CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188453 (2530434)

Formula C₁₉H₁₅NO₄

MW 321.33

InChIKey PPLCQGRPDWUMMR-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.71

logP 4.2934

PSA 103.78

MR 92.7237

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.52756

PM7_Total_Energy_ev -3903.64307

PM7_Electronic_Energy_ev -26376.70587

PM7_Dipole_Debye 0.53415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.802

PM7_LUMO_Energy_ev -0.853

PM7_COSMO_Area_square_ang 338.08

PM7_COSMO_Volue_cubic_ang 367.39

PM7_Electron_Affinity_ev 0.853

PM7_Ionization_Energy_ev 8.802

PM7_Energy_Gap_ev 7.949

PM7_Global_Hardness_ev 3.9745

PM7_Global_Softness_ev 0.2516039753428104

PM7_Chemical_Potential_ev -4.8275

PM7_Electronigativity_ev 4.8275

PM7_Back_Donation_Energy_ev -0.993625

PM7_Electrophilicity_ev 2.9317846584476035

OPENEYE_Name 2-amino-4-[4-(3,4-dihydroxyphenyl)phenyl]benzoic acid

SMILES c1cc(ccc1c2ccc(c(c2)N)C(=O)O)c3ccc(c(c3)O)O

Canonical_SMILES OC(=O)c1ccc(cc1N)c1ccc(cc1)c1ccc(c(c1)O)O

InChI 1/C19H15NO4/c20-16-9-13(5-7-15(16)19(23)24)11-1-3-12(4-2-11)14-6-8-17(21)18(22)10-14/h1-10,21-22H,20H2,(H,23,24)/f/h23H

InChI_3D 1S/C19H15NO4/c20-16-9-13(5-7-15(16)19(23)24)11-1-3-12(4-2-11)14-6-8-17(21)18(22)10-14/h1-10,21-22H,20H2,(H,23,24)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,22,23,21,24/E:(1,2)(3,4)(23,24)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,22,23,24,21/E:(1,2)(3,4)/rA:39nCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6;;;s1d2;s3d4;s5d9s11;s6d10s12;s7;s9d15;s8;s10d17;s15;s16;d19;s17;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s22;s23;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8653,-1.5013,0;-.8653,3.5117,0;.8697,-2.5013,0;-.8697,4.5117,0;-.8698,-1.5039,0;.8698,3.5143,0;;0,2.0104,0;0,-1,0;0,3.0104,0;-.0001,-3.0052,0;-.8743,-2.509,0;.0001,5.0156,0;.8743,4.5194,0;.0043,-4.0051,0;-1.7396,-3.0103,0;-.8595,-4.509,0;-.0043,6.0155,0;1.7396,5.0207,0;.8725,-4.5013,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,-1.2506,0;-1.298,3.261,0;1.3034,-2.75,0;-1.3034,4.7604,0;-1.3024,-1.2532,0;1.3024,3.2636,0;-1.7388,-3.5103,0;-2.1729,-2.7609,0;-.4384,6.2636,0;1.7388,5.5207,0;.8747,-5.0013,0;

Duplicates CHEMBL5188453

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188453.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188453.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188453.sdf

Formula	C₁₉H₁₅NO₄
MW	321.33
InChIKey	PPLCQGRPDWUMMR-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.71
logP	4.2934
PSA	103.78
MR	92.7237
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.52756
PM7_Total_Energy_ev	-3903.64307
PM7_Electronic_Energy_ev	-26376.70587
PM7_Dipole_Debye	0.53415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.802
PM7_LUMO_Energy_ev	-0.853
PM7_COSMO_Area_square_ang	338.08
PM7_COSMO_Volue_cubic_ang	367.39
PM7_Electron_Affinity_ev	0.853
PM7_Ionization_Energy_ev	8.802
PM7_Energy_Gap_ev	7.949
PM7_Global_Hardness_ev	3.9745
PM7_Global_Softness_ev	0.2516039753428104
PM7_Chemical_Potential_ev	-4.8275
PM7_Electronigativity_ev	4.8275
PM7_Back_Donation_Energy_ev	-0.993625
PM7_Electrophilicity_ev	2.9317846584476035
OPENEYE_Name	2-amino-4-[4-(3,4-dihydroxyphenyl)phenyl]benzoic acid
SMILES	c1cc(ccc1c2ccc(c(c2)N)C(=O)O)c3ccc(c(c3)O)O
Canonical_SMILES	OC(=O)c1ccc(cc1N)c1ccc(cc1)c1ccc(c(c1)O)O
InChI	1/C19H15NO4/c20-16-9-13(5-7-15(16)19(23)24)11-1-3-12(4-2-11)14-6-8-17(21)18(22)10-14/h1-10,21-22H,20H2,(H,23,24)/f/h23H
InChI_3D	1S/C19H15NO4/c20-16-9-13(5-7-15(16)19(23)24)11-1-3-12(4-2-11)14-6-8-17(21)18(22)10-14/h1-10,21-22H,20H2,(H,23,24)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,22,23,21,24/E:(1,2)(3,4)(23,24)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,22,23,24,21/E:(1,2)(3,4)/rA:39nCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6;;;s1d2;s3d4;s5d9s11;s6d10s12;s7;s9d15;s8;s10d17;s15;s16;d19;s17;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s22;s23;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8653,-1.5013,0;-.8653,3.5117,0;.8697,-2.5013,0;-.8697,4.5117,0;-.8698,-1.5039,0;.8698,3.5143,0;;0,2.0104,0;0,-1,0;0,3.0104,0;-.0001,-3.0052,0;-.8743,-2.509,0;.0001,5.0156,0;.8743,4.5194,0;.0043,-4.0051,0;-1.7396,-3.0103,0;-.8595,-4.509,0;-.0043,6.0155,0;1.7396,5.0207,0;.8725,-4.5013,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,-1.2506,0;-1.298,3.261,0;1.3034,-2.75,0;-1.3034,4.7604,0;-1.3024,-1.2532,0;1.3024,3.2636,0;-1.7388,-3.5103,0;-2.1729,-2.7609,0;-.4384,6.2636,0;1.7388,5.5207,0;.8747,-5.0013,0;
Duplicates	CHEMBL5188453
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188453.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188453.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188453.sdf