CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106285_t0 (6608)

Formula C₆H₅BrN₂O₂

MW 217.02

InChIKey BAAUCXCLMDAZEL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.29

logP 2.9353

PSA 75.68

MR 45.7879

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.2386

PM7_Total_Energy_ev -1986.78319

PM7_Electronic_Energy_ev -9159.62876

PM7_Dipole_Debye 4.68844

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.248

PM7_LUMO_Energy_ev -1.54

PM7_COSMO_Area_square_ang 183.47

PM7_COSMO_Volue_cubic_ang 182.52

PM7_Electron_Affinity_ev 1.54

PM7_Ionization_Energy_ev 9.248

PM7_Energy_Gap_ev 7.708

PM7_Global_Hardness_ev 3.854

PM7_Global_Softness_ev 0.2594706798131811

PM7_Chemical_Potential_ev -5.394

PM7_Electronigativity_ev 5.394

PM7_Back_Donation_Energy_ev -0.9635

PM7_Electrophilicity_ev 3.77468033212247

OPENEYE_Name 2-bromo-5-nitro-aniline

SMILES c1cc(c(cc1[N+](=O)[O-])N)Br

Canonical_SMILES O[N](=O)c1ccc(c(c1)N)Br

InChI 1/C6H5BrN2O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,8H2

InChI_3D 1S/C6H6BrN2O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,8H2,(H,10,11)

AuxInfo 1/0/N:1,2,3,5,6,4,11,7,8,9,10/E:(10,11)/CRV:9.5/rA:16nCCCCCCNN+O-OBrHHHHH/rB:d1;;s3;s1d3;s2d4;s4;s5;s8;d8;s6;s1;s2;s3;s7;s7;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.735,2.0001,0;0,-1,0;.866,-1.5,0;-.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.7365,2.5001,0;2.1673,1.7489,0;

Duplicates CHEMBL106285_t0;CHEMBL106285_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106285_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106285_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106285_t0.sdf

Formula	C₆H₅BrN₂O₂
MW	217.02
InChIKey	BAAUCXCLMDAZEL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.29
logP	2.9353
PSA	75.68
MR	45.7879
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.2386
PM7_Total_Energy_ev	-1986.78319
PM7_Electronic_Energy_ev	-9159.62876
PM7_Dipole_Debye	4.68844
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.248
PM7_LUMO_Energy_ev	-1.54
PM7_COSMO_Area_square_ang	183.47
PM7_COSMO_Volue_cubic_ang	182.52
PM7_Electron_Affinity_ev	1.54
PM7_Ionization_Energy_ev	9.248
PM7_Energy_Gap_ev	7.708
PM7_Global_Hardness_ev	3.854
PM7_Global_Softness_ev	0.2594706798131811
PM7_Chemical_Potential_ev	-5.394
PM7_Electronigativity_ev	5.394
PM7_Back_Donation_Energy_ev	-0.9635
PM7_Electrophilicity_ev	3.77468033212247
OPENEYE_Name	2-bromo-5-nitro-aniline
SMILES	c1cc(c(cc1[N+](=O)[O-])N)Br
Canonical_SMILES	O[N](=O)c1ccc(c(c1)N)Br
InChI	1/C6H5BrN2O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,8H2
InChI_3D	1S/C6H6BrN2O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,8H2,(H,10,11)
AuxInfo	1/0/N:1,2,3,5,6,4,11,7,8,9,10/E:(10,11)/CRV:9.5/rA:16nCCCCCCNN+O-OBrHHHHH/rB:d1;;s3;s1d3;s2d4;s4;s5;s8;d8;s6;s1;s2;s3;s7;s7;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.735,2.0001,0;0,-1,0;.866,-1.5,0;-.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.7365,2.5001,0;2.1673,1.7489,0;
Duplicates	CHEMBL106285_t0;CHEMBL106285_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106285_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106285_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106285_t0.sdf