CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106072_t0 (6367)

Formula C₈H₆BrNO₃

MW 244.04

InChIKey MBUPVGIGAMCMBT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.68

logP 2.587

PSA 66.73

MR 51.748

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.2742

PM7_Total_Energy_ev -2354.6782

PM7_Electronic_Energy_ev -11470.23252

PM7_Dipole_Debye 2.96647

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.557

PM7_LUMO_Energy_ev -2.026

PM7_COSMO_Area_square_ang 212.77

PM7_COSMO_Volue_cubic_ang 217.88

PM7_Electron_Affinity_ev 2.026

PM7_Ionization_Energy_ev 10.557

PM7_Energy_Gap_ev 8.531

PM7_Global_Hardness_ev 4.2655

PM7_Global_Softness_ev 0.23443910444262103

PM7_Chemical_Potential_ev -6.2915

PM7_Electronigativity_ev 6.2915

PM7_Back_Donation_Energy_ev -1.066375

PM7_Electrophilicity_ev 4.63989828273356

OPENEYE_Name 2-bromo-1-(4-nitrophenyl)ethanone

SMILES c1cc(ccc1C(=O)CBr)[N+](=O)[O-]

Canonical_SMILES BrCC(=O)c1ccc(cc1)[N](=O)O

InChI 1/C8H6BrNO3/c9-5-8(11)6-1-3-7(4-2-6)10(12)13/h1-4H,5H2

InChI_3D 1S/C8H7BrNO3/c9-5-8(11)6-1-3-7(4-2-6)10(12)13/h1-4H,5H2,(H,12,13)

AuxInfo 1/0/N:1,2,3,4,8,5,6,7,13,9,11,10,12/E:(1,2)(3,4)(12,13)/CRV:10.5/rA:19nCCCCCCCCN+O-OOBrHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;s6;s9;d7;d9;s8;s1;s2;s3;s4;s8;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;0,3.0104,0;-.866,3.5104,0;-.866,-1.5,0;.866,3.5104,0;1.7321,-2,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.116,-1.067,0;.616,-1.933,0;

Duplicates CHEMBL106072_t0;CHEMBL106072_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106072_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106072_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106072_t0.sdf

Formula	C₈H₆BrNO₃
MW	244.04
InChIKey	MBUPVGIGAMCMBT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.68
logP	2.587
PSA	66.73
MR	51.748
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.2742
PM7_Total_Energy_ev	-2354.6782
PM7_Electronic_Energy_ev	-11470.23252
PM7_Dipole_Debye	2.96647
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.557
PM7_LUMO_Energy_ev	-2.026
PM7_COSMO_Area_square_ang	212.77
PM7_COSMO_Volue_cubic_ang	217.88
PM7_Electron_Affinity_ev	2.026
PM7_Ionization_Energy_ev	10.557
PM7_Energy_Gap_ev	8.531
PM7_Global_Hardness_ev	4.2655
PM7_Global_Softness_ev	0.23443910444262103
PM7_Chemical_Potential_ev	-6.2915
PM7_Electronigativity_ev	6.2915
PM7_Back_Donation_Energy_ev	-1.066375
PM7_Electrophilicity_ev	4.63989828273356
OPENEYE_Name	2-bromo-1-(4-nitrophenyl)ethanone
SMILES	c1cc(ccc1C(=O)CBr)[N+](=O)[O-]
Canonical_SMILES	BrCC(=O)c1ccc(cc1)[N](=O)O
InChI	1/C8H6BrNO3/c9-5-8(11)6-1-3-7(4-2-6)10(12)13/h1-4H,5H2
InChI_3D	1S/C8H7BrNO3/c9-5-8(11)6-1-3-7(4-2-6)10(12)13/h1-4H,5H2,(H,12,13)
AuxInfo	1/0/N:1,2,3,4,8,5,6,7,13,9,11,10,12/E:(1,2)(3,4)(12,13)/CRV:10.5/rA:19nCCCCCCCCN+O-OOBrHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;s6;s9;d7;d9;s8;s1;s2;s3;s4;s8;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;0,3.0104,0;-.866,3.5104,0;-.866,-1.5,0;.866,3.5104,0;1.7321,-2,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.116,-1.067,0;.616,-1.933,0;
Duplicates	CHEMBL106072_t0;CHEMBL106072_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106072_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106072_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106072_t0.sdf