CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111651_s0_p7_t0 (12715)

Formula C₇H₈BrN₂O₄

MW 264.06

InChIKey GQCQTKNYEULAJY-MALNXNJMNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.22

logP -0.4873

PSA 111.2

MR 51.6789

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.41946

PM7_Total_Energy_ev -2744.08375

PM7_Electronic_Energy_ev -14585.82127

PM7_Dipole_Debye 7.26915

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.543

PM7_LUMO_Energy_ev 2.328

PM7_COSMO_Area_square_ang 221.84

PM7_COSMO_Volue_cubic_ang 237.51

PM7_Electron_Affinity_ev -2.328

PM7_Ionization_Energy_ev 5.543

PM7_Energy_Gap_ev 7.871

PM7_Global_Hardness_ev 3.9355

PM7_Global_Softness_ev 0.25409731927328166

PM7_Chemical_Potential_ev -1.6075

PM7_Electronigativity_ev 1.6075

PM7_Back_Donation_Energy_ev -0.983875

PM7_Electrophilicity_ev 0.3283008829881845

OPENEYE_Name (2~{S})-2-azaniumyl-3-[5-(bromomethyl)-3-oxido-isoxazol-4-yl]propanoate

SMILES c1(c(onc1[O-])CBr)CC(C(=O)[O-])[NH3+]

Canonical_SMILES BrCc1onc(c1C[C@@H](C(=O)O)[NH3+])O

InChI 1/C7H9BrN2O4/c8-2-5-3(6(11)10-14-5)1-4(9)7(12)13/h4H,1-2,9H2,(H,10,11)(H,12,13)/p-1/fC7H8BrN2O4/h9H/q-1

InChI_3D 1S/C7H9BrN2O4/c8-2-5-3(6(11)10-14-5)1-4(9)7(12)13/h4H,1-2,9H2,(H,10,11)(H,12,13)/p+1/t4-/m0/s1

AuxInfo 1/1/N:5,6,1,7,2,3,4,14,9,8,12,10,13,11/E:(12,13)/F:m/E:m/rA:22cCCCCCCCNN+OOO-O-BrHHHHHHHH/rB:d1;s1;;s1;s2;s4s5;d3;s7;d4;s2s8;s3;s4;s6;s5;s5;s6;s6;s7;s9;s9;s9;/rC:;-.3065,.9518,0;1.0015,0,0;-.3694,-2.2053,0;-.5888,-.8082,0;-1.2577,1.2604,0;-1.1777,-1.6165,0;1.3133,.9518,0;-1.7665,-2.4247,0;.5446,-1.7998,0;.5008,1.5426,0;1.5883,-.8097,0;-.4753,-3.1997,0;-2.2089,1.5691,0;-.993,-.5138,0;-.1847,-1.1027,0;-1.1034,1.736,0;-1.412,.7848,0;-1.5818,-1.3221,0;-2.1707,-2.1303,0;-1.3624,-2.7192,0;-2.061,-2.8289,0;

Duplicates CHEMBL111651_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111651_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111651_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111651_s0_p7_t0.sdf

Formula	C₇H₈BrN₂O₄
MW	264.06
InChIKey	GQCQTKNYEULAJY-MALNXNJMNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.22
logP	-0.4873
PSA	111.2
MR	51.6789
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.41946
PM7_Total_Energy_ev	-2744.08375
PM7_Electronic_Energy_ev	-14585.82127
PM7_Dipole_Debye	7.26915
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.543
PM7_LUMO_Energy_ev	2.328
PM7_COSMO_Area_square_ang	221.84
PM7_COSMO_Volue_cubic_ang	237.51
PM7_Electron_Affinity_ev	-2.328
PM7_Ionization_Energy_ev	5.543
PM7_Energy_Gap_ev	7.871
PM7_Global_Hardness_ev	3.9355
PM7_Global_Softness_ev	0.25409731927328166
PM7_Chemical_Potential_ev	-1.6075
PM7_Electronigativity_ev	1.6075
PM7_Back_Donation_Energy_ev	-0.983875
PM7_Electrophilicity_ev	0.3283008829881845
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[5-(bromomethyl)-3-oxido-isoxazol-4-yl]propanoate
SMILES	c1(c(onc1[O-])CBr)CC(C(=O)[O-])[NH3+]
Canonical_SMILES	BrCc1onc(c1C[C@@H](C(=O)O)[NH3+])O
InChI	1/C7H9BrN2O4/c8-2-5-3(6(11)10-14-5)1-4(9)7(12)13/h4H,1-2,9H2,(H,10,11)(H,12,13)/p-1/fC7H8BrN2O4/h9H/q-1
InChI_3D	1S/C7H9BrN2O4/c8-2-5-3(6(11)10-14-5)1-4(9)7(12)13/h4H,1-2,9H2,(H,10,11)(H,12,13)/p+1/t4-/m0/s1
AuxInfo	1/1/N:5,6,1,7,2,3,4,14,9,8,12,10,13,11/E:(12,13)/F:m/E:m/rA:22cCCCCCCCNN+OOO-O-BrHHHHHHHH/rB:d1;s1;;s1;s2;s4s5;d3;s7;d4;s2s8;s3;s4;s6;s5;s5;s6;s6;s7;s9;s9;s9;/rC:;-.3065,.9518,0;1.0015,0,0;-.3694,-2.2053,0;-.5888,-.8082,0;-1.2577,1.2604,0;-1.1777,-1.6165,0;1.3133,.9518,0;-1.7665,-2.4247,0;.5446,-1.7998,0;.5008,1.5426,0;1.5883,-.8097,0;-.4753,-3.1997,0;-2.2089,1.5691,0;-.993,-.5138,0;-.1847,-1.1027,0;-1.1034,1.736,0;-1.412,.7848,0;-1.5818,-1.3221,0;-2.1707,-2.1303,0;-1.3624,-2.7192,0;-2.061,-2.8289,0;
Duplicates	CHEMBL111651_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111651_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111651_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111651_s0_p7_t0.sdf