CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195827 (2538563)

Formula C₁₉H₁₂N₂O₄

MW 332.31

InChIKey AMZPJZXUSDWCKD-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 4.3803

PSA 85.45

MR 90.7153

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.04987

PM7_Total_Energy_ev -4046.06576

PM7_Electronic_Energy_ev -28074.40982

PM7_Dipole_Debye 7.09185

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.979

PM7_LUMO_Energy_ev -1.677

PM7_COSMO_Area_square_ang 339.03

PM7_COSMO_Volue_cubic_ang 369.62

PM7_Electron_Affinity_ev 1.677

PM7_Ionization_Energy_ev 8.979

PM7_Energy_Gap_ev 7.302

PM7_Global_Hardness_ev 3.651

PM7_Global_Softness_ev 0.27389756231169543

PM7_Chemical_Potential_ev -5.328

PM7_Electronigativity_ev 5.328

PM7_Back_Donation_Energy_ev -0.91275

PM7_Electrophilicity_ev 3.887645028759244

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

SMILES c1ccnc(c1)Oc2ccc(cc2)c3c4cc(ccc4no3)C(=O)O

Canonical_SMILES OC(=O)c1ccc2c(c1)c(on2)c1ccc(cc1)Oc1ccccn1

InChI 1/C19H12N2O4/c22-19(23)13-6-9-16-15(11-13)18(25-21-16)12-4-7-14(8-5-12)24-17-3-1-2-10-20-17/h1-11H,(H,22,23)/f/h22H

InChI_3D 1S/C19H12N2O4/c22-19(23)13-6-9-16-15(11-13)18(25-21-16)12-4-7-14(8-5-12)24-17-3-1-2-10-20-17/h1-11H,(H,22,23)

AuxInfo 1/1/N:1,2,9,3,4,5,7,8,6,11,10,13,14,16,12,15,18,17,19,20,21,22,24,25,23/E:(4,5)(7,8)(22,23)/F:1,2,9,3,4,5,7,8,6,11,10,13,14,16,12,15,18,17,19,20,21,24,22,25,23/E:(4,5)(7,8)/rA:37nCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHH/rB:d1;;;;d5;d3;s4;s1;;s2;s10;s3d4;s5d10;s6s12;s7d8;d12s13;d9;s14;d11s18;d15;d19;s17s21;s19;s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;/rC:6.1965,-5.4999,0;6.8701,-4.7608,0;3.9814,-1.4689,0;2.3313,-2.0048,0;0,1.0058,0;.868,1.5138,0;4.292,-2.4249,0;2.6418,-2.9609,0;5.2184,-5.2919,0;.868,-.4978,0;6.5624,-3.8038,0;1.736,-.0012,0;3.0027,-1.2637,0;;1.736,1.0058,0;3.6237,-3.1758,0;2.6938,-.3126,0;4.9107,-4.3349,0;-.8653,-.5013,0;5.5812,-3.586,0;2.6939,1.3169,0;-1.732,-.0025,0;3.2858,.5021,0;-.8639,-1.5013,0;3.9326,-4.1269,0;6.3496,-5.9759,0;7.3587,-4.867,0;4.3155,-1.0969,0;1.8424,-1.9001,0;-.4337,1.2545,0;.868,2.0138,0;4.7813,-2.5275,0;2.3061,-3.3314,0;4.8832,-5.6629,0;.8677,-.9978,0;6.8992,-3.4343,0;-1.2965,-1.7519,0;

Duplicates CHEMBL5195827

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195827.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195827.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195827.sdf

Formula	C₁₉H₁₂N₂O₄
MW	332.31
InChIKey	AMZPJZXUSDWCKD-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	4.3803
PSA	85.45
MR	90.7153
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.04987
PM7_Total_Energy_ev	-4046.06576
PM7_Electronic_Energy_ev	-28074.40982
PM7_Dipole_Debye	7.09185
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.979
PM7_LUMO_Energy_ev	-1.677
PM7_COSMO_Area_square_ang	339.03
PM7_COSMO_Volue_cubic_ang	369.62
PM7_Electron_Affinity_ev	1.677
PM7_Ionization_Energy_ev	8.979
PM7_Energy_Gap_ev	7.302
PM7_Global_Hardness_ev	3.651
PM7_Global_Softness_ev	0.27389756231169543
PM7_Chemical_Potential_ev	-5.328
PM7_Electronigativity_ev	5.328
PM7_Back_Donation_Energy_ev	-0.91275
PM7_Electrophilicity_ev	3.887645028759244
OPENEYE_Name	3-[4-(2-pyridyloxy)phenyl]-2,1-benzoxazole-5-carboxylic acid
SMILES	c1ccnc(c1)Oc2ccc(cc2)c3c4cc(ccc4no3)C(=O)O
Canonical_SMILES	OC(=O)c1ccc2c(c1)c(on2)c1ccc(cc1)Oc1ccccn1
InChI	1/C19H12N2O4/c22-19(23)13-6-9-16-15(11-13)18(25-21-16)12-4-7-14(8-5-12)24-17-3-1-2-10-20-17/h1-11H,(H,22,23)/f/h22H
InChI_3D	1S/C19H12N2O4/c22-19(23)13-6-9-16-15(11-13)18(25-21-16)12-4-7-14(8-5-12)24-17-3-1-2-10-20-17/h1-11H,(H,22,23)
AuxInfo	1/1/N:1,2,9,3,4,5,7,8,6,11,10,13,14,16,12,15,18,17,19,20,21,22,24,25,23/E:(4,5)(7,8)(22,23)/F:1,2,9,3,4,5,7,8,6,11,10,13,14,16,12,15,18,17,19,20,21,24,22,25,23/E:(4,5)(7,8)/rA:37nCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHH/rB:d1;;;;d5;d3;s4;s1;;s2;s10;s3d4;s5d10;s6s12;s7d8;d12s13;d9;s14;d11s18;d15;d19;s17s21;s19;s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;/rC:6.1965,-5.4999,0;6.8701,-4.7608,0;3.9814,-1.4689,0;2.3313,-2.0048,0;0,1.0058,0;.868,1.5138,0;4.292,-2.4249,0;2.6418,-2.9609,0;5.2184,-5.2919,0;.868,-.4978,0;6.5624,-3.8038,0;1.736,-.0012,0;3.0027,-1.2637,0;;1.736,1.0058,0;3.6237,-3.1758,0;2.6938,-.3126,0;4.9107,-4.3349,0;-.8653,-.5013,0;5.5812,-3.586,0;2.6939,1.3169,0;-1.732,-.0025,0;3.2858,.5021,0;-.8639,-1.5013,0;3.9326,-4.1269,0;6.3496,-5.9759,0;7.3587,-4.867,0;4.3155,-1.0969,0;1.8424,-1.9001,0;-.4337,1.2545,0;.868,2.0138,0;4.7813,-2.5275,0;2.3061,-3.3314,0;4.8832,-5.6629,0;.8677,-.9978,0;6.8992,-3.4343,0;-1.2965,-1.7519,0;
Duplicates	CHEMBL5195827
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195827.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195827.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195827.sdf