CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199818 (2542813)

Formula C₁₈H₁₈N₂O₆

MW 358.35

InChIKey BYJMKAJMYIJWSW-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 -209.21175

PM7_Total_Energy_ev -4598.68249

PM7_Electronic_Energy_ev -31694.78317

PM7_Dipole_Debye 5.17422

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.21

PM7_LUMO_Energy_ev -0.89

PM7_COSMO_Area_square_ang 380.22

PM7_COSMO_Volue_cubic_ang 410.42

PM7_Electron_Affinity_ev 0.89

PM7_Ionization_Energy_ev 8.21

PM7_Energy_Gap_ev 7.32

PM7_Global_Hardness_ev 3.66

PM7_Global_Softness_ev 0.273224043715847

PM7_Chemical_Potential_ev -4.55

PM7_Electronigativity_ev 4.55

PM7_Back_Donation_Energy_ev -0.915

PM7_Electrophilicity_ev 2.828210382513661

OPENEYE_Name 5-[[4-(2-carboxyethylcarbamoyl)phenyl]methylamino]-2-hydroxy-benzoic acid

SMILES c1cc(ccc1C(=O)NCCC(=O)O)CNc2ccc(c(c2)C(=O)O)O

Canonical_SMILES OC(=O)CCNC(=O)c1ccc(cc1)CNc1ccc(c(c1)C(=O)O)O

InChI 1/C18H18N2O6/c21-15-6-5-13(9-14(15)18(25)26)20-10-11-1-3-12(4-2-11)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/c21-15-6-5-13(9-14(15)18(25)26)20-10-11-1-3-12(4-2-11)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:3,4,1,2,5,6,17,18,7,16,10,8,11,9,12,15,13,14,20,19,24,23,26,21,22,25/E:(1,2)(3,4)(22,23)(25,26)/F:3,4,1,2,5,6,17,18,7,16,10,8,11,9,12,15,13,14,20,19,24,26,23,21,25,22/E:(1,2)(3,4)/rA:44nCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s7;s3d4;s5d7;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;-.8675,1.5027,0;.8675,1.5027,0;.8631,5.5104,0;1.7337,6.013,0;1.7306,4.0079,0;;2.6012,4.5105,0;0,2.0104,0;.866,4.5104,0;2.6071,5.5156,0;0,-1,0;3.4657,4.0079,0;.866,-4.5,0;0,3.0104,0;.866,-3.5,0;.866,-2.5,0;0,4.0104,0;.866,-1.5,0;-.866,-1.5,0;3.4627,3.0079,0;0,-5,0;3.4731,6.0156,0;4.3332,4.5054,0;1.7321,-5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4297,5.7598,0;1.7322,6.513,0;1.7299,3.5079,0;-.5,3.0104,0;.5,3.0104,0;.366,-3.5,0;1.366,-3.5,0;.366,-2.5,0;1.366,-2.5,0;-.433,4.2604,0;1.299,-1.25,0;3.4731,6.5156,0;4.7655,4.2541,0;1.7321,-5.5,0;

Duplicates CHEMBL5199818

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199818.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199818.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199818.sdf

Formula	C₁₈H₁₈N₂O₆
MW	358.35
InChIKey	BYJMKAJMYIJWSW-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	-209.21175
PM7_Total_Energy_ev	-4598.68249
PM7_Electronic_Energy_ev	-31694.78317
PM7_Dipole_Debye	5.17422
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.21
PM7_LUMO_Energy_ev	-0.89
PM7_COSMO_Area_square_ang	380.22
PM7_COSMO_Volue_cubic_ang	410.42
PM7_Electron_Affinity_ev	0.89
PM7_Ionization_Energy_ev	8.21
PM7_Energy_Gap_ev	7.32
PM7_Global_Hardness_ev	3.66
PM7_Global_Softness_ev	0.273224043715847
PM7_Chemical_Potential_ev	-4.55
PM7_Electronigativity_ev	4.55
PM7_Back_Donation_Energy_ev	-0.915
PM7_Electrophilicity_ev	2.828210382513661
OPENEYE_Name	5-[[4-(2-carboxyethylcarbamoyl)phenyl]methylamino]-2-hydroxy-benzoic acid
SMILES	c1cc(ccc1C(=O)NCCC(=O)O)CNc2ccc(c(c2)C(=O)O)O
Canonical_SMILES	OC(=O)CCNC(=O)c1ccc(cc1)CNc1ccc(c(c1)C(=O)O)O
InChI	1/C18H18N2O6/c21-15-6-5-13(9-14(15)18(25)26)20-10-11-1-3-12(4-2-11)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/c21-15-6-5-13(9-14(15)18(25)26)20-10-11-1-3-12(4-2-11)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:3,4,1,2,5,6,17,18,7,16,10,8,11,9,12,15,13,14,20,19,24,23,26,21,22,25/E:(1,2)(3,4)(22,23)(25,26)/F:3,4,1,2,5,6,17,18,7,16,10,8,11,9,12,15,13,14,20,19,24,26,23,21,25,22/E:(1,2)(3,4)/rA:44nCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s7;s3d4;s5d7;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;-.8675,1.5027,0;.8675,1.5027,0;.8631,5.5104,0;1.7337,6.013,0;1.7306,4.0079,0;;2.6012,4.5105,0;0,2.0104,0;.866,4.5104,0;2.6071,5.5156,0;0,-1,0;3.4657,4.0079,0;.866,-4.5,0;0,3.0104,0;.866,-3.5,0;.866,-2.5,0;0,4.0104,0;.866,-1.5,0;-.866,-1.5,0;3.4627,3.0079,0;0,-5,0;3.4731,6.0156,0;4.3332,4.5054,0;1.7321,-5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4297,5.7598,0;1.7322,6.513,0;1.7299,3.5079,0;-.5,3.0104,0;.5,3.0104,0;.366,-3.5,0;1.366,-3.5,0;.366,-2.5,0;1.366,-2.5,0;-.433,4.2604,0;1.299,-1.25,0;3.4731,6.5156,0;4.7655,4.2541,0;1.7321,-5.5,0;
Duplicates	CHEMBL5199818
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199818.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199818.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199818.sdf