CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06091_t1 (5648)

Formula C₉H₁₇Br₂N₅O₄P

MW 450.05

InChIKey UGJWRPJDTDGERK-HQVIDAAWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.23

logP 3.4412

PSA 126.71

MR 88.5596

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.54918

PM7_Total_Energy_ev -4057.94486

PM7_Electronic_Energy_ev -27488.03391

PM7_Dipole_Debye 12.82103

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.861

PM7_LUMO_Energy_ev -5.644

PM7_COSMO_Area_square_ang 360.09

PM7_COSMO_Volue_cubic_ang 401.57

PM7_Electron_Affinity_ev 5.644

PM7_Ionization_Energy_ev 11.861

PM7_Energy_Gap_ev 6.217

PM7_Global_Hardness_ev 3.1085

PM7_Global_Softness_ev 0.32169856844137046

PM7_Chemical_Potential_ev -8.7525

PM7_Electronigativity_ev 8.7525

PM7_Back_Donation_Energy_ev -0.777125

PM7_Electrophilicity_ev 12.322061484638894

OPENEYE_Name 2-bromo-~{N}-[(2-bromoethylamino)-[(3-methyl-2-nitro-imidazol-1-ium-4-yl)methoxy]phosphoryl]ethanamine

SMILES c1c(n(c([nH+]1)N(=O)=O)C)COP(=O)(NCCBr)NCCBr

Canonical_SMILES BrCCNP(=O)(NCCBr)OCc1c[nH]c(n1C)N(=O)=O

InChI 1/C9H16Br2N5O4P/c1-15-8(6-12-9(15)16(17)18)7-20-21(19,13-4-2-10)14-5-3-11/h6H,2-5,7H2,1H3,(H2,13,14,19)/p+1/fC9H17Br2N5O4P/h12-14H/q+1

InChI_3D 1S/C9H17Br2N5O4P/c1-15-8(6-12-9(15)16(17)18)7-20-21(19,13-4-2-10)14-5-3-11/h6,12H,2-5,7H2,1H3,(H2,13,14,19)

AuxInfo 1/1/N:4,8,9,6,7,1,5,2,3,20,21,10,12,13,11,14,15,16,17,18,19/E:(2,3)(4,5)(10,11)(13,14)(17,18)/F:m/E:m/CRV:16.5/rA:38nCCCCCCCCCN+NNNNOOOOPBrBrHHHHHHHHHHHHHHHHH/rB:d1;;;s2;;;s6;s7;s1d3;s2s3s4;s6;s7;s3;d14;d14;;s5;s12s13d17s18;s8;s9;s1;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s13;/rC:;-.3065,.9519,0;1.3131,.9519,0;.4992,2.5426,0;-1.2577,1.2606,0;-4.3195,3.1646,0;-2.7993,.1838,0;-4.5278,4.1426,0;-2.1298,-.5591,0;1.0014,0,0;.5007,1.5426,0;-4.1112,2.1865,0;-3.4687,.9267,0;2.2646,1.2597,0;2.4738,2.2375,0;3.0068,.5895,0;-2.8514,2.829,0;-2.2089,1.5692,0;-3.16,1.8779,0;-4.7361,5.1207,0;-1.4604,-1.302,0;-.2944,-.4041,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;-1.412,.785,0;-1.1034,1.7361,0;-3.8305,3.2687,0;-4.8085,3.0604,0;-2.4278,.5185,0;-3.1707,-.1509,0;-4.0387,4.2468,0;-5.0168,4.0385,0;-1.7584,-.2244,0;-2.5013,-.8938,0;1.2948,-.4048,0;-4.4826,1.8518,0;-3.9577,.8225,0;

Duplicates DB06091_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06091_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06091_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06091_t1.sdf

Formula	C₉H₁₇Br₂N₅O₄P
MW	450.05
InChIKey	UGJWRPJDTDGERK-HQVIDAAWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.23
logP	3.4412
PSA	126.71
MR	88.5596
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.54918
PM7_Total_Energy_ev	-4057.94486
PM7_Electronic_Energy_ev	-27488.03391
PM7_Dipole_Debye	12.82103
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.861
PM7_LUMO_Energy_ev	-5.644
PM7_COSMO_Area_square_ang	360.09
PM7_COSMO_Volue_cubic_ang	401.57
PM7_Electron_Affinity_ev	5.644
PM7_Ionization_Energy_ev	11.861
PM7_Energy_Gap_ev	6.217
PM7_Global_Hardness_ev	3.1085
PM7_Global_Softness_ev	0.32169856844137046
PM7_Chemical_Potential_ev	-8.7525
PM7_Electronigativity_ev	8.7525
PM7_Back_Donation_Energy_ev	-0.777125
PM7_Electrophilicity_ev	12.322061484638894
OPENEYE_Name	2-bromo-~{N}-[(2-bromoethylamino)-[(3-methyl-2-nitro-imidazol-1-ium-4-yl)methoxy]phosphoryl]ethanamine
SMILES	c1c(n(c([nH+]1)N(=O)=O)C)COP(=O)(NCCBr)NCCBr
Canonical_SMILES	BrCCNP(=O)(NCCBr)OCc1c[nH]c(n1C)N(=O)=O
InChI	1/C9H16Br2N5O4P/c1-15-8(6-12-9(15)16(17)18)7-20-21(19,13-4-2-10)14-5-3-11/h6H,2-5,7H2,1H3,(H2,13,14,19)/p+1/fC9H17Br2N5O4P/h12-14H/q+1
InChI_3D	1S/C9H17Br2N5O4P/c1-15-8(6-12-9(15)16(17)18)7-20-21(19,13-4-2-10)14-5-3-11/h6,12H,2-5,7H2,1H3,(H2,13,14,19)
AuxInfo	1/1/N:4,8,9,6,7,1,5,2,3,20,21,10,12,13,11,14,15,16,17,18,19/E:(2,3)(4,5)(10,11)(13,14)(17,18)/F:m/E:m/CRV:16.5/rA:38nCCCCCCCCCN+NNNNOOOOPBrBrHHHHHHHHHHHHHHHHH/rB:d1;;;s2;;;s6;s7;s1d3;s2s3s4;s6;s7;s3;d14;d14;;s5;s12s13d17s18;s8;s9;s1;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s13;/rC:;-.3065,.9519,0;1.3131,.9519,0;.4992,2.5426,0;-1.2577,1.2606,0;-4.3195,3.1646,0;-2.7993,.1838,0;-4.5278,4.1426,0;-2.1298,-.5591,0;1.0014,0,0;.5007,1.5426,0;-4.1112,2.1865,0;-3.4687,.9267,0;2.2646,1.2597,0;2.4738,2.2375,0;3.0068,.5895,0;-2.8514,2.829,0;-2.2089,1.5692,0;-3.16,1.8779,0;-4.7361,5.1207,0;-1.4604,-1.302,0;-.2944,-.4041,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;-1.412,.785,0;-1.1034,1.7361,0;-3.8305,3.2687,0;-4.8085,3.0604,0;-2.4278,.5185,0;-3.1707,-.1509,0;-4.0387,4.2468,0;-5.0168,4.0385,0;-1.7584,-.2244,0;-2.5013,-.8938,0;1.2948,-.4048,0;-4.4826,1.8518,0;-3.9577,.8225,0;
Duplicates	DB06091_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06091_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06091_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06091_t1.sdf