CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07028 (6373)

Formula C₁₆H₁₂BrClFNO₄

MW 416.63

InChIKey ZLIGBZRXAQNUFO-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 8

Unbranched_Chain 2

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 3.74

logP 4.0259

PSA 75.63

MR 89.664

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.30528

PM7_Total_Energy_ev -4449.35043

PM7_Electronic_Energy_ev -31442.38368

PM7_Dipole_Debye 1.78676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.786

PM7_LUMO_Energy_ev -1.207

PM7_COSMO_Area_square_ang 330.02

PM7_COSMO_Volue_cubic_ang 404.85

PM7_Electron_Affinity_ev 1.207

PM7_Ionization_Energy_ev 9.786

PM7_Energy_Gap_ev 8.579

PM7_Global_Hardness_ev 4.2895

PM7_Global_Softness_ev 0.23312740412635505

PM7_Chemical_Potential_ev -5.4965

PM7_Electronigativity_ev 5.4965

PM7_Back_Donation_Energy_ev -1.072375

PM7_Electrophilicity_ev 3.521565712787038

OPENEYE_Name 2-[2-[(4-bromo-2-fluoro-phenyl)methylcarbamoyl]-5-chloro-phenoxy]acetic acid

SMILES c1cc(cc(c1C(=O)NCc2ccc(cc2F)Br)OCC(=O)O)Cl

Canonical_SMILES OC(=O)COc1cc(Cl)ccc1C(=O)NCc1ccc(cc1F)Br

InChI 1/C16H12BrClFNO4/c17-10-2-1-9(13(19)5-10)7-20-16(23)12-4-3-11(18)6-14(12)24-8-15(21)22/h1-6H,7-8H2,(H,20,23)(H,21,22)/f/h20-21H

InChI_3D 1S/C16H12BrClFNO4/c17-10-2-1-9(13(19)5-10)7-20-16(23)12-4-3-11(18)6-14(12)24-8-15(21)22/h1-6H,7-8H2,(H,20,23)(H,21,22)

AuxInfo 1/1/N:2,4,3,1,6,5,15,16,8,12,11,7,10,9,14,13,24,23,22,17,19,20,18,21/E:(21,22)/F:2,4,3,1,6,5,15,16,8,12,11,7,10,9,14,13,24,23,22,17,20,19,18,21/rA:36nCCCCCCCCCCCCCCCCNOOOOFClBrHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;s7;;s8;s14;s13s15;d13;d14;s14;s9s16;s10;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s20;/rC:-.8675,.4975,0;1.7335,-3.9975,0;-.8675,1.5027,0;1.7335,-5.0027,0;.8675,1.5027,0;-.0015,-5.0027,0;;.866,-3.5,0;.8675,.4975,0;-.0015,-3.9975,0;0,2.0104,0;.866,-5.5104,0;0,-1,0;3.4663,.9937,0;.866,-2.5,0;2.5995,.495,0;.866,-1.5,0;-.866,-1.5,0;4.3316,.4925,0;3.4677,1.9937,0;1.7328,-.0038,0;-.8668,-3.4962,0;0,3.0104,0;.866,-6.5104,0;-1.3001,.2469,0;2.1662,-3.7469,0;-1.3012,1.7514,0;2.1673,-5.2514,0;1.3012,1.7514,0;-.4352,-5.2514,0;.366,-2.5,0;1.366,-2.5,0;2.8489,.0616,0;2.3502,.9284,0;1.299,-1.25,0;3.9011,2.2431,0;

Duplicates DB07028

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07028.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07028.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07028.sdf

Formula	C₁₆H₁₂BrClFNO₄
MW	416.63
InChIKey	ZLIGBZRXAQNUFO-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	8
Unbranched_Chain	2
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	3.74
logP	4.0259
PSA	75.63
MR	89.664
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.30528
PM7_Total_Energy_ev	-4449.35043
PM7_Electronic_Energy_ev	-31442.38368
PM7_Dipole_Debye	1.78676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.786
PM7_LUMO_Energy_ev	-1.207
PM7_COSMO_Area_square_ang	330.02
PM7_COSMO_Volue_cubic_ang	404.85
PM7_Electron_Affinity_ev	1.207
PM7_Ionization_Energy_ev	9.786
PM7_Energy_Gap_ev	8.579
PM7_Global_Hardness_ev	4.2895
PM7_Global_Softness_ev	0.23312740412635505
PM7_Chemical_Potential_ev	-5.4965
PM7_Electronigativity_ev	5.4965
PM7_Back_Donation_Energy_ev	-1.072375
PM7_Electrophilicity_ev	3.521565712787038
OPENEYE_Name	2-[2-[(4-bromo-2-fluoro-phenyl)methylcarbamoyl]-5-chloro-phenoxy]acetic acid
SMILES	c1cc(cc(c1C(=O)NCc2ccc(cc2F)Br)OCC(=O)O)Cl
Canonical_SMILES	OC(=O)COc1cc(Cl)ccc1C(=O)NCc1ccc(cc1F)Br
InChI	1/C16H12BrClFNO4/c17-10-2-1-9(13(19)5-10)7-20-16(23)12-4-3-11(18)6-14(12)24-8-15(21)22/h1-6H,7-8H2,(H,20,23)(H,21,22)/f/h20-21H
InChI_3D	1S/C16H12BrClFNO4/c17-10-2-1-9(13(19)5-10)7-20-16(23)12-4-3-11(18)6-14(12)24-8-15(21)22/h1-6H,7-8H2,(H,20,23)(H,21,22)
AuxInfo	1/1/N:2,4,3,1,6,5,15,16,8,12,11,7,10,9,14,13,24,23,22,17,19,20,18,21/E:(21,22)/F:2,4,3,1,6,5,15,16,8,12,11,7,10,9,14,13,24,23,22,17,20,19,18,21/rA:36nCCCCCCCCCCCCCCCCNOOOOFClBrHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;s7;;s8;s14;s13s15;d13;d14;s14;s9s16;s10;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s20;/rC:-.8675,.4975,0;1.7335,-3.9975,0;-.8675,1.5027,0;1.7335,-5.0027,0;.8675,1.5027,0;-.0015,-5.0027,0;;.866,-3.5,0;.8675,.4975,0;-.0015,-3.9975,0;0,2.0104,0;.866,-5.5104,0;0,-1,0;3.4663,.9937,0;.866,-2.5,0;2.5995,.495,0;.866,-1.5,0;-.866,-1.5,0;4.3316,.4925,0;3.4677,1.9937,0;1.7328,-.0038,0;-.8668,-3.4962,0;0,3.0104,0;.866,-6.5104,0;-1.3001,.2469,0;2.1662,-3.7469,0;-1.3012,1.7514,0;2.1673,-5.2514,0;1.3012,1.7514,0;-.4352,-5.2514,0;.366,-2.5,0;1.366,-2.5,0;2.8489,.0616,0;2.3502,.9284,0;1.299,-1.25,0;3.9011,2.2431,0;
Duplicates	DB07028
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07028.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07028.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07028.sdf