CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107768_s0_p7_t0 (8309)

Formula C₈H₁₁N₂O₄

MW 199.19

InChIKey NZDIZJGEDFARSV-GOLXPZOKNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 27

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 -2.28

logP -0.6837

PSA 111.2

MR 48.6159

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.77822

PM7_Total_Energy_ev -2685.1337

PM7_Electronic_Energy_ev -14820.85828

PM7_Dipole_Debye 7.40324

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.438

PM7_LUMO_Energy_ev 3.434

PM7_COSMO_Area_square_ang 212.47

PM7_COSMO_Volue_cubic_ang 228.38

PM7_Electron_Affinity_ev -3.434

PM7_Ionization_Energy_ev 5.438

PM7_Energy_Gap_ev 8.872

PM7_Global_Hardness_ev 4.436

PM7_Global_Softness_ev 0.2254283137962128

PM7_Chemical_Potential_ev -1.002

PM7_Electronigativity_ev 1.002

PM7_Back_Donation_Energy_ev -1.109

PM7_Electrophilicity_ev 0.11316546438232641

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

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

Canonical_SMILES OC(=O)[C@H](CCc1c(C)onc1O)[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)/p-1/fC8H11N2O4/h9H/q-1

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:5,6,7,2,1,8,3,4,10,9,13,11,14,12/E:(12,13)/F:m/E:m/rA:25cCCCCCCCCNN+OOO-O-HHHHHHHHHHH/rB:d1;s1;;s2;s1;s6;s4s7;d3;s8;d4;s2s9;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;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;-.0442,-2.608,0;.5008,1.5426,0;1.5883,-.8097,0;-1.0641,-4.008,0;-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;-2.7595,-2.9386,0;-1.9513,-3.5274,0;-2.6498,-3.6371,0;

Duplicates CHEMBL107768_s0_p7_t0;CHEMBL262416_p7_t0;CHEMBL315268_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107768_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107768_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107768_s0_p7_t0.sdf

Formula	C₈H₁₁N₂O₄
MW	199.19
InChIKey	NZDIZJGEDFARSV-GOLXPZOKNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	27
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	-2.28
logP	-0.6837
PSA	111.2
MR	48.6159
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.77822
PM7_Total_Energy_ev	-2685.1337
PM7_Electronic_Energy_ev	-14820.85828
PM7_Dipole_Debye	7.40324
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.438
PM7_LUMO_Energy_ev	3.434
PM7_COSMO_Area_square_ang	212.47
PM7_COSMO_Volue_cubic_ang	228.38
PM7_Electron_Affinity_ev	-3.434
PM7_Ionization_Energy_ev	5.438
PM7_Energy_Gap_ev	8.872
PM7_Global_Hardness_ev	4.436
PM7_Global_Softness_ev	0.2254283137962128
PM7_Chemical_Potential_ev	-1.002
PM7_Electronigativity_ev	1.002
PM7_Back_Donation_Energy_ev	-1.109
PM7_Electrophilicity_ev	0.11316546438232641
OPENEYE_Name	(2~{S})-2-azaniumyl-4-(5-methyl-3-oxido-isoxazol-4-yl)butanoate
SMILES	c1(c(onc1[O-])C)CCC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@H](CCc1c(C)onc1O)[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)/p-1/fC8H11N2O4/h9H/q-1
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:5,6,7,2,1,8,3,4,10,9,13,11,14,12/E:(12,13)/F:m/E:m/rA:25cCCCCCCCCNN+OOO-O-HHHHHHHHHHH/rB:d1;s1;;s2;s1;s6;s4s7;d3;s8;d4;s2s9;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;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;-.0442,-2.608,0;.5008,1.5426,0;1.5883,-.8097,0;-1.0641,-4.008,0;-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;-2.7595,-2.9386,0;-1.9513,-3.5274,0;-2.6498,-3.6371,0;
Duplicates	CHEMBL107768_s0_p7_t0;CHEMBL262416_p7_t0;CHEMBL315268_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107768_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107768_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107768_s0_p7_t0.sdf