CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111651_s0_p0_t1 (12714)

Formula C₇H₉BrN₂O₄

MW 265.06

InChIKey GQCQTKNYEULAJY-XMBMESGPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.75

logP -0.8996

PSA 110.94

MR 52.4816

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.91244

PM7_Total_Energy_ev -2754.50889

PM7_Electronic_Energy_ev -15142.90823

PM7_Dipole_Debye 12.24799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.282

PM7_LUMO_Energy_ev -0.813

PM7_COSMO_Area_square_ang 217.52

PM7_COSMO_Volue_cubic_ang 239.09

PM7_Electron_Affinity_ev 0.813

PM7_Ionization_Energy_ev 9.282

PM7_Energy_Gap_ev 8.469

PM7_Global_Hardness_ev 4.2345

PM7_Global_Softness_ev 0.2361553902467824

PM7_Chemical_Potential_ev -5.0475

PM7_Electronigativity_ev 5.0475

PM7_Back_Donation_Energy_ev -1.058625

PM7_Electrophilicity_ev 3.008295696068013

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

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

Canonical_SMILES OC(=O)[C@@H]([NH3+])Cc1c(CBr)o[nH]c1=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/h9-10H

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:5,6,1,7,2,3,4,14,9,8,11,10,12,13/E:(12,13)/F:m/E:m/rA:23cCCCCCCCNN+O-OOOBrHHHHHHHHH/rB:d1;s1;;s1;s2;s4s5;s3;s7;s4;d3;d4;s2s8;s6;s5;s5;s6;s6;s7;s8;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;-.4753,-3.1997,0;1.5883,-.8097,0;.5446,-1.7998,0;.5008,1.5426,0;-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;1.789,1.1056,0;-2.1707,-2.1303,0;-1.3624,-2.7192,0;-2.061,-2.8289,0;

Duplicates CHEMBL111651_s0_p0_t1;CHEMBL111651_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111651_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111651_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111651_s0_p0_t1.sdf

Formula	C₇H₉BrN₂O₄
MW	265.06
InChIKey	GQCQTKNYEULAJY-XMBMESGPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.75
logP	-0.8996
PSA	110.94
MR	52.4816
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.91244
PM7_Total_Energy_ev	-2754.50889
PM7_Electronic_Energy_ev	-15142.90823
PM7_Dipole_Debye	12.24799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.282
PM7_LUMO_Energy_ev	-0.813
PM7_COSMO_Area_square_ang	217.52
PM7_COSMO_Volue_cubic_ang	239.09
PM7_Electron_Affinity_ev	0.813
PM7_Ionization_Energy_ev	9.282
PM7_Energy_Gap_ev	8.469
PM7_Global_Hardness_ev	4.2345
PM7_Global_Softness_ev	0.2361553902467824
PM7_Chemical_Potential_ev	-5.0475
PM7_Electronigativity_ev	5.0475
PM7_Back_Donation_Energy_ev	-1.058625
PM7_Electrophilicity_ev	3.008295696068013
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[5-(bromomethyl)-3-oxo-isoxazol-4-yl]propanoate
SMILES	c1(c(o[nH]c1=O)CBr)CC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@@H]([NH3+])Cc1c(CBr)o[nH]c1=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/h9-10H
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:5,6,1,7,2,3,4,14,9,8,11,10,12,13/E:(12,13)/F:m/E:m/rA:23cCCCCCCCNN+O-OOOBrHHHHHHHHH/rB:d1;s1;;s1;s2;s4s5;s3;s7;s4;d3;d4;s2s8;s6;s5;s5;s6;s6;s7;s8;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;-.4753,-3.1997,0;1.5883,-.8097,0;.5446,-1.7998,0;.5008,1.5426,0;-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;1.789,1.1056,0;-2.1707,-2.1303,0;-1.3624,-2.7192,0;-2.061,-2.8289,0;
Duplicates	CHEMBL111651_s0_p0_t1;CHEMBL111651_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111651_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111651_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111651_s0_p0_t1.sdf