CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187917 (2529858)

Formula C₁₈H₁₆N₂O₇

MW 372.33

InChIKey BSAWWSZUJHWQIT-UVZRFMEHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.11

logP 2.0111

PSA 153.03

MR 94.0205

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -249.94108

PM7_Total_Energy_ev -4867.30064

PM7_Electronic_Energy_ev -33480.10309

PM7_Dipole_Debye 3.85182

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.055

PM7_LUMO_Energy_ev -1.216

PM7_COSMO_Area_square_ang 380.27

PM7_COSMO_Volue_cubic_ang 412.3

PM7_Electron_Affinity_ev 1.216

PM7_Ionization_Energy_ev 9.055

PM7_Energy_Gap_ev 7.839

PM7_Global_Hardness_ev 3.9195

PM7_Global_Softness_ev 0.25513458349279244

PM7_Chemical_Potential_ev -5.1355

PM7_Electronigativity_ev 5.1355

PM7_Back_Donation_Energy_ev -0.979875

PM7_Electrophilicity_ev 3.364378141344559

OPENEYE_Name 5-[[4-(2-carboxyethylcarbamoyl)benzoyl]amino]-2-hydroxy-benzoic acid

SMILES c1cc(ccc1C(=O)Nc2ccc(c(c2)C(=O)O)O)C(=O)NCCC(=O)O

Canonical_SMILES OC(=O)CCNC(=O)c1ccc(cc1)C(=O)Nc1ccc(c(c1)C(=O)O)O

InChI 1/C18H16N2O7/c21-14-6-5-12(9-13(14)18(26)27)20-17(25)11-3-1-10(2-4-11)16(24)19-8-7-15(22)23/h1-6,9,21H,7-8H2,(H,19,24)(H,20,25)(H,22,23)(H,26,27)/f/h19-20,22,26H

InChI_3D 1S/C18H16N2O7/c21-14-6-5-12(9-13(14)18(26)27)20-17(25)11-3-1-10(2-4-11)16(24)19-8-7-15(22)23/h1-6,9,21H,7-8H2,(H,19,24)(H,20,25)(H,22,23)(H,26,27)

AuxInfo 1/1/N:3,4,1,2,5,6,17,18,7,9,8,11,10,12,16,14,13,15,20,19,25,24,27,22,21,23,26/E:(1,2)(3,4)(22,23)(26,27)/F:3,4,1,2,5,6,17,18,7,9,8,11,10,12,16,14,13,15,20,19,25,27,24,22,21,26,23/E:(1,2)(3,4)/rA:43nCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s7;s5d7;s6d10;s8;s9;s10;;s16;s17;s11s13;s14s18;d13;d14;d15;d16;s12;s15;s16;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s20;s25;s26;s27;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7335,-2.9975,0;1.7335,-4.0027,0;-.0015,-2.9975,0;;0,2.0104,0;-.0015,-4.0027,0;.866,-2.5,0;.866,-4.5104,0;0,-1,0;0,3.0104,0;-.869,-4.5001,0;-.866,6.5104,0;-.866,5.5104,0;-.866,4.5104,0;.866,-1.5,0;-.866,3.5104,0;-.866,-1.5,0;.866,3.5104,0;-1.7335,-3.9976,0;0,7.0104,0;.866,-5.5104,0;-.8719,-5.5001,0;-1.7321,7.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,-2.7469,0;2.1673,-4.2514,0;-.4341,-2.7469,0;-.366,5.5104,0;-1.366,5.5104,0;-.366,4.5104,0;-1.366,4.5104,0;1.299,-1.25,0;-1.299,3.2604,0;1.299,-5.7604,0;-1.3057,-5.7489,0;-1.7321,7.5104,0;

Duplicates CHEMBL5187917

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187917.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187917.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187917.sdf

Formula	C₁₈H₁₆N₂O₇
MW	372.33
InChIKey	BSAWWSZUJHWQIT-UVZRFMEHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.11
logP	2.0111
PSA	153.03
MR	94.0205
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-249.94108
PM7_Total_Energy_ev	-4867.30064
PM7_Electronic_Energy_ev	-33480.10309
PM7_Dipole_Debye	3.85182
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.055
PM7_LUMO_Energy_ev	-1.216
PM7_COSMO_Area_square_ang	380.27
PM7_COSMO_Volue_cubic_ang	412.3
PM7_Electron_Affinity_ev	1.216
PM7_Ionization_Energy_ev	9.055
PM7_Energy_Gap_ev	7.839
PM7_Global_Hardness_ev	3.9195
PM7_Global_Softness_ev	0.25513458349279244
PM7_Chemical_Potential_ev	-5.1355
PM7_Electronigativity_ev	5.1355
PM7_Back_Donation_Energy_ev	-0.979875
PM7_Electrophilicity_ev	3.364378141344559
OPENEYE_Name	5-[[4-(2-carboxyethylcarbamoyl)benzoyl]amino]-2-hydroxy-benzoic acid
SMILES	c1cc(ccc1C(=O)Nc2ccc(c(c2)C(=O)O)O)C(=O)NCCC(=O)O
Canonical_SMILES	OC(=O)CCNC(=O)c1ccc(cc1)C(=O)Nc1ccc(c(c1)C(=O)O)O
InChI	1/C18H16N2O7/c21-14-6-5-12(9-13(14)18(26)27)20-17(25)11-3-1-10(2-4-11)16(24)19-8-7-15(22)23/h1-6,9,21H,7-8H2,(H,19,24)(H,20,25)(H,22,23)(H,26,27)/f/h19-20,22,26H
InChI_3D	1S/C18H16N2O7/c21-14-6-5-12(9-13(14)18(26)27)20-17(25)11-3-1-10(2-4-11)16(24)19-8-7-15(22)23/h1-6,9,21H,7-8H2,(H,19,24)(H,20,25)(H,22,23)(H,26,27)
AuxInfo	1/1/N:3,4,1,2,5,6,17,18,7,9,8,11,10,12,16,14,13,15,20,19,25,24,27,22,21,23,26/E:(1,2)(3,4)(22,23)(26,27)/F:3,4,1,2,5,6,17,18,7,9,8,11,10,12,16,14,13,15,20,19,25,27,24,22,21,26,23/E:(1,2)(3,4)/rA:43nCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s7;s5d7;s6d10;s8;s9;s10;;s16;s17;s11s13;s14s18;d13;d14;d15;d16;s12;s15;s16;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s20;s25;s26;s27;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7335,-2.9975,0;1.7335,-4.0027,0;-.0015,-2.9975,0;;0,2.0104,0;-.0015,-4.0027,0;.866,-2.5,0;.866,-4.5104,0;0,-1,0;0,3.0104,0;-.869,-4.5001,0;-.866,6.5104,0;-.866,5.5104,0;-.866,4.5104,0;.866,-1.5,0;-.866,3.5104,0;-.866,-1.5,0;.866,3.5104,0;-1.7335,-3.9976,0;0,7.0104,0;.866,-5.5104,0;-.8719,-5.5001,0;-1.7321,7.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,-2.7469,0;2.1673,-4.2514,0;-.4341,-2.7469,0;-.366,5.5104,0;-1.366,5.5104,0;-.366,4.5104,0;-1.366,4.5104,0;1.299,-1.25,0;-1.299,3.2604,0;1.299,-5.7604,0;-1.3057,-5.7489,0;-1.7321,7.5104,0;
Duplicates	CHEMBL5187917
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187917.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187917.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187917.sdf