CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01854 (2091)

Formula C₆H₅BrN₂O

MW 201.02

InChIKey YOQRXZIMSKLRCY-FSHFIPFONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.66

logP 1.6433

PSA 55.98

MR 40.0319

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.23105

PM7_Total_Energy_ev -1694.43267

PM7_Electronic_Energy_ev -7587.73606

PM7_Dipole_Debye 2.69484

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.123

PM7_LUMO_Energy_ev -1.213

PM7_COSMO_Area_square_ang 175.38

PM7_COSMO_Volue_cubic_ang 173.78

PM7_Electron_Affinity_ev 1.213

PM7_Ionization_Energy_ev 10.123

PM7_Energy_Gap_ev 8.91

PM7_Global_Hardness_ev 4.455

PM7_Global_Softness_ev 0.2244668911335578

PM7_Chemical_Potential_ev -5.668

PM7_Electronigativity_ev 5.668

PM7_Back_Donation_Energy_ev -1.11375

PM7_Electrophilicity_ev 3.605636812570146

OPENEYE_Name 5-bromopyridine-3-carboxamide

SMILES c1c(cncc1Br)C(=O)N

Canonical_SMILES NC(=O)c1cc(Br)cnc1

InChI 1/C6H5BrN2O/c7-5-1-4(6(8)10)2-9-3-5/h1-3H,(H2,8,10)/f/h8H2

InChI_3D 1S/C6H5BrN2O/c7-5-1-4(6(8)10)2-9-3-5/h1-3H,(H2,8,10)

AuxInfo 1/1/N:1,2,3,4,5,6,10,8,7,9/F:m/rA:15nCCCCCCNNOBrHHHHH/rB:;;d1s2;s1d3;s4;d2s3;s6;d6;s5;s1;s2;s3;s8;s8;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-1.7328,-.0038,0;0,2.0104,0;-1.7313,-1.0038,0;-2.5995,.495,0;1.7328,-.0038,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,-1.2531,0;-2.164,-1.2544,0;

Duplicates DB01854

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01854.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01854.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01854.sdf

Formula	C₆H₅BrN₂O
MW	201.02
InChIKey	YOQRXZIMSKLRCY-FSHFIPFONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.66
logP	1.6433
PSA	55.98
MR	40.0319
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.23105
PM7_Total_Energy_ev	-1694.43267
PM7_Electronic_Energy_ev	-7587.73606
PM7_Dipole_Debye	2.69484
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.123
PM7_LUMO_Energy_ev	-1.213
PM7_COSMO_Area_square_ang	175.38
PM7_COSMO_Volue_cubic_ang	173.78
PM7_Electron_Affinity_ev	1.213
PM7_Ionization_Energy_ev	10.123
PM7_Energy_Gap_ev	8.91
PM7_Global_Hardness_ev	4.455
PM7_Global_Softness_ev	0.2244668911335578
PM7_Chemical_Potential_ev	-5.668
PM7_Electronigativity_ev	5.668
PM7_Back_Donation_Energy_ev	-1.11375
PM7_Electrophilicity_ev	3.605636812570146
OPENEYE_Name	5-bromopyridine-3-carboxamide
SMILES	c1c(cncc1Br)C(=O)N
Canonical_SMILES	NC(=O)c1cc(Br)cnc1
InChI	1/C6H5BrN2O/c7-5-1-4(6(8)10)2-9-3-5/h1-3H,(H2,8,10)/f/h8H2
InChI_3D	1S/C6H5BrN2O/c7-5-1-4(6(8)10)2-9-3-5/h1-3H,(H2,8,10)
AuxInfo	1/1/N:1,2,3,4,5,6,10,8,7,9/F:m/rA:15nCCCCCCNNOBrHHHHH/rB:;;d1s2;s1d3;s4;d2s3;s6;d6;s5;s1;s2;s3;s8;s8;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-1.7328,-.0038,0;0,2.0104,0;-1.7313,-1.0038,0;-2.5995,.495,0;1.7328,-.0038,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,-1.2531,0;-2.164,-1.2544,0;
Duplicates	DB01854
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01854.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01854.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01854.sdf