CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07637_p7 (7119)

Formula C₉H₈Br₂NO₃

MW 337.98

InChIKey COESHZUDRKCEPA-WUBASPBUNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.16

logP 1.1548

PSA 85.17

MR 64.1819

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.11616

PM7_Total_Energy_ev -2732.1825

PM7_Electronic_Energy_ev -15037.53786

PM7_Dipole_Debye 4.44489

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.882

PM7_LUMO_Energy_ev 2.907

PM7_COSMO_Area_square_ang 250.92

PM7_COSMO_Volue_cubic_ang 272.89

PM7_Electron_Affinity_ev -2.907

PM7_Ionization_Energy_ev 4.882

PM7_Energy_Gap_ev 7.789

PM7_Global_Hardness_ev 3.8945

PM7_Global_Softness_ev 0.2567723712928489

PM7_Chemical_Potential_ev -0.9875

PM7_Electronigativity_ev 0.9875

PM7_Back_Donation_Energy_ev -0.973625

PM7_Electrophilicity_ev 0.12519659134677108

OPENEYE_Name (2~{S})-2-azaniumyl-3-(3,5-dibromo-4-oxido-phenyl)propanoate

SMILES c1c(cc(c(c1Br)[O-])Br)CC(C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)[C@H](Cc1cc(Br)c(c(c1)Br)O)[NH3+]

InChI 1/C9H9Br2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/p-1/fC9H8Br2NO3/h13h,12H/q-1

InChI_3D 1S/C9H9Br2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/p+1/t7-/m0/s1

AuxInfo 1/1/N:1,2,8,3,5,6,9,4,7,14,15,10,12,11,13/E:(1,2)(5,6)(10,11)(14,15)/F:m/E:m/rA:23cCCCCCCCCCN+OO-O-BrBrHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;s3;s7s8;s9;d7;s4;s7;s5;s6;s1;s2;s8;s8;s9;s10;s10;s10;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-3.0994,.3603,0;-1.7328,-.0038,0;-2.5981,-.505,0;-3.4634,-1.0063,0;-2.6006,1.227,0;1.735,2.0001,0;-4.0994,.3588,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-1.4822,-.4364,0;-1.9834,.4289,0;-2.3475,-.9377,0;-3.2128,-1.4389,0;-3.714,-.5736,0;-3.896,-1.2569,0;

Duplicates DB07637_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07637_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07637_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07637_p7.sdf

Formula	C₉H₈Br₂NO₃
MW	337.98
InChIKey	COESHZUDRKCEPA-WUBASPBUNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.16
logP	1.1548
PSA	85.17
MR	64.1819
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.11616
PM7_Total_Energy_ev	-2732.1825
PM7_Electronic_Energy_ev	-15037.53786
PM7_Dipole_Debye	4.44489
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.882
PM7_LUMO_Energy_ev	2.907
PM7_COSMO_Area_square_ang	250.92
PM7_COSMO_Volue_cubic_ang	272.89
PM7_Electron_Affinity_ev	-2.907
PM7_Ionization_Energy_ev	4.882
PM7_Energy_Gap_ev	7.789
PM7_Global_Hardness_ev	3.8945
PM7_Global_Softness_ev	0.2567723712928489
PM7_Chemical_Potential_ev	-0.9875
PM7_Electronigativity_ev	0.9875
PM7_Back_Donation_Energy_ev	-0.973625
PM7_Electrophilicity_ev	0.12519659134677108
OPENEYE_Name	(2~{S})-2-azaniumyl-3-(3,5-dibromo-4-oxido-phenyl)propanoate
SMILES	c1c(cc(c(c1Br)[O-])Br)CC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@H](Cc1cc(Br)c(c(c1)Br)O)[NH3+]
InChI	1/C9H9Br2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/p-1/fC9H8Br2NO3/h13h,12H/q-1
InChI_3D	1S/C9H9Br2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/p+1/t7-/m0/s1
AuxInfo	1/1/N:1,2,8,3,5,6,9,4,7,14,15,10,12,11,13/E:(1,2)(5,6)(10,11)(14,15)/F:m/E:m/rA:23cCCCCCCCCCN+OO-O-BrBrHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;s3;s7s8;s9;d7;s4;s7;s5;s6;s1;s2;s8;s8;s9;s10;s10;s10;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-3.0994,.3603,0;-1.7328,-.0038,0;-2.5981,-.505,0;-3.4634,-1.0063,0;-2.6006,1.227,0;1.735,2.0001,0;-4.0994,.3588,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-1.4822,-.4364,0;-1.9834,.4289,0;-2.3475,-.9377,0;-3.2128,-1.4389,0;-3.714,-.5736,0;-3.896,-1.2569,0;
Duplicates	DB07637_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07637_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07637_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07637_p7.sdf