CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107768_s0_p0_t1 (8308)

Formula C₈H₁₂N₂O₄

MW 200.19

InChIKey NZDIZJGEDFARSV-XMBMESGPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 27

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 -2.81

logP -1.096

PSA 110.94

MR 49.4186

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.73264

PM7_Total_Energy_ev -2696.34279

PM7_Electronic_Energy_ev -15164.51899

PM7_Dipole_Debye 12.46228

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.026

PM7_LUMO_Energy_ev -0.918

PM7_COSMO_Area_square_ang 212.94

PM7_COSMO_Volue_cubic_ang 225.14

PM7_Electron_Affinity_ev 0.918

PM7_Ionization_Energy_ev 9.026

PM7_Energy_Gap_ev 8.108

PM7_Global_Hardness_ev 4.054

PM7_Global_Softness_ev 0.246669955599408

PM7_Chemical_Potential_ev -4.972

PM7_Electronigativity_ev 4.972

PM7_Back_Donation_Energy_ev -1.0135

PM7_Electrophilicity_ev 3.048937345831278

OPENEYE_Name (2~{S})-2-azaniumyl-4-(5-methyl-3-oxo-isoxazol-4-yl)butanoate

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

Canonical_SMILES OC(=O)[C@H](CCc1c(C)o[nH]c1=O)[NH3+]

InChI 1/C8H12N2O4/c1-4-5(7(11)10-14-4)2-3-6(9)8(12)13/h6H,2-3,9H2,1H3,(H,10,11)(H,12,13)/f/h9-10H

InChI_3D 1S/C8H12N2O4/c1-4-5(7(11)10-14-4)2-3-6(9)8(12)13/h6H,2-3,9H2,1H3,(H,10,11)(H,12,13)/p+1/t6-/m0/s1

AuxInfo 1/1/N:5,6,7,2,1,8,3,4,10,9,12,11,13,14/E:(12,13)/F:m/E:m/rA:26cCCCCCCCCNN+O-OOOHHHHHHHHHHHH/rB:d1;s1;;s2;s1;s6;s4s7;s3;s8;s4;d3;d4;s2s9;s5;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;/rC:;-.3065,.9518,0;1.0015,0,0;-.9583,-3.0136,0;-1.2577,1.2604,0;-.5888,-.8082,0;-1.1777,-1.6165,0;-1.7665,-2.4247,0;1.3133,.9518,0;-2.3554,-3.233,0;-1.0641,-4.008,0;1.5883,-.8097,0;-.0442,-2.608,0;.5008,1.5426,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-.993,-.5138,0;-.1847,-1.1027,0;-1.5818,-1.3221,0;-.7736,-1.9109,0;-2.1707,-2.1303,0;1.789,1.1056,0;-2.7595,-2.9386,0;-1.9513,-3.5274,0;-2.6498,-3.6371,0;

Duplicates CHEMBL107768_s0_p0_t1;CHEMBL107768_s0_p7_t1;CHEMBL262416_p0_t1;CHEMBL262416_p7_t1;CHEMBL315268_p0_t1;CHEMBL315268_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107768_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107768_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107768_s0_p0_t1.sdf

Formula	C₈H₁₂N₂O₄
MW	200.19
InChIKey	NZDIZJGEDFARSV-XMBMESGPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	27
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	-2.81
logP	-1.096
PSA	110.94
MR	49.4186
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.73264
PM7_Total_Energy_ev	-2696.34279
PM7_Electronic_Energy_ev	-15164.51899
PM7_Dipole_Debye	12.46228
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.026
PM7_LUMO_Energy_ev	-0.918
PM7_COSMO_Area_square_ang	212.94
PM7_COSMO_Volue_cubic_ang	225.14
PM7_Electron_Affinity_ev	0.918
PM7_Ionization_Energy_ev	9.026
PM7_Energy_Gap_ev	8.108
PM7_Global_Hardness_ev	4.054
PM7_Global_Softness_ev	0.246669955599408
PM7_Chemical_Potential_ev	-4.972
PM7_Electronigativity_ev	4.972
PM7_Back_Donation_Energy_ev	-1.0135
PM7_Electrophilicity_ev	3.048937345831278
OPENEYE_Name	(2~{S})-2-azaniumyl-4-(5-methyl-3-oxo-isoxazol-4-yl)butanoate
SMILES	c1(c(o[nH]c1=O)C)CCC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@H](CCc1c(C)o[nH]c1=O)[NH3+]
InChI	1/C8H12N2O4/c1-4-5(7(11)10-14-4)2-3-6(9)8(12)13/h6H,2-3,9H2,1H3,(H,10,11)(H,12,13)/f/h9-10H
InChI_3D	1S/C8H12N2O4/c1-4-5(7(11)10-14-4)2-3-6(9)8(12)13/h6H,2-3,9H2,1H3,(H,10,11)(H,12,13)/p+1/t6-/m0/s1
AuxInfo	1/1/N:5,6,7,2,1,8,3,4,10,9,12,11,13,14/E:(12,13)/F:m/E:m/rA:26cCCCCCCCCNN+O-OOOHHHHHHHHHHHH/rB:d1;s1;;s2;s1;s6;s4s7;s3;s8;s4;d3;d4;s2s9;s5;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;/rC:;-.3065,.9518,0;1.0015,0,0;-.9583,-3.0136,0;-1.2577,1.2604,0;-.5888,-.8082,0;-1.1777,-1.6165,0;-1.7665,-2.4247,0;1.3133,.9518,0;-2.3554,-3.233,0;-1.0641,-4.008,0;1.5883,-.8097,0;-.0442,-2.608,0;.5008,1.5426,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-.993,-.5138,0;-.1847,-1.1027,0;-1.5818,-1.3221,0;-.7736,-1.9109,0;-2.1707,-2.1303,0;1.789,1.1056,0;-2.7595,-2.9386,0;-1.9513,-3.5274,0;-2.6498,-3.6371,0;
Duplicates	CHEMBL107768_s0_p0_t1;CHEMBL107768_s0_p7_t1;CHEMBL262416_p0_t1;CHEMBL262416_p7_t1;CHEMBL315268_p0_t1;CHEMBL315268_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107768_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107768_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107768_s0_p0_t1.sdf