CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08486 (8093)

Formula C₂₀H₂₃NO₄

MW 341.41

InChIKey BNFRJXLZYUTIII-NPQUBYNZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.4

logP 3.7996

PSA 75.63

MR 97.8965

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.1913

PM7_Total_Energy_ev -4135.3851

PM7_Electronic_Energy_ev -31487.16665

PM7_Dipole_Debye 4.21806

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.876

PM7_LUMO_Energy_ev -0.365

PM7_COSMO_Area_square_ang 376.39

PM7_COSMO_Volue_cubic_ang 424.61

PM7_Electron_Affinity_ev 0.365

PM7_Ionization_Energy_ev 8.876

PM7_Energy_Gap_ev 8.511

PM7_Global_Hardness_ev 4.2555

PM7_Global_Softness_ev 0.2349900129244507

PM7_Chemical_Potential_ev -4.6205

PM7_Electronigativity_ev 4.6205

PM7_Back_Donation_Energy_ev -1.063875

PM7_Electrophilicity_ev 2.50840327223593

OPENEYE_Name 2-[4-[2-(3,5-dimethylanilino)-2-oxo-ethyl]phenoxy]-2-methyl-propanoic acid

SMILES c1cc(ccc1CC(=O)Nc2cc(cc(c2)C)C)OC(C(=O)O)(C)C

Canonical_SMILES O=C(Nc1cc(C)cc(c1)C)Cc1ccc(cc1)OC(C(=O)O)(C)C

InChI 1/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24)/f/h21,23H

InChI_3D 1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24)

AuxInfo 1/1/N:15,16,17,18,1,2,3,4,5,6,7,19,9,10,8,11,12,13,14,20,21,22,23,24,25/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(23,24)/F:15,16,17,18,1,2,3,4,5,6,7,19,9,10,8,11,12,13,14,20,21,22,24,23,25/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)/rA:48nCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s5d7;d6s7;s3d4;;;s9;s10;;;s8s13;s14s17s18;s11s13;d13;d14;s14;s12s20;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s21;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.866,-5.5104,0;1.7335,-4.0077,0;-.0015,-4.0077,0;;1.7335,-5.0129,0;-.0015,-5.0129,0;.866,-3.5,0;0,2.0104,0;0,-2,0;-1.7321,4.0104,0;2.5988,-5.5142,0;-.8668,-5.5142,0;-.366,4.3764,0;-1.366,2.6444,0;0,-1,0;-.866,3.5104,0;.866,-2.5,0;-.866,-2.5,0;-1.7321,5.0104,0;-2.5981,3.5104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.866,-6.0104,0;2.1673,-3.759,0;-.4352,-3.759,0;2.3482,-5.9468,0;2.8495,-5.0815,0;3.0315,-5.7648,0;-.6161,-5.9468,0;-1.1174,-5.0815,0;-1.2994,-5.7648,0;-.799,4.6264,0;.067,4.1264,0;-.116,4.8094,0;-.933,2.3944,0;-1.799,2.8944,0;-1.616,2.2114,0;.5,-1,0;-.5,-1,0;1.299,-2.25,0;-3.0311,3.7604,0;

Duplicates DB08486

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08486.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08486.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08486.sdf

Formula	C₂₀H₂₃NO₄
MW	341.41
InChIKey	BNFRJXLZYUTIII-NPQUBYNZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.4
logP	3.7996
PSA	75.63
MR	97.8965
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.1913
PM7_Total_Energy_ev	-4135.3851
PM7_Electronic_Energy_ev	-31487.16665
PM7_Dipole_Debye	4.21806
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.876
PM7_LUMO_Energy_ev	-0.365
PM7_COSMO_Area_square_ang	376.39
PM7_COSMO_Volue_cubic_ang	424.61
PM7_Electron_Affinity_ev	0.365
PM7_Ionization_Energy_ev	8.876
PM7_Energy_Gap_ev	8.511
PM7_Global_Hardness_ev	4.2555
PM7_Global_Softness_ev	0.2349900129244507
PM7_Chemical_Potential_ev	-4.6205
PM7_Electronigativity_ev	4.6205
PM7_Back_Donation_Energy_ev	-1.063875
PM7_Electrophilicity_ev	2.50840327223593
OPENEYE_Name	2-[4-[2-(3,5-dimethylanilino)-2-oxo-ethyl]phenoxy]-2-methyl-propanoic acid
SMILES	c1cc(ccc1CC(=O)Nc2cc(cc(c2)C)C)OC(C(=O)O)(C)C
Canonical_SMILES	O=C(Nc1cc(C)cc(c1)C)Cc1ccc(cc1)OC(C(=O)O)(C)C
InChI	1/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24)/f/h21,23H
InChI_3D	1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24)
AuxInfo	1/1/N:15,16,17,18,1,2,3,4,5,6,7,19,9,10,8,11,12,13,14,20,21,22,23,24,25/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(23,24)/F:15,16,17,18,1,2,3,4,5,6,7,19,9,10,8,11,12,13,14,20,21,22,24,23,25/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)/rA:48nCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s5d7;d6s7;s3d4;;;s9;s10;;;s8s13;s14s17s18;s11s13;d13;d14;s14;s12s20;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s21;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.866,-5.5104,0;1.7335,-4.0077,0;-.0015,-4.0077,0;;1.7335,-5.0129,0;-.0015,-5.0129,0;.866,-3.5,0;0,2.0104,0;0,-2,0;-1.7321,4.0104,0;2.5988,-5.5142,0;-.8668,-5.5142,0;-.366,4.3764,0;-1.366,2.6444,0;0,-1,0;-.866,3.5104,0;.866,-2.5,0;-.866,-2.5,0;-1.7321,5.0104,0;-2.5981,3.5104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.866,-6.0104,0;2.1673,-3.759,0;-.4352,-3.759,0;2.3482,-5.9468,0;2.8495,-5.0815,0;3.0315,-5.7648,0;-.6161,-5.9468,0;-1.1174,-5.0815,0;-1.2994,-5.7648,0;-.799,4.6264,0;.067,4.1264,0;-.116,4.8094,0;-.933,2.3944,0;-1.799,2.8944,0;-1.616,2.2114,0;.5,-1,0;-.5,-1,0;1.299,-2.25,0;-3.0311,3.7604,0;
Duplicates	DB08486
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08486.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08486.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08486.sdf