CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01827 (2061)

Formula C₈H₅F₄NO₂

MW 223.13

InChIKey JTXPTSGPUNTKSM-DLGLGFIGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.45

logP 2.0508

PSA 52.32

MR 40.8609

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0

PM7_Total_Energy_ev 0

PM7_Electronic_Energy_ev 0

PM7_Dipole_Debye 0

PM7_HOMO_Energy_ev 0

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 0

PM7_COSMO_Volue_cubic_ang 0

PM7_Electron_Affinity_ev 0

PM7_Ionization_Energy_ev 0

PM7_Energy_Gap_ev 0

PM7_Global_Hardness_ev 0

PM7_Global_Softness_ev 0

PM7_Chemical_Potential_ev 0

PM7_Electronigativity_ev 0

PM7_Back_Donation_Energy_ev 0

PM7_Electrophilicity_ev 0

OPENEYE_Name 2,3,5,6-tetrafluoro-4-methoxy-benzamide

SMILES c1(c(c(c(c(c1F)F)OC)F)F)C(=O)N

Canonical_SMILES COc1c(F)c(F)c(c(c1F)F)C(=O)N

InChI 1/C8H5F4NO2/c1-15-7-5(11)3(9)2(8(13)14)4(10)6(7)12/h1H3,(H2,13,14)/f/h13H2

InChI_3D 1S/C8H5F4NO2/c1-15-7-5(11)3(9)2(8(13)14)4(10)6(7)12/h1H3,(H2,13,14)

AuxInfo 1/1/N:8,1,3,4,5,6,2,7,12,13,14,15,9,10,11/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:20nCCCCCCCCNOOFFFFHHHHH/rB:;d1;s1;d2s3;s2d4;s1;;s7;d7;s2s8;s3;s4;s5;s6;s8;s8;s8;s9;s9;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;1.7379,3.0001,0;-1.7313,-1.0038,0;-2.5995,.495,0;1.735,2.0001,0;0,-1,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;1.2379,3.0016,0;2.2379,2.9987,0;1.7394,3.5001,0;-1.298,-1.2531,0;-2.164,-1.2544,0;

Duplicates DB01827

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01827.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01827.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01827.sdf

Formula	C₈H₅F₄NO₂
MW	223.13
InChIKey	JTXPTSGPUNTKSM-DLGLGFIGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.45
logP	2.0508
PSA	52.32
MR	40.8609
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0
PM7_Total_Energy_ev	0
PM7_Electronic_Energy_ev	0
PM7_Dipole_Debye	0
PM7_HOMO_Energy_ev	0
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	0
PM7_COSMO_Volue_cubic_ang	0
PM7_Electron_Affinity_ev	0
PM7_Ionization_Energy_ev	0
PM7_Energy_Gap_ev	0
PM7_Global_Hardness_ev	0
PM7_Global_Softness_ev	0
PM7_Chemical_Potential_ev	0
PM7_Electronigativity_ev	0
PM7_Back_Donation_Energy_ev	0
PM7_Electrophilicity_ev	0
OPENEYE_Name	2,3,5,6-tetrafluoro-4-methoxy-benzamide
SMILES	c1(c(c(c(c(c1F)F)OC)F)F)C(=O)N
Canonical_SMILES	COc1c(F)c(F)c(c(c1F)F)C(=O)N
InChI	1/C8H5F4NO2/c1-15-7-5(11)3(9)2(8(13)14)4(10)6(7)12/h1H3,(H2,13,14)/f/h13H2
InChI_3D	1S/C8H5F4NO2/c1-15-7-5(11)3(9)2(8(13)14)4(10)6(7)12/h1H3,(H2,13,14)
AuxInfo	1/1/N:8,1,3,4,5,6,2,7,12,13,14,15,9,10,11/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:20nCCCCCCCCNOOFFFFHHHHH/rB:;d1;s1;d2s3;s2d4;s1;;s7;d7;s2s8;s3;s4;s5;s6;s8;s8;s8;s9;s9;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;1.7379,3.0001,0;-1.7313,-1.0038,0;-2.5995,.495,0;1.735,2.0001,0;0,-1,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;1.2379,3.0016,0;2.2379,2.9987,0;1.7394,3.5001,0;-1.298,-1.2531,0;-2.164,-1.2544,0;
Duplicates	DB01827
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01827.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01827.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01827.sdf