3no2)C(=O)O

Canonical_SMILES Cc1cccc(c1)c1onc2c1cc(cc2)C(=O)O

InChI 1/C15H11NO3/c1-9-3-2-4-10(7-9)14-12-8-11(15(17)18)5-6-13(12)16-19-14/h2-8H,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C15H11NO3/c1-9-3-2-4-10(7-9)14-12-8-11(15(17)18)5-6-13(12)16-19-14/h2-8H,1H3,(H,17,18)

AuxInfo 1/1/N:15,1,4,2,3,5,7,6,11,9,10,8,12,13,14,16,17,19,18/E:(17,18)/F:15,1,4,2,3,5,7,6,11,9,10,8,12,13,14,16,19,17,18/rA:30nCCCCCCCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;;s1;d3;;;s6;s2d7;s3d6;d4s7;s5s8;d8s9;s10;s11;d12;d14;s13s16;s14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s19;/rC:4.5253,-3.1362,0;4.2122,-2.1865,0;0,1.0058,0;3.8536,-3.8841,0;.868,1.5138,0;.868,-.4978,0;2.5628,-2.7249,0;1.736,-.0012,0;3.2344,-1.977,0;;2.869,-3.6823,0;1.736,1.0058,0;2.6938,-.3126,0;-.8653,-.5013,0;2.2008,-4.4263,0;2.6939,1.3169,0;-1.732,-.0025,0;3.2858,.5021,0;-.8639,-1.5013,0;5.0146,-3.2388,0;4.5463,-1.8145,0;-.4337,1.2545,0;4.0102,-4.359,0;.868,2.0138,0;.8677,-.9978,0;2.0738,-2.6202,0;2.5729,-4.7604,0;1.8288,-4.0922,0;1.8668,-4.7983,0;-1.2965,-1.7519,0;

Duplicates CHEMBL5186729

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186729.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186729.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186729.sdf

Formula	C₁₅H₁₁NO₃
MW	253.26
InChIKey	LFQODTOCTNJYMV-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.71
logP	3.5014
PSA	63.33
MR	71.3703
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.80171
PM7_Total_Energy_ev	-3060.76229
PM7_Electronic_Energy_ev	-19274.87196
PM7_Dipole_Debye	5.37896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.02
PM7_LUMO_Energy_ev	-1.69
PM7_COSMO_Area_square_ang	272.27
PM7_COSMO_Volue_cubic_ang	289.37
PM7_Electron_Affinity_ev	1.69
PM7_Ionization_Energy_ev	9.02
PM7_Energy_Gap_ev	7.33
PM7_Global_Hardness_ev	3.665
PM7_Global_Softness_ev	0.2728512960436562
PM7_Chemical_Potential_ev	-5.355
PM7_Electronigativity_ev	5.355
PM7_Back_Donation_Energy_ev	-0.91625
PM7_Electrophilicity_ev	3.912145293315143
OPENEYE_Name	3-(m-tolyl)-2,1-benzoxazole-5-carboxylic acid
SMILES	c1cc(cc(c1)C)c2c3cc(ccc3no2)C(=O)O
Canonical_SMILES	Cc1cccc(c1)c1onc2c1cc(cc2)C(=O)O
InChI	1/C15H11NO3/c1-9-3-2-4-10(7-9)14-12-8-11(15(17)18)5-6-13(12)16-19-14/h2-8H,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C15H11NO3/c1-9-3-2-4-10(7-9)14-12-8-11(15(17)18)5-6-13(12)16-19-14/h2-8H,1H3,(H,17,18)
AuxInfo	1/1/N:15,1,4,2,3,5,7,6,11,9,10,8,12,13,14,16,17,19,18/E:(17,18)/F:15,1,4,2,3,5,7,6,11,9,10,8,12,13,14,16,19,17,18/rA:30nCCCCCCCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;;s1;d3;;;s6;s2d7;s3d6;d4s7;s5s8;d8s9;s10;s11;d12;d14;s13s16;s14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s19;/rC:4.5253,-3.1362,0;4.2122,-2.1865,0;0,1.0058,0;3.8536,-3.8841,0;.868,1.5138,0;.868,-.4978,0;2.5628,-2.7249,0;1.736,-.0012,0;3.2344,-1.977,0;;2.869,-3.6823,0;1.736,1.0058,0;2.6938,-.3126,0;-.8653,-.5013,0;2.2008,-4.4263,0;2.6939,1.3169,0;-1.732,-.0025,0;3.2858,.5021,0;-.8639,-1.5013,0;5.0146,-3.2388,0;4.5463,-1.8145,0;-.4337,1.2545,0;4.0102,-4.359,0;.868,2.0138,0;.8677,-.9978,0;2.0738,-2.6202,0;2.5729,-4.7604,0;1.8288,-4.0922,0;1.8668,-4.7983,0;-1.2965,-1.7519,0;
Duplicates	CHEMBL5186729
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186729.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186729.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186729.sdf