CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189856 (2531995)

Formula C₁₈H₁₄N₂O₄

MW 322.32

InChIKey KNIAXVGIVSFMPE-YGZLFCMANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.18

logP 3.6145

PSA 92.43

MR 88.217

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.28362

PM7_Total_Energy_ev -3950.54572

PM7_Electronic_Energy_ev -27911.36892

PM7_Dipole_Debye 8.43195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.947

PM7_LUMO_Energy_ev -1.665

PM7_COSMO_Area_square_ang 334.38

PM7_COSMO_Volue_cubic_ang 369.22

PM7_Electron_Affinity_ev 1.665

PM7_Ionization_Energy_ev 8.947

PM7_Energy_Gap_ev 7.282

PM7_Global_Hardness_ev 3.641

PM7_Global_Softness_ev 0.274649821477616

PM7_Chemical_Potential_ev -5.306

PM7_Electronigativity_ev 5.306

PM7_Back_Donation_Energy_ev -0.91025

PM7_Electrophilicity_ev 3.866195550672892

OPENEYE_Name 3-[3-(cyclopropanecarbonylamino)phenyl]-2,1-benzoxazole-5-carboxylic acid

SMILES c1cc(cc(c1)NC(=O)C2CC2)c3c4cc(ccc4no3)C(=O)O

Canonical_SMILES O=C(C1CC1)Nc1cccc(c1)c1onc2c1cc(cc2)C(=O)O

InChI 1/C18H14N2O4/c21-17(10-4-5-10)19-13-3-1-2-11(8-13)16-14-9-12(18(22)23)6-7-15(14)20-24-16/h1-3,6-10H,4-5H2,(H,19,21)(H,22,23)/f/h19,22H

InChI_3D 1S/C18H14N2O4/c21-17(10-4-5-10)19-13-3-1-2-11(8-13)16-14-9-12(18(22)23)6-7-15(14)20-24-16/h1-3,6-10H,4-5H2,(H,19,21)(H,22,23)

AuxInfo 1/1/N:1,2,5,16,17,3,4,7,6,18,9,10,12,8,11,13,15,14,20,19,22,21,24,23/E:(4,5)(22,23)/F:1,2,5,16,17,3,4,7,6,18,9,10,12,8,11,13,15,14,20,19,22,24,21,23/E:(4,5)/rA:38nCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s6;s2d7;s3d6;s4s8;d5s7;d8s9;s10;;;s16;s15s16s17;d11;s12s15;d14;d15;s13s19;s14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s20;s24;/rC:4.2936,-2.4229,0;3.9805,-1.4732,0;0,1.0058,0;.868,1.5138,0;3.622,-3.1708,0;.868,-.4978,0;2.3311,-2.0116,0;1.736,-.0012,0;3.0027,-1.2637,0;;1.736,1.0058,0;2.6373,-2.969,0;2.6938,-.3126,0;-.8653,-.5013,0;2.2794,-4.6636,0;2.2286,-6.1968,0;1.2386,-6.3376,0;1.6113,-5.4077,0;2.6939,1.3169,0;1.9692,-3.713,0;-1.732,-.0025,0;3.2579,-4.8702,0;3.2858,.5021,0;-.8639,-1.5013,0;4.783,-2.5255,0;4.3146,-1.1011,0;-.4337,1.2545,0;.868,2.0138,0;3.7785,-3.6457,0;.8677,-.9978,0;1.8422,-1.9068,0;2.3837,-6.6721,0;2.6698,-5.9616,0;.7492,-6.2349,0;1.2221,-6.8374,0;1.1867,-5.1436,0;1.48,-3.6097,0;-1.2965,-1.7519,0;

Duplicates CHEMBL5189856

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189856.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189856.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189856.sdf

Formula	C₁₈H₁₄N₂O₄
MW	322.32
InChIKey	KNIAXVGIVSFMPE-YGZLFCMANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.18
logP	3.6145
PSA	92.43
MR	88.217
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.28362
PM7_Total_Energy_ev	-3950.54572
PM7_Electronic_Energy_ev	-27911.36892
PM7_Dipole_Debye	8.43195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.947
PM7_LUMO_Energy_ev	-1.665
PM7_COSMO_Area_square_ang	334.38
PM7_COSMO_Volue_cubic_ang	369.22
PM7_Electron_Affinity_ev	1.665
PM7_Ionization_Energy_ev	8.947
PM7_Energy_Gap_ev	7.282
PM7_Global_Hardness_ev	3.641
PM7_Global_Softness_ev	0.274649821477616
PM7_Chemical_Potential_ev	-5.306
PM7_Electronigativity_ev	5.306
PM7_Back_Donation_Energy_ev	-0.91025
PM7_Electrophilicity_ev	3.866195550672892
OPENEYE_Name	3-[3-(cyclopropanecarbonylamino)phenyl]-2,1-benzoxazole-5-carboxylic acid
SMILES	c1cc(cc(c1)NC(=O)C2CC2)c3c4cc(ccc4no3)C(=O)O
Canonical_SMILES	O=C(C1CC1)Nc1cccc(c1)c1onc2c1cc(cc2)C(=O)O
InChI	1/C18H14N2O4/c21-17(10-4-5-10)19-13-3-1-2-11(8-13)16-14-9-12(18(22)23)6-7-15(14)20-24-16/h1-3,6-10H,4-5H2,(H,19,21)(H,22,23)/f/h19,22H
InChI_3D	1S/C18H14N2O4/c21-17(10-4-5-10)19-13-3-1-2-11(8-13)16-14-9-12(18(22)23)6-7-15(14)20-24-16/h1-3,6-10H,4-5H2,(H,19,21)(H,22,23)
AuxInfo	1/1/N:1,2,5,16,17,3,4,7,6,18,9,10,12,8,11,13,15,14,20,19,22,21,24,23/E:(4,5)(22,23)/F:1,2,5,16,17,3,4,7,6,18,9,10,12,8,11,13,15,14,20,19,22,24,21,23/E:(4,5)/rA:38nCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s6;s2d7;s3d6;s4s8;d5s7;d8s9;s10;;;s16;s15s16s17;d11;s12s15;d14;d15;s13s19;s14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s20;s24;/rC:4.2936,-2.4229,0;3.9805,-1.4732,0;0,1.0058,0;.868,1.5138,0;3.622,-3.1708,0;.868,-.4978,0;2.3311,-2.0116,0;1.736,-.0012,0;3.0027,-1.2637,0;;1.736,1.0058,0;2.6373,-2.969,0;2.6938,-.3126,0;-.8653,-.5013,0;2.2794,-4.6636,0;2.2286,-6.1968,0;1.2386,-6.3376,0;1.6113,-5.4077,0;2.6939,1.3169,0;1.9692,-3.713,0;-1.732,-.0025,0;3.2579,-4.8702,0;3.2858,.5021,0;-.8639,-1.5013,0;4.783,-2.5255,0;4.3146,-1.1011,0;-.4337,1.2545,0;.868,2.0138,0;3.7785,-3.6457,0;.8677,-.9978,0;1.8422,-1.9068,0;2.3837,-6.6721,0;2.6698,-5.9616,0;.7492,-6.2349,0;1.2221,-6.8374,0;1.1867,-5.1436,0;1.48,-3.6097,0;-1.2965,-1.7519,0;
Duplicates	CHEMBL5189856
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189856.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189856.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189856.sdf