CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01393 (1566)

Formula C₁₉H₂₀ClNO₄

MW 361.82

InChIKey IIBYAHWJQTYFKB-NPQUBYNZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 9

Unbranched_Chain 3

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 3.48

logP 3.9454

PSA 75.63

MR 96.465

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.18613

PM7_Total_Energy_ev -4238.39517

PM7_Electronic_Energy_ev -31471.71611

PM7_Dipole_Debye 5.41892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.044

PM7_LUMO_Energy_ev -0.797

PM7_COSMO_Area_square_ang 373.85

PM7_COSMO_Volue_cubic_ang 429.35

PM7_Electron_Affinity_ev 0.797

PM7_Ionization_Energy_ev 9.044

PM7_Energy_Gap_ev 8.247

PM7_Global_Hardness_ev 4.1235

PM7_Global_Softness_ev 0.24251242876197404

PM7_Chemical_Potential_ev -4.9205

PM7_Electronigativity_ev 4.9205

PM7_Back_Donation_Energy_ev -1.030875

PM7_Electrophilicity_ev 2.9357730386807326

OPENEYE_Name 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methyl-propanoic acid

SMILES c1cc(ccc1C(=O)NCCc2ccc(cc2)OC(C(=O)O)(C)C)Cl

Canonical_SMILES Clc1ccc(cc1)C(=O)NCCc1ccc(cc1)OC(C(=O)O)(C)C

InChI 1/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)/f/h21,23H

InChI_3D 1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)

AuxInfo 1/1/N:15,16,3,4,1,2,7,8,5,6,17,18,10,9,12,11,13,14,19,25,20,21,22,23,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)(23,24)/F:15,16,3,4,1,2,7,8,5,6,17,18,10,9,12,11,13,14,19,25,20,21,23,22,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:45nCCCCCCCCCCCCCCCCCCCNOOOOClHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;s9;;;;s10;s17;s14s15s16;s13s18;d13;d14;s14;s11s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s20;s23;/rC:-.8675,.4975,0;.8675,.4975,0;4.3287,-.5025,0;3.4612,1,0;5.1992,.0001,0;4.3317,1.5026,0;-.8675,1.5027,0;.8675,1.5027,0;;3.4641,0,0;5.2052,1.0052,0;0,2.0104,0;0,-1,0;6.0712,3.5052,0;7.0712,2.5052,0;5.0712,2.5052,0;2.5981,-.5,0;1.7321,-1,0;6.0712,2.5052,0;.866,-1.5,0;-.866,-1.5,0;6.9372,4.0052,0;5.2052,4.0052,0;6.0712,1.5052,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;4.328,-1.0025,0;3.0278,1.2494,0;5.6315,-.2512,0;4.3303,2.0026,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.0712,3.0052,0;7.0712,2.0052,0;7.5712,2.5052,0;5.0712,2.0052,0;5.0712,3.0052,0;4.5712,2.5052,0;2.3481,-.067,0;2.8481,-.933,0;1.4821,-.567,0;1.9821,-1.433,0;.866,-2,0;5.2052,4.5052,0;

Duplicates DB01393

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01393.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01393.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01393.sdf

Formula	C₁₉H₂₀ClNO₄
MW	361.82
InChIKey	IIBYAHWJQTYFKB-NPQUBYNZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	9
Unbranched_Chain	3
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	3.48
logP	3.9454
PSA	75.63
MR	96.465
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.18613
PM7_Total_Energy_ev	-4238.39517
PM7_Electronic_Energy_ev	-31471.71611
PM7_Dipole_Debye	5.41892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.044
PM7_LUMO_Energy_ev	-0.797
PM7_COSMO_Area_square_ang	373.85
PM7_COSMO_Volue_cubic_ang	429.35
PM7_Electron_Affinity_ev	0.797
PM7_Ionization_Energy_ev	9.044
PM7_Energy_Gap_ev	8.247
PM7_Global_Hardness_ev	4.1235
PM7_Global_Softness_ev	0.24251242876197404
PM7_Chemical_Potential_ev	-4.9205
PM7_Electronigativity_ev	4.9205
PM7_Back_Donation_Energy_ev	-1.030875
PM7_Electrophilicity_ev	2.9357730386807326
OPENEYE_Name	2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methyl-propanoic acid
SMILES	c1cc(ccc1C(=O)NCCc2ccc(cc2)OC(C(=O)O)(C)C)Cl
Canonical_SMILES	Clc1ccc(cc1)C(=O)NCCc1ccc(cc1)OC(C(=O)O)(C)C
InChI	1/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)/f/h21,23H
InChI_3D	1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)
AuxInfo	1/1/N:15,16,3,4,1,2,7,8,5,6,17,18,10,9,12,11,13,14,19,25,20,21,22,23,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)(23,24)/F:15,16,3,4,1,2,7,8,5,6,17,18,10,9,12,11,13,14,19,25,20,21,23,22,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:45nCCCCCCCCCCCCCCCCCCCNOOOOClHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;s9;;;;s10;s17;s14s15s16;s13s18;d13;d14;s14;s11s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s20;s23;/rC:-.8675,.4975,0;.8675,.4975,0;4.3287,-.5025,0;3.4612,1,0;5.1992,.0001,0;4.3317,1.5026,0;-.8675,1.5027,0;.8675,1.5027,0;;3.4641,0,0;5.2052,1.0052,0;0,2.0104,0;0,-1,0;6.0712,3.5052,0;7.0712,2.5052,0;5.0712,2.5052,0;2.5981,-.5,0;1.7321,-1,0;6.0712,2.5052,0;.866,-1.5,0;-.866,-1.5,0;6.9372,4.0052,0;5.2052,4.0052,0;6.0712,1.5052,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;4.328,-1.0025,0;3.0278,1.2494,0;5.6315,-.2512,0;4.3303,2.0026,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.0712,3.0052,0;7.0712,2.0052,0;7.5712,2.5052,0;5.0712,2.0052,0;5.0712,3.0052,0;4.5712,2.5052,0;2.3481,-.067,0;2.8481,-.933,0;1.4821,-.567,0;1.9821,-1.433,0;.866,-2,0;5.2052,4.5052,0;
Duplicates	DB01393
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01393.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01393.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01393.sdf