CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190570 (2532806)

Formula C₁₈H₁₆N₂O₅

MW 340.33

InChIKey ZMNWRFMEXRIOLZ-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.11

logP 3.8844

PSA 115.82

MR 92.42

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.98264

PM7_Total_Energy_ev -4274.24367

PM7_Electronic_Energy_ev -31161.44271

PM7_Dipole_Debye 1.35144

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.072

PM7_LUMO_Energy_ev -0.63

PM7_COSMO_Area_square_ang 344.84

PM7_COSMO_Volue_cubic_ang 385.57

PM7_Electron_Affinity_ev 0.63

PM7_Ionization_Energy_ev 8.072

PM7_Energy_Gap_ev 7.442

PM7_Global_Hardness_ev 3.721

PM7_Global_Softness_ev 0.26874496103198064

PM7_Chemical_Potential_ev -4.351

PM7_Electronigativity_ev 4.351

PM7_Back_Donation_Energy_ev -0.93025

PM7_Electrophilicity_ev 2.5438324375167967

OPENEYE_Name 2-[4-(3,5-dimethylisoxazol-4-yl)-2,6-dihydroxy-anilino]benzoic acid

SMILES c1ccc(c(c1)C(=O)O)Nc2c(cc(cc2O)c3c(noc3C)C)O

Canonical_SMILES Oc1cc(cc(c1Nc1ccccc1C(=O)O)O)c1c(C)noc1C

InChI 1/C18H16N2O5/c1-9-16(10(2)25-20-9)11-7-14(21)17(15(22)8-11)19-13-6-4-3-5-12(13)18(23)24/h3-8,19,21-22H,1-2H3,(H,23,24)/f/h23H

InChI_3D 1S/C18H16N2O5/c1-9-16(10(2)25-20-9)11-7-14(21)17(15(22)8-11)19-13-6-4-3-5-12(13)18(23)24/h3-8,19,21-22H,1-2H3,(H,23,24)

AuxInfo 1/1/N:17,18,1,2,3,4,5,6,14,15,7,9,10,12,13,8,11,16,20,19,23,24,21,25,22/E:(7,8)(14,15)(21,22)(23,24)/F:17,18,1,2,3,4,5,6,14,15,7,9,10,12,13,8,11,16,20,19,23,24,25,21,22/E:(7,8)(14,15)(21,22)/rA:41nCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5s6;s7;d3;d4s9;;s5d11;d6s11;s8;d8;s9;s14;s15;d14;s10s11;d16;s15s19;s12;s13;s16;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s20;s23;s24;s25;/rC:-.852,-6.6786,0;-.2573,-5.8747,0;-1.8463,-6.5713,0;-.6609,-4.954,0;-1.5834,-.7039,0;-.1825,-1.7277,0;-.5888,-.8082,0;;-2.2499,-5.6507,0;-1.6592,-4.8374,0;-1.7695,-2.429,0;-2.1758,-1.5096,0;-.7708,-2.5427,0;1.0015,0,0;-.3065,.9518,0;-3.2441,-5.5434,0;1.5883,-.8097,0;-1.2577,1.2604,0;1.3133,.9518,0;-2.3619,-3.2346,0;-3.8341,-6.3508,0;.5008,1.5426,0;-3.1699,-1.4008,0;-.3666,-3.4574,0;-3.6483,-4.6287,0;-.6513,-7.1365,0;.2396,-5.9305,0;-2.1419,-6.9745,0;-.3635,-4.5521,0;-1.7855,-.2465,0;.3147,-1.7798,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-2.8588,-3.1795,0;-3.4655,-1.8041,0;.1305,-3.511,0;-4.1454,-4.5751,0;

Duplicates CHEMBL5190570

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190570.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190570.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190570.sdf

Formula	C₁₈H₁₆N₂O₅
MW	340.33
InChIKey	ZMNWRFMEXRIOLZ-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.11
logP	3.8844
PSA	115.82
MR	92.42
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.98264
PM7_Total_Energy_ev	-4274.24367
PM7_Electronic_Energy_ev	-31161.44271
PM7_Dipole_Debye	1.35144
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.072
PM7_LUMO_Energy_ev	-0.63
PM7_COSMO_Area_square_ang	344.84
PM7_COSMO_Volue_cubic_ang	385.57
PM7_Electron_Affinity_ev	0.63
PM7_Ionization_Energy_ev	8.072
PM7_Energy_Gap_ev	7.442
PM7_Global_Hardness_ev	3.721
PM7_Global_Softness_ev	0.26874496103198064
PM7_Chemical_Potential_ev	-4.351
PM7_Electronigativity_ev	4.351
PM7_Back_Donation_Energy_ev	-0.93025
PM7_Electrophilicity_ev	2.5438324375167967
OPENEYE_Name	2-[4-(3,5-dimethylisoxazol-4-yl)-2,6-dihydroxy-anilino]benzoic acid
SMILES	c1ccc(c(c1)C(=O)O)Nc2c(cc(cc2O)c3c(noc3C)C)O
Canonical_SMILES	Oc1cc(cc(c1Nc1ccccc1C(=O)O)O)c1c(C)noc1C
InChI	1/C18H16N2O5/c1-9-16(10(2)25-20-9)11-7-14(21)17(15(22)8-11)19-13-6-4-3-5-12(13)18(23)24/h3-8,19,21-22H,1-2H3,(H,23,24)/f/h23H
InChI_3D	1S/C18H16N2O5/c1-9-16(10(2)25-20-9)11-7-14(21)17(15(22)8-11)19-13-6-4-3-5-12(13)18(23)24/h3-8,19,21-22H,1-2H3,(H,23,24)
AuxInfo	1/1/N:17,18,1,2,3,4,5,6,14,15,7,9,10,12,13,8,11,16,20,19,23,24,21,25,22/E:(7,8)(14,15)(21,22)(23,24)/F:17,18,1,2,3,4,5,6,14,15,7,9,10,12,13,8,11,16,20,19,23,24,25,21,22/E:(7,8)(14,15)(21,22)/rA:41nCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5s6;s7;d3;d4s9;;s5d11;d6s11;s8;d8;s9;s14;s15;d14;s10s11;d16;s15s19;s12;s13;s16;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s20;s23;s24;s25;/rC:-.852,-6.6786,0;-.2573,-5.8747,0;-1.8463,-6.5713,0;-.6609,-4.954,0;-1.5834,-.7039,0;-.1825,-1.7277,0;-.5888,-.8082,0;;-2.2499,-5.6507,0;-1.6592,-4.8374,0;-1.7695,-2.429,0;-2.1758,-1.5096,0;-.7708,-2.5427,0;1.0015,0,0;-.3065,.9518,0;-3.2441,-5.5434,0;1.5883,-.8097,0;-1.2577,1.2604,0;1.3133,.9518,0;-2.3619,-3.2346,0;-3.8341,-6.3508,0;.5008,1.5426,0;-3.1699,-1.4008,0;-.3666,-3.4574,0;-3.6483,-4.6287,0;-.6513,-7.1365,0;.2396,-5.9305,0;-2.1419,-6.9745,0;-.3635,-4.5521,0;-1.7855,-.2465,0;.3147,-1.7798,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-2.8588,-3.1795,0;-3.4655,-1.8041,0;.1305,-3.511,0;-4.1454,-4.5751,0;
Duplicates	CHEMBL5190570
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190570.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190570.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190570.sdf