CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107768_s0_p0_t0 (8307)

Formula C₈H₁₂N₂O₄

MW 200.19

InChIKey NZDIZJGEDFARSV-WYCIUFAENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 26

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 -3.54

logP 0.7334

PSA 109.58

MR 47.3582

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.24654

PM7_Total_Energy_ev -2696.92367

PM7_Electronic_Energy_ev -14791.22128

PM7_Dipole_Debye 1.52255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.035

PM7_LUMO_Energy_ev -0.273

PM7_COSMO_Area_square_ang 223.38

PM7_COSMO_Volue_cubic_ang 236.26

PM7_Electron_Affinity_ev 0.273

PM7_Ionization_Energy_ev 10.035

PM7_Energy_Gap_ev 9.762

PM7_Global_Hardness_ev 4.881

PM7_Global_Softness_ev 0.2048760499897562

PM7_Chemical_Potential_ev -5.154

PM7_Electronigativity_ev 5.154

PM7_Back_Donation_Energy_ev -1.22025

PM7_Electrophilicity_ev 2.721134603564843

OPENEYE_Name (2~{S})-2-amino-4-(3-hydroxy-5-methyl-isoxazol-4-yl)butanoic acid

SMILES c1(c(onc1O)C)CCC(C(=O)O)N

Canonical_SMILES OC(=O)[C@H](CCc1c(C)onc1O)N

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/h11-12H

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)/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:5,6,7,2,1,8,3,4,10,9,13,14,11,12/rA:26cCCCCCCCCNNOOOOHHHHHHHHHHHH/rB:d1;s1;;s2;s1;s6;s4s7;d3;s8;d4;s2s9;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s10;s10;s13;s14;/rC:;-.3065,.9518,0;1.0015,0,0;-2.5748,-1.8359,0;-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;-2.469,-.8415,0;.5008,1.5426,0;1.5883,-.8097,0;-3.4889,-2.2414,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-.1847,-1.1027,0;-.993,-.5138,0;-.7736,-1.9109,0;-1.5818,-1.3221,0;-1.3624,-2.7192,0;-2.1526,-3.69,0;-2.8526,-3.1801,0;2.0856,-.7581,0;-3.893,-1.947,0;

Duplicates CHEMBL107768_s0_p0_t0;CHEMBL262416_p0_t0;CHEMBL315268_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107768_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107768_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107768_s0_p0_t0.sdf

Formula	C₈H₁₂N₂O₄
MW	200.19
InChIKey	NZDIZJGEDFARSV-WYCIUFAENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	26
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	-3.54
logP	0.7334
PSA	109.58
MR	47.3582
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.24654
PM7_Total_Energy_ev	-2696.92367
PM7_Electronic_Energy_ev	-14791.22128
PM7_Dipole_Debye	1.52255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.035
PM7_LUMO_Energy_ev	-0.273
PM7_COSMO_Area_square_ang	223.38
PM7_COSMO_Volue_cubic_ang	236.26
PM7_Electron_Affinity_ev	0.273
PM7_Ionization_Energy_ev	10.035
PM7_Energy_Gap_ev	9.762
PM7_Global_Hardness_ev	4.881
PM7_Global_Softness_ev	0.2048760499897562
PM7_Chemical_Potential_ev	-5.154
PM7_Electronigativity_ev	5.154
PM7_Back_Donation_Energy_ev	-1.22025
PM7_Electrophilicity_ev	2.721134603564843
OPENEYE_Name	(2~{S})-2-amino-4-(3-hydroxy-5-methyl-isoxazol-4-yl)butanoic acid
SMILES	c1(c(onc1O)C)CCC(C(=O)O)N
Canonical_SMILES	OC(=O)[C@H](CCc1c(C)onc1O)N
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/h11-12H
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)/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:5,6,7,2,1,8,3,4,10,9,13,14,11,12/rA:26cCCCCCCCCNNOOOOHHHHHHHHHHHH/rB:d1;s1;;s2;s1;s6;s4s7;d3;s8;d4;s2s9;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s10;s10;s13;s14;/rC:;-.3065,.9518,0;1.0015,0,0;-2.5748,-1.8359,0;-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;-2.469,-.8415,0;.5008,1.5426,0;1.5883,-.8097,0;-3.4889,-2.2414,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-.1847,-1.1027,0;-.993,-.5138,0;-.7736,-1.9109,0;-1.5818,-1.3221,0;-1.3624,-2.7192,0;-2.1526,-3.69,0;-2.8526,-3.1801,0;2.0856,-.7581,0;-3.893,-1.947,0;
Duplicates	CHEMBL107768_s0_p0_t0;CHEMBL262416_p0_t0;CHEMBL315268_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107768_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107768_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107768_s0_p0_t0.sdf