CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19896 (7177)

Formula C₇H₅Br₂NO₂

MW 294.93

InChIKey GJLXTZOZEHWWTD-GIMVELNWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.42

logP 2.7164

PSA 63.32

MR 51.9599

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.09709

PM7_Total_Energy_ev -2148.90617

PM7_Electronic_Energy_ev -10379.35789

PM7_Dipole_Debye 2.39412

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.743

PM7_LUMO_Energy_ev -1.095

PM7_COSMO_Area_square_ang 209.29

PM7_COSMO_Volue_cubic_ang 215.77

PM7_Electron_Affinity_ev 1.095

PM7_Ionization_Energy_ev 9.743

PM7_Energy_Gap_ev 8.648

PM7_Global_Hardness_ev 4.324

PM7_Global_Softness_ev 0.23126734505087881

PM7_Chemical_Potential_ev -5.419

PM7_Electronigativity_ev 5.419

PM7_Back_Donation_Energy_ev -1.081

PM7_Electrophilicity_ev 3.395647664199815

OPENEYE_Name 3,5-dibromo-4-hydroxy-benzamide

SMILES c1c(cc(c(c1Br)O)Br)C(=O)N

Canonical_SMILES NC(=O)c1cc(Br)c(c(c1)Br)O

InChI 1/C7H5Br2NO2/c8-4-1-3(7(10)12)2-5(9)6(4)11/h1-2,11H,(H2,10,12)/f/h10H2

InChI_3D 1S/C7H5Br2NO2/c8-4-1-3(7(10)12)2-5(9)6(4)11/h1-2,11H,(H2,10,12)

AuxInfo 1/1/N:1,2,3,5,6,4,7,11,12,8,10,9/E:(1,2)(4,5)(8,9)/F:m/E:m/rA:17nCCCCCCCNOOBrBrHHHHH/rB:;d1s2;;s1d4;d2s4;s3;s7;d7;s4;s5;s6;s1;s2;s8;s8;s10;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;-1.7313,-1.0038,0;-2.5995,.495,0;1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-1.298,-1.2531,0;-2.164,-1.2544,0;1.7365,2.5001,0;

Duplicates ChEBI19896

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19896.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19896.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19896.sdf

Formula	C₇H₅Br₂NO₂
MW	294.93
InChIKey	GJLXTZOZEHWWTD-GIMVELNWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.42
logP	2.7164
PSA	63.32
MR	51.9599
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.09709
PM7_Total_Energy_ev	-2148.90617
PM7_Electronic_Energy_ev	-10379.35789
PM7_Dipole_Debye	2.39412
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.743
PM7_LUMO_Energy_ev	-1.095
PM7_COSMO_Area_square_ang	209.29
PM7_COSMO_Volue_cubic_ang	215.77
PM7_Electron_Affinity_ev	1.095
PM7_Ionization_Energy_ev	9.743
PM7_Energy_Gap_ev	8.648
PM7_Global_Hardness_ev	4.324
PM7_Global_Softness_ev	0.23126734505087881
PM7_Chemical_Potential_ev	-5.419
PM7_Electronigativity_ev	5.419
PM7_Back_Donation_Energy_ev	-1.081
PM7_Electrophilicity_ev	3.395647664199815
OPENEYE_Name	3,5-dibromo-4-hydroxy-benzamide
SMILES	c1c(cc(c(c1Br)O)Br)C(=O)N
Canonical_SMILES	NC(=O)c1cc(Br)c(c(c1)Br)O
InChI	1/C7H5Br2NO2/c8-4-1-3(7(10)12)2-5(9)6(4)11/h1-2,11H,(H2,10,12)/f/h10H2
InChI_3D	1S/C7H5Br2NO2/c8-4-1-3(7(10)12)2-5(9)6(4)11/h1-2,11H,(H2,10,12)
AuxInfo	1/1/N:1,2,3,5,6,4,7,11,12,8,10,9/E:(1,2)(4,5)(8,9)/F:m/E:m/rA:17nCCCCCCCNOOBrBrHHHHH/rB:;d1s2;;s1d4;d2s4;s3;s7;d7;s4;s5;s6;s1;s2;s8;s8;s10;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;-1.7313,-1.0038,0;-2.5995,.495,0;1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-1.298,-1.2531,0;-2.164,-1.2544,0;1.7365,2.5001,0;
Duplicates	ChEBI19896
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19896.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19896.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19896.sdf