CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12060_t0 (9789)

Formula C₅H₆BrN₃O₅

MW 268.02

InChIKey JODKFOVZURLVTG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -3.07

logP 0.2403

PSA 119.63

MR 52.003

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.03092

PM7_Total_Energy_ev -2945.44471

PM7_Electronic_Energy_ev -15456.88162

PM7_Dipole_Debye 2.79848

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.646

PM7_LUMO_Energy_ev -1.864

PM7_COSMO_Area_square_ang 217.28

PM7_COSMO_Volue_cubic_ang 230.05

PM7_Electron_Affinity_ev 1.864

PM7_Ionization_Energy_ev 10.646

PM7_Energy_Gap_ev 8.782

PM7_Global_Hardness_ev 4.391

PM7_Global_Softness_ev 0.2277385561375541

PM7_Chemical_Potential_ev -6.255

PM7_Electronigativity_ev 6.255

PM7_Back_Donation_Energy_ev -1.09775

PM7_Electrophilicity_ev 4.455138351172853

OPENEYE_Name 2-bromo-1-(3,3-dinitroazetidin-1-yl)ethanone

SMILES C(=O)(CBr)N1CC(C1)([N+](=O)[O-])[N+](=O)[O-]

Canonical_SMILES BrCC(=O)N1CC(C1)([N](=O)O)[N](=O)O

InChI 1/C5H6BrN3O5/c6-1-4(10)7-2-5(3-7,8(11)12)9(13)14/h1-3H2

InChI_3D 1S/C5H8BrN3O5/c6-1-4(10)7-2-5(3-7,8(11)12)9(13)14/h1-3H2,(H,11,12)(H,13,14)

AuxInfo 1/0/N:5,2,3,1,4,14,6,7,8,11,9,12,10,13/E:(2,3)(8,9)(11,12,13,14)/CRV:8.5,9.5/rA:20nCCCCCNN+N+O-O-OOOBrHHHHHH/rB:;;s2s3;s1;s1s2s3;s4;s4;s7;s8;d1;d7;d8;s5;s2;s2;s3;s3;s5;s5;/rC:1.7157,1.6983,0;.0051,.9999,0;.9999,-.0051,0;;2.6803,1.4345,0;1.005,.9948,0;-.0089,-1.75,0;-1,.0051,0;.8545,-2.2544,0;-1.5044,-.8584,0;1.4618,2.6655,0;-.8775,-2.2456,0;-1.4956,.8737,0;3.6449,1.1708,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;.9973,-.5051,0;2.5484,.9523,0;2.8122,1.9168,0;

Duplicates DB12060_t0;DB12060_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12060_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12060_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12060_t0.sdf

Formula	C₅H₆BrN₃O₅
MW	268.02
InChIKey	JODKFOVZURLVTG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-3.07
logP	0.2403
PSA	119.63
MR	52.003
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.03092
PM7_Total_Energy_ev	-2945.44471
PM7_Electronic_Energy_ev	-15456.88162
PM7_Dipole_Debye	2.79848
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.646
PM7_LUMO_Energy_ev	-1.864
PM7_COSMO_Area_square_ang	217.28
PM7_COSMO_Volue_cubic_ang	230.05
PM7_Electron_Affinity_ev	1.864
PM7_Ionization_Energy_ev	10.646
PM7_Energy_Gap_ev	8.782
PM7_Global_Hardness_ev	4.391
PM7_Global_Softness_ev	0.2277385561375541
PM7_Chemical_Potential_ev	-6.255
PM7_Electronigativity_ev	6.255
PM7_Back_Donation_Energy_ev	-1.09775
PM7_Electrophilicity_ev	4.455138351172853
OPENEYE_Name	2-bromo-1-(3,3-dinitroazetidin-1-yl)ethanone
SMILES	C(=O)(CBr)N1CC(C1)([N+](=O)[O-])[N+](=O)[O-]
Canonical_SMILES	BrCC(=O)N1CC(C1)([N](=O)O)[N](=O)O
InChI	1/C5H6BrN3O5/c6-1-4(10)7-2-5(3-7,8(11)12)9(13)14/h1-3H2
InChI_3D	1S/C5H8BrN3O5/c6-1-4(10)7-2-5(3-7,8(11)12)9(13)14/h1-3H2,(H,11,12)(H,13,14)
AuxInfo	1/0/N:5,2,3,1,4,14,6,7,8,11,9,12,10,13/E:(2,3)(8,9)(11,12,13,14)/CRV:8.5,9.5/rA:20nCCCCCNN+N+O-O-OOOBrHHHHHH/rB:;;s2s3;s1;s1s2s3;s4;s4;s7;s8;d1;d7;d8;s5;s2;s2;s3;s3;s5;s5;/rC:1.7157,1.6983,0;.0051,.9999,0;.9999,-.0051,0;;2.6803,1.4345,0;1.005,.9948,0;-.0089,-1.75,0;-1,.0051,0;.8545,-2.2544,0;-1.5044,-.8584,0;1.4618,2.6655,0;-.8775,-2.2456,0;-1.4956,.8737,0;3.6449,1.1708,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;.9973,-.5051,0;2.5484,.9523,0;2.8122,1.9168,0;
Duplicates	DB12060_t0;DB12060_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12060_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12060_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12060_t0.sdf