CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199436_m2 (2542397)

Formula C₁₈H₁₈N₂O₆

MW 358.35

InChIKey ZLSYPJDKUZNZPH-OUPXVBTDNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.39

logP 2.3709

PSA 135.96

MR 93.599

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.87917

PM7_Total_Energy_ev -4598.88497

PM7_Electronic_Energy_ev -31606.17562

PM7_Dipole_Debye 2.74142

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.523

PM7_LUMO_Energy_ev -1.035

PM7_COSMO_Area_square_ang 380.84

PM7_COSMO_Volue_cubic_ang 410.61

PM7_Electron_Affinity_ev 1.035

PM7_Ionization_Energy_ev 8.523

PM7_Energy_Gap_ev 7.488

PM7_Global_Hardness_ev 3.744

PM7_Global_Softness_ev 0.2670940170940171

PM7_Chemical_Potential_ev -4.779

PM7_Electronigativity_ev 4.779

PM7_Back_Donation_Energy_ev -0.936

PM7_Electrophilicity_ev 3.0500588942307694

OPENEYE_Name 5-[[4-(2-carboxyethylcarbamoyl)anilino]methyl]-2-hydroxy-benzoic acid

SMILES c1cc(ccc1C(=O)NCCC(=O)O)NCc2ccc(c(c2)C(=O)O)O

Canonical_SMILES OC(=O)CCNC(=O)c1ccc(cc1)NCc1ccc(c(c1)C(=O)O)O

InChI 1/C18H18N2O6/c21-15-6-1-11(9-14(15)18(25)26)10-20-13-4-2-12(3-5-13)17(24)19-8-7-16(22)23/h1-6,9,20-21H,7-8,10H2,(H,19,24)(H,22,23)(H,25,26)/f/h19,22,25H

InChI_3D 1S/C18H18N2O6/c21-15-6-1-11(9-14(15)18(25)26)10-20-13-4-2-12(3-5-13)17(24)19-8-7-16(22)23/h1-6,9,20-21H,7-8,10H2,(H,19,24)(H,22,23)(H,25,26)

AuxInfo 1/1/N:3,1,2,4,5,6,17,18,7,16,10,8,11,9,12,15,13,14,20,19,24,23,26,21,22,25/E:(2,3)(4,5)(22,23)(25,26)/F:3,1,2,4,5,6,17,18,7,16,10,8,11,9,12,15,13,14,20,19,24,26,23,21,25,22/E:(2,3)(4,5)/rA:44nCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s7;s3d7;s4d5;s6d9;s8;s9;;s10;s15;s17;s11s16;s13s18;d13;d14;d15;s12;s14;s15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s20;s24;s25;s26;/rC:-.8675,.4975,0;.8675,.4975,0;-2.5966,3.5079,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4672,4.0105,0;-1.7291,5.0104,0;;-2.5997,5.513,0;-1.7321,4.0104,0;0,2.0104,0;-3.4731,5.0156,0;0,-1,0;-2.5967,6.513,0;.866,-4.5,0;-.866,3.5104,0;.866,-3.5,0;.866,-2.5,0;0,3.0104,0;.866,-1.5,0;-.866,-1.5,0;-1.7292,7.0105,0;0,-5,0;-4.3391,5.5156,0;-3.4613,7.0156,0;1.7321,-5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.5959,3.0079,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.8995,3.7592,0;-1.2958,5.2598,0;-.616,3.9434,0;-1.116,3.0774,0;.366,-3.5,0;1.366,-3.5,0;.366,-2.5,0;1.366,-2.5,0;.433,3.2604,0;1.299,-1.25,0;-4.7721,5.2656,0;-3.4598,7.5156,0;1.7321,-5.5,0;

Duplicates CHEMBL5199436_m2;CHEMBL5222605

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199436_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199436_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199436_m2.sdf

Formula	C₁₈H₁₈N₂O₆
MW	358.35
InChIKey	ZLSYPJDKUZNZPH-OUPXVBTDNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.39
logP	2.3709
PSA	135.96
MR	93.599
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.87917
PM7_Total_Energy_ev	-4598.88497
PM7_Electronic_Energy_ev	-31606.17562
PM7_Dipole_Debye	2.74142
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.523
PM7_LUMO_Energy_ev	-1.035
PM7_COSMO_Area_square_ang	380.84
PM7_COSMO_Volue_cubic_ang	410.61
PM7_Electron_Affinity_ev	1.035
PM7_Ionization_Energy_ev	8.523
PM7_Energy_Gap_ev	7.488
PM7_Global_Hardness_ev	3.744
PM7_Global_Softness_ev	0.2670940170940171
PM7_Chemical_Potential_ev	-4.779
PM7_Electronigativity_ev	4.779
PM7_Back_Donation_Energy_ev	-0.936
PM7_Electrophilicity_ev	3.0500588942307694
OPENEYE_Name	5-[[4-(2-carboxyethylcarbamoyl)anilino]methyl]-2-hydroxy-benzoic acid
SMILES	c1cc(ccc1C(=O)NCCC(=O)O)NCc2ccc(c(c2)C(=O)O)O
Canonical_SMILES	OC(=O)CCNC(=O)c1ccc(cc1)NCc1ccc(c(c1)C(=O)O)O
InChI	1/C18H18N2O6/c21-15-6-1-11(9-14(15)18(25)26)10-20-13-4-2-12(3-5-13)17(24)19-8-7-16(22)23/h1-6,9,20-21H,7-8,10H2,(H,19,24)(H,22,23)(H,25,26)/f/h19,22,25H
InChI_3D	1S/C18H18N2O6/c21-15-6-1-11(9-14(15)18(25)26)10-20-13-4-2-12(3-5-13)17(24)19-8-7-16(22)23/h1-6,9,20-21H,7-8,10H2,(H,19,24)(H,22,23)(H,25,26)
AuxInfo	1/1/N:3,1,2,4,5,6,17,18,7,16,10,8,11,9,12,15,13,14,20,19,24,23,26,21,22,25/E:(2,3)(4,5)(22,23)(25,26)/F:3,1,2,4,5,6,17,18,7,16,10,8,11,9,12,15,13,14,20,19,24,26,23,21,25,22/E:(2,3)(4,5)/rA:44nCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s7;s3d7;s4d5;s6d9;s8;s9;;s10;s15;s17;s11s16;s13s18;d13;d14;d15;s12;s14;s15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s20;s24;s25;s26;/rC:-.8675,.4975,0;.8675,.4975,0;-2.5966,3.5079,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4672,4.0105,0;-1.7291,5.0104,0;;-2.5997,5.513,0;-1.7321,4.0104,0;0,2.0104,0;-3.4731,5.0156,0;0,-1,0;-2.5967,6.513,0;.866,-4.5,0;-.866,3.5104,0;.866,-3.5,0;.866,-2.5,0;0,3.0104,0;.866,-1.5,0;-.866,-1.5,0;-1.7292,7.0105,0;0,-5,0;-4.3391,5.5156,0;-3.4613,7.0156,0;1.7321,-5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.5959,3.0079,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.8995,3.7592,0;-1.2958,5.2598,0;-.616,3.9434,0;-1.116,3.0774,0;.366,-3.5,0;1.366,-3.5,0;.366,-2.5,0;1.366,-2.5,0;.433,3.2604,0;1.299,-1.25,0;-4.7721,5.2656,0;-3.4598,7.5156,0;1.7321,-5.5,0;
Duplicates	CHEMBL5199436_m2;CHEMBL5222605
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199436_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199436_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199436_m2.sdf