CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111651_s0_p0_t0 (12713)

Formula C₇H₉BrN₂O₄

MW 265.06

InChIKey GQCQTKNYEULAJY-WYCIUFAENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.47

logP 0.9298

PSA 109.58

MR 50.4212

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.40331

PM7_Total_Energy_ev -2755.69733

PM7_Electronic_Energy_ev -15118.35222

PM7_Dipole_Debye 1.12888

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.326

PM7_LUMO_Energy_ev -1.004

PM7_COSMO_Area_square_ang 219.87

PM7_COSMO_Volue_cubic_ang 244.56

PM7_Electron_Affinity_ev 1.004

PM7_Ionization_Energy_ev 10.326

PM7_Energy_Gap_ev 9.322

PM7_Global_Hardness_ev 4.661

PM7_Global_Softness_ev 0.21454623471358078

PM7_Chemical_Potential_ev -5.665

PM7_Electronigativity_ev 5.665

PM7_Back_Donation_Energy_ev -1.16525

PM7_Electrophilicity_ev 3.4426330186655223

OPENEYE_Name (2~{S})-2-amino-3-[5-(bromomethyl)-3-hydroxy-isoxazol-4-yl]propanoic acid

SMILES c1(c(onc1O)CBr)CC(C(=O)O)N

Canonical_SMILES BrCc1onc(c1C[C@@H](C(=O)O)N)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)/f/h11-12H

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)/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:5,6,1,7,2,3,4,14,9,8,12,13,10,11/rA:23cCCCCCCCNNOOOOBrHHHHHHHHH/rB:d1;s1;;s1;s2;s4s5;d3;s7;d4;s2s8;s3;s4;s6;s5;s5;s6;s6;s7;s9;s9;s12;s13;/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;-.4753,-3.1997,0;.5008,1.5426,0;1.5883,-.8097,0;.5446,-1.7998,0;-2.2089,1.5691,0;-.1847,-1.1027,0;-.993,-.5138,0;-1.412,.7848,0;-1.1034,1.736,0;-1.5818,-1.3221,0;-1.5638,-2.8818,0;-2.2637,-2.3718,0;2.0856,-.7581,0;.9488,-2.0942,0;

Duplicates CHEMBL111651_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111651_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111651_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111651_s0_p0_t0.sdf

Formula	C₇H₉BrN₂O₄
MW	265.06
InChIKey	GQCQTKNYEULAJY-WYCIUFAENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.47
logP	0.9298
PSA	109.58
MR	50.4212
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.40331
PM7_Total_Energy_ev	-2755.69733
PM7_Electronic_Energy_ev	-15118.35222
PM7_Dipole_Debye	1.12888
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.326
PM7_LUMO_Energy_ev	-1.004
PM7_COSMO_Area_square_ang	219.87
PM7_COSMO_Volue_cubic_ang	244.56
PM7_Electron_Affinity_ev	1.004
PM7_Ionization_Energy_ev	10.326
PM7_Energy_Gap_ev	9.322
PM7_Global_Hardness_ev	4.661
PM7_Global_Softness_ev	0.21454623471358078
PM7_Chemical_Potential_ev	-5.665
PM7_Electronigativity_ev	5.665
PM7_Back_Donation_Energy_ev	-1.16525
PM7_Electrophilicity_ev	3.4426330186655223
OPENEYE_Name	(2~{S})-2-amino-3-[5-(bromomethyl)-3-hydroxy-isoxazol-4-yl]propanoic acid
SMILES	c1(c(onc1O)CBr)CC(C(=O)O)N
Canonical_SMILES	BrCc1onc(c1C[C@@H](C(=O)O)N)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)/f/h11-12H
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)/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:5,6,1,7,2,3,4,14,9,8,12,13,10,11/rA:23cCCCCCCCNNOOOOBrHHHHHHHHH/rB:d1;s1;;s1;s2;s4s5;d3;s7;d4;s2s8;s3;s4;s6;s5;s5;s6;s6;s7;s9;s9;s12;s13;/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;-.4753,-3.1997,0;.5008,1.5426,0;1.5883,-.8097,0;.5446,-1.7998,0;-2.2089,1.5691,0;-.1847,-1.1027,0;-.993,-.5138,0;-1.412,.7848,0;-1.1034,1.736,0;-1.5818,-1.3221,0;-1.5638,-2.8818,0;-2.2637,-2.3718,0;2.0856,-.7581,0;.9488,-2.0942,0;
Duplicates	CHEMBL111651_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111651_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111651_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111651_s0_p0_t0.sdf