CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01283 (1498)

Formula C₁₅H₁₃ClFNO₂

MW 293.73

InChIKey KHPKQFYUPIUARC-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 4.2312

PSA 49.33

MR 77.4645

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.06881

PM7_Total_Energy_ev -3527.48253

PM7_Electronic_Energy_ev -23020.87678

PM7_Dipole_Debye 1.80333

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.305

PM7_LUMO_Energy_ev -0.444

PM7_COSMO_Area_square_ang 292.75

PM7_COSMO_Volue_cubic_ang 325.83

PM7_Electron_Affinity_ev 0.444

PM7_Ionization_Energy_ev 8.305

PM7_Energy_Gap_ev 7.861

PM7_Global_Hardness_ev 3.9305

PM7_Global_Softness_ev 0.25442055718102025

PM7_Chemical_Potential_ev -4.3745

PM7_Electronigativity_ev 4.3745

PM7_Back_Donation_Energy_ev -0.982625

PM7_Electrophilicity_ev 2.4343277254802187

OPENEYE_Name 2-[2-(2-chloro-6-fluoro-anilino)-5-methyl-phenyl]acetic acid

SMILES c1cc(c(c(c1)Cl)Nc2ccc(cc2CC(=O)O)C)F

Canonical_SMILES OC(=O)Cc1cc(C)ccc1Nc1c(F)cccc1Cl

InChI 1/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20)

AuxInfo 1/1/N:14,1,5,4,2,3,6,15,7,8,12,11,9,13,10,20,19,16,17,18/E:(19,20)/F:14,1,5,4,2,3,6,15,7,8,12,11,9,13,10,20,19,16,18,17/rA:33nCCCCCCCCCCCCCCCNOOFClHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2d6;s6;s3d8;;s4d10;d5s10;;s7;s8s13;s9s10;d13;s13;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s16;s18;/rC:-.8675,.4975,0;4.12,-.3896,0;3.2509,.1155,0;;-.8675,1.5027,0;4.9919,1.1104,0;4.986,.1103,0;4.1228,1.6155,0;3.248,1.1207,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;4.1347,3.6155,0;5.8506,-.3922,0;4.1287,2.6155,0;1.735,2.0001,0;5.0036,4.1104,0;3.2716,4.1206,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;4.1192,-.8896,0;2.8179,-.1345,0;0,-.5,0;-1.3012,1.7514,0;5.426,1.3584,0;6.1019,.0401,0;5.5993,-.8245,0;6.2829,-.6435,0;3.6288,2.6185,0;4.6287,2.6126,0;1.7365,2.5001,0;3.2745,4.6206,0;

Duplicates DB01283

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01283.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01283.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01283.sdf

Formula	C₁₅H₁₃ClFNO₂
MW	293.73
InChIKey	KHPKQFYUPIUARC-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	4.2312
PSA	49.33
MR	77.4645
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.06881
PM7_Total_Energy_ev	-3527.48253
PM7_Electronic_Energy_ev	-23020.87678
PM7_Dipole_Debye	1.80333
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.305
PM7_LUMO_Energy_ev	-0.444
PM7_COSMO_Area_square_ang	292.75
PM7_COSMO_Volue_cubic_ang	325.83
PM7_Electron_Affinity_ev	0.444
PM7_Ionization_Energy_ev	8.305
PM7_Energy_Gap_ev	7.861
PM7_Global_Hardness_ev	3.9305
PM7_Global_Softness_ev	0.25442055718102025
PM7_Chemical_Potential_ev	-4.3745
PM7_Electronigativity_ev	4.3745
PM7_Back_Donation_Energy_ev	-0.982625
PM7_Electrophilicity_ev	2.4343277254802187
OPENEYE_Name	2-[2-(2-chloro-6-fluoro-anilino)-5-methyl-phenyl]acetic acid
SMILES	c1cc(c(c(c1)Cl)Nc2ccc(cc2CC(=O)O)C)F
Canonical_SMILES	OC(=O)Cc1cc(C)ccc1Nc1c(F)cccc1Cl
InChI	1/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20)
AuxInfo	1/1/N:14,1,5,4,2,3,6,15,7,8,12,11,9,13,10,20,19,16,17,18/E:(19,20)/F:14,1,5,4,2,3,6,15,7,8,12,11,9,13,10,20,19,16,18,17/rA:33nCCCCCCCCCCCCCCCNOOFClHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2d6;s6;s3d8;;s4d10;d5s10;;s7;s8s13;s9s10;d13;s13;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s16;s18;/rC:-.8675,.4975,0;4.12,-.3896,0;3.2509,.1155,0;;-.8675,1.5027,0;4.9919,1.1104,0;4.986,.1103,0;4.1228,1.6155,0;3.248,1.1207,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;4.1347,3.6155,0;5.8506,-.3922,0;4.1287,2.6155,0;1.735,2.0001,0;5.0036,4.1104,0;3.2716,4.1206,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;4.1192,-.8896,0;2.8179,-.1345,0;0,-.5,0;-1.3012,1.7514,0;5.426,1.3584,0;6.1019,.0401,0;5.5993,-.8245,0;6.2829,-.6435,0;3.6288,2.6185,0;4.6287,2.6126,0;1.7365,2.5001,0;3.2745,4.6206,0;
Duplicates	DB01283
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01283.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01283.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01283.sdf