CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07637_p0 (7118)

Formula C₉H₉Br₂NO₃

MW 338.98

InChIKey COESHZUDRKCEPA-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.42

logP 2.5719

PSA 83.55

MR 62.9242

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.03365

PM7_Total_Energy_ev -2743.923

PM7_Electronic_Energy_ev -15455.73099

PM7_Dipole_Debye 2.94174

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.507

PM7_LUMO_Energy_ev -0.898

PM7_COSMO_Area_square_ang 251.47

PM7_COSMO_Volue_cubic_ang 276.25

PM7_Electron_Affinity_ev 0.898

PM7_Ionization_Energy_ev 9.507

PM7_Energy_Gap_ev 8.609

PM7_Global_Hardness_ev 4.3045

PM7_Global_Softness_ev 0.23231501916598907

PM7_Chemical_Potential_ev -5.2025

PM7_Electronigativity_ev 5.2025

PM7_Back_Donation_Energy_ev -1.076125

PM7_Electrophilicity_ev 3.1439198803577653

OPENEYE_Name (2~{S})-2-amino-3-(3,5-dibromo-4-hydroxy-phenyl)propanoic acid

SMILES c1c(cc(c(c1Br)O)Br)CC(C(=O)O)N

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

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)/f/h14H

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)/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:1,2,8,3,5,6,9,4,7,14,15,10,12,13,11/E:(1,2)(5,6)(10,11)/rA:24cCCCCCCCCCNOOOBrBrHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;s3;s7s8;s9;d7;s4;s7;s5;s6;s1;s2;s8;s8;s9;s10;s10;s12;s13;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.0968,-1.3703,0;-1.7328,-.0038,0;-2.5981,-.505,0;-3.4634,-1.0063,0;-2.5956,-2.2371,0;1.735,2.0001,0;-1.0968,-1.3689,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-1.4822,-.4364,0;-1.9834,.4289,0;-2.8487,-.0724,0;-3.4627,-1.5063,0;-3.8968,-.7569,0;1.7365,2.5001,0;-.8462,-1.8015,0;

Duplicates DB07637_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07637_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07637_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07637_p0.sdf

Formula	C₉H₉Br₂NO₃
MW	338.98
InChIKey	COESHZUDRKCEPA-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.42
logP	2.5719
PSA	83.55
MR	62.9242
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.03365
PM7_Total_Energy_ev	-2743.923
PM7_Electronic_Energy_ev	-15455.73099
PM7_Dipole_Debye	2.94174
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.507
PM7_LUMO_Energy_ev	-0.898
PM7_COSMO_Area_square_ang	251.47
PM7_COSMO_Volue_cubic_ang	276.25
PM7_Electron_Affinity_ev	0.898
PM7_Ionization_Energy_ev	9.507
PM7_Energy_Gap_ev	8.609
PM7_Global_Hardness_ev	4.3045
PM7_Global_Softness_ev	0.23231501916598907
PM7_Chemical_Potential_ev	-5.2025
PM7_Electronigativity_ev	5.2025
PM7_Back_Donation_Energy_ev	-1.076125
PM7_Electrophilicity_ev	3.1439198803577653
OPENEYE_Name	(2~{S})-2-amino-3-(3,5-dibromo-4-hydroxy-phenyl)propanoic acid
SMILES	c1c(cc(c(c1Br)O)Br)CC(C(=O)O)N
Canonical_SMILES	OC(=O)[C@H](Cc1cc(Br)c(c(c1)Br)O)N
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)/f/h14H
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)/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:1,2,8,3,5,6,9,4,7,14,15,10,12,13,11/E:(1,2)(5,6)(10,11)/rA:24cCCCCCCCCCNOOOBrBrHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;s3;s7s8;s9;d7;s4;s7;s5;s6;s1;s2;s8;s8;s9;s10;s10;s12;s13;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.0968,-1.3703,0;-1.7328,-.0038,0;-2.5981,-.505,0;-3.4634,-1.0063,0;-2.5956,-2.2371,0;1.735,2.0001,0;-1.0968,-1.3689,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-1.4822,-.4364,0;-1.9834,.4289,0;-2.8487,-.0724,0;-3.4627,-1.5063,0;-3.8968,-.7569,0;1.7365,2.5001,0;-.8462,-1.8015,0;
Duplicates	DB07637_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07637_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07637_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07637_p0.sdf