CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16547_t0 (13041)

Formula C₆H₃Br₂NO₃

MW 296.9

InChIKey MJPPGVVIDGQOQT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.29

logP 3.4267

PSA 62.8

MR 50.8935

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.87356

PM7_Total_Energy_ev -2289.39376

PM7_Electronic_Energy_ev -10407.06262

PM7_Dipole_Debye 4.68949

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.559

PM7_LUMO_Energy_ev -1.965

PM7_COSMO_Area_square_ang 210.29

PM7_COSMO_Volue_cubic_ang 211.5

PM7_Electron_Affinity_ev 1.965

PM7_Ionization_Energy_ev 9.559

PM7_Energy_Gap_ev 7.594

PM7_Global_Hardness_ev 3.797

PM7_Global_Softness_ev 0.2633658151171978

PM7_Chemical_Potential_ev -5.762

PM7_Electronigativity_ev 5.762

PM7_Back_Donation_Energy_ev -0.94925

PM7_Electrophilicity_ev 4.371957334737951

OPENEYE_Name 2-bromo-5-[(~{Z})-2-bromo-2-nitro-vinyl]furan

SMILES c1cc(oc1C=C([N+](=O)[O-])Br)Br

Canonical_SMILES O[N](=O)/C(=C/c1ccc(o1)Br)/Br

InChI 1/C6H3Br2NO3/c7-5(9(10)11)3-4-1-2-6(8)12-4/h1-3H

InChI_3D 1S/C6H4Br2NO3/c7-5(9(10)11)3-4-1-2-6(8)12-4/h1-3H,(H,10,11)/b5-3+

AuxInfo 1/0/N:1,2,5,3,6,4,12,11,7,8,9,10/E:(10,11)/CRV:9.5/rA:15nCCCCCCN+O-OOBrBrHHH/rB:s1;d1;d2;s3;w5;s6;s7;d7;s3s4;s4;s6;s1;s2;s5;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;-2.0006,.591,0;-2.9517,.8996,0;-3.6946,.2302,0;-3.1601,1.8777,0;.5008,1.5426,0;2.2648,1.2595,0;-1.7922,-.3871,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.3618,1.7495,0;

Duplicates DB16547_t0;DB16547_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16547_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16547_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16547_t0.sdf

Formula	C₆H₃Br₂NO₃
MW	296.9
InChIKey	MJPPGVVIDGQOQT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.29
logP	3.4267
PSA	62.8
MR	50.8935
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.87356
PM7_Total_Energy_ev	-2289.39376
PM7_Electronic_Energy_ev	-10407.06262
PM7_Dipole_Debye	4.68949
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.559
PM7_LUMO_Energy_ev	-1.965
PM7_COSMO_Area_square_ang	210.29
PM7_COSMO_Volue_cubic_ang	211.5
PM7_Electron_Affinity_ev	1.965
PM7_Ionization_Energy_ev	9.559
PM7_Energy_Gap_ev	7.594
PM7_Global_Hardness_ev	3.797
PM7_Global_Softness_ev	0.2633658151171978
PM7_Chemical_Potential_ev	-5.762
PM7_Electronigativity_ev	5.762
PM7_Back_Donation_Energy_ev	-0.94925
PM7_Electrophilicity_ev	4.371957334737951
OPENEYE_Name	2-bromo-5-[(~{Z})-2-bromo-2-nitro-vinyl]furan
SMILES	c1cc(oc1C=C([N+](=O)[O-])Br)Br
Canonical_SMILES	O[N](=O)/C(=C/c1ccc(o1)Br)/Br
InChI	1/C6H3Br2NO3/c7-5(9(10)11)3-4-1-2-6(8)12-4/h1-3H
InChI_3D	1S/C6H4Br2NO3/c7-5(9(10)11)3-4-1-2-6(8)12-4/h1-3H,(H,10,11)/b5-3+
AuxInfo	1/0/N:1,2,5,3,6,4,12,11,7,8,9,10/E:(10,11)/CRV:9.5/rA:15nCCCCCCN+O-OOBrBrHHH/rB:s1;d1;d2;s3;w5;s6;s7;d7;s3s4;s4;s6;s1;s2;s5;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;-2.0006,.591,0;-2.9517,.8996,0;-3.6946,.2302,0;-3.1601,1.8777,0;.5008,1.5426,0;2.2648,1.2595,0;-1.7922,-.3871,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.3618,1.7495,0;
Duplicates	DB16547_t0;DB16547_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16547_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16547_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16547_t0.sdf