CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198845 (2541789)

Formula C₁₈H₁₆N₂O₄

MW 324.34

InChIKey WIEHNEUJMGUSIY-YGZLFCMANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 42

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 2.64

logP 3.7221

PSA 92.43

MR 89.0145

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.37561

PM7_Total_Energy_ev -3978.69322

PM7_Electronic_Energy_ev -27669.70227

PM7_Dipole_Debye 5.11588

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.164

PM7_LUMO_Energy_ev -1.91

PM7_COSMO_Area_square_ang 345.56

PM7_COSMO_Volue_cubic_ang 376.67

PM7_Electron_Affinity_ev 1.91

PM7_Ionization_Energy_ev 9.164

PM7_Energy_Gap_ev 7.254

PM7_Global_Hardness_ev 3.627

PM7_Global_Softness_ev 0.27570995312930796

PM7_Chemical_Potential_ev -5.537

PM7_Electronigativity_ev 5.537

PM7_Back_Donation_Energy_ev -0.90675

PM7_Electrophilicity_ev 4.226408740005514

OPENEYE_Name 3-[4-(isopropylcarbamoyl)phenyl]-2,1-benzoxazole-5-carboxylic acid

SMILES c1cc(ccc1c2c3cc(ccc3no2)C(=O)O)C(=O)NC(C)C

Canonical_SMILES CC(NC(=O)c1ccc(cc1)c1onc2c1cc(cc2)C(=O)O)C

InChI 1/C18H16N2O4/c1-10(2)19-17(21)12-5-3-11(4-6-12)16-14-9-13(18(22)23)7-8-15(14)20-24-16/h3-10H,1-2H3,(H,19,21)(H,22,23)/f/h19,22H

InChI_3D 1S/C18H16N2O4/c1-10(2)19-17(21)12-5-3-11(4-6-12)16-14-9-13(18(22)23)7-8-15(14)20-24-16/h3-10H,1-2H3,(H,19,21)(H,22,23)

AuxInfo 1/1/N:16,17,1,2,3,4,5,6,7,18,9,10,11,8,12,13,14,15,20,19,21,22,24,23/E:(1,2)(3,4)(5,6)(22,23)/F:16,17,1,2,3,4,5,6,7,18,9,10,11,8,12,13,14,15,20,19,21,24,22,23/E:(1,2)(3,4)(5,6)/rA:40nCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s7;s1d2;s3d4;s5d7;s6s8;d8s9;s10;s11;;;s16s17;d12;s14s18;d14;d15;s13s19;s15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s20;s24;/rC:2.3313,-2.0048,0;3.9814,-1.4689,0;2.6418,-2.9609,0;4.292,-2.4249,0;0,1.0058,0;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;3.0027,-1.2637,0;3.6237,-3.1758,0;;1.736,1.0058,0;2.6938,-.3126,0;3.9326,-4.1269,0;-.8653,-.5013,0;4.5234,-5.5121,0;2.6212,-6.1299,0;3.5723,-5.821,0;2.6939,1.3169,0;3.2634,-4.8699,0;4.9107,-4.3349,0;-1.732,-.0025,0;3.2858,.5021,0;-.8639,-1.5013,0;1.8424,-1.9001,0;4.3155,-1.0969,0;2.3061,-3.3314,0;4.7813,-2.5275,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;4.6778,-5.9877,0;4.3689,-5.0366,0;4.9989,-5.3577,0;2.4667,-5.6544,0;2.7756,-6.6055,0;2.1456,-6.2844,0;3.7267,-6.2966,0;2.7743,-4.7659,0;-1.2965,-1.7519,0;

Duplicates CHEMBL5198845

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198845.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198845.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198845.sdf

Formula	C₁₈H₁₆N₂O₄
MW	324.34
InChIKey	WIEHNEUJMGUSIY-YGZLFCMANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	42
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	2.64
logP	3.7221
PSA	92.43
MR	89.0145
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.37561
PM7_Total_Energy_ev	-3978.69322
PM7_Electronic_Energy_ev	-27669.70227
PM7_Dipole_Debye	5.11588
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.164
PM7_LUMO_Energy_ev	-1.91
PM7_COSMO_Area_square_ang	345.56
PM7_COSMO_Volue_cubic_ang	376.67
PM7_Electron_Affinity_ev	1.91
PM7_Ionization_Energy_ev	9.164
PM7_Energy_Gap_ev	7.254
PM7_Global_Hardness_ev	3.627
PM7_Global_Softness_ev	0.27570995312930796
PM7_Chemical_Potential_ev	-5.537
PM7_Electronigativity_ev	5.537
PM7_Back_Donation_Energy_ev	-0.90675
PM7_Electrophilicity_ev	4.226408740005514
OPENEYE_Name	3-[4-(isopropylcarbamoyl)phenyl]-2,1-benzoxazole-5-carboxylic acid
SMILES	c1cc(ccc1c2c3cc(ccc3no2)C(=O)O)C(=O)NC(C)C
Canonical_SMILES	CC(NC(=O)c1ccc(cc1)c1onc2c1cc(cc2)C(=O)O)C
InChI	1/C18H16N2O4/c1-10(2)19-17(21)12-5-3-11(4-6-12)16-14-9-13(18(22)23)7-8-15(14)20-24-16/h3-10H,1-2H3,(H,19,21)(H,22,23)/f/h19,22H
InChI_3D	1S/C18H16N2O4/c1-10(2)19-17(21)12-5-3-11(4-6-12)16-14-9-13(18(22)23)7-8-15(14)20-24-16/h3-10H,1-2H3,(H,19,21)(H,22,23)
AuxInfo	1/1/N:16,17,1,2,3,4,5,6,7,18,9,10,11,8,12,13,14,15,20,19,21,22,24,23/E:(1,2)(3,4)(5,6)(22,23)/F:16,17,1,2,3,4,5,6,7,18,9,10,11,8,12,13,14,15,20,19,21,24,22,23/E:(1,2)(3,4)(5,6)/rA:40nCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s7;s1d2;s3d4;s5d7;s6s8;d8s9;s10;s11;;;s16s17;d12;s14s18;d14;d15;s13s19;s15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s20;s24;/rC:2.3313,-2.0048,0;3.9814,-1.4689,0;2.6418,-2.9609,0;4.292,-2.4249,0;0,1.0058,0;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;3.0027,-1.2637,0;3.6237,-3.1758,0;;1.736,1.0058,0;2.6938,-.3126,0;3.9326,-4.1269,0;-.8653,-.5013,0;4.5234,-5.5121,0;2.6212,-6.1299,0;3.5723,-5.821,0;2.6939,1.3169,0;3.2634,-4.8699,0;4.9107,-4.3349,0;-1.732,-.0025,0;3.2858,.5021,0;-.8639,-1.5013,0;1.8424,-1.9001,0;4.3155,-1.0969,0;2.3061,-3.3314,0;4.7813,-2.5275,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;4.6778,-5.9877,0;4.3689,-5.0366,0;4.9989,-5.3577,0;2.4667,-5.6544,0;2.7756,-6.6055,0;2.1456,-6.2844,0;3.7267,-6.2966,0;2.7743,-4.7659,0;-1.2965,-1.7519,0;
Duplicates	CHEMBL5198845
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198845.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198845.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198845.sdf