CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111441_s0_p7_t0 (12467)

Formula C₁₀H₁₅N₂O₄

MW 227.24

InChIKey YRSCUAMRFSMJFN-NCUGSZLKNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 8

Unbranched_Chain 4

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 -1.29

logP 0.0965

PSA 111.2

MR 58.2299

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.7386

PM7_Total_Energy_ev -2983.33993

PM7_Electronic_Energy_ev -17172.23516

PM7_Dipole_Debye 17.02001

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.753

PM7_LUMO_Energy_ev 2.476

PM7_COSMO_Area_square_ang 262.61

PM7_COSMO_Volue_cubic_ang 275.15

PM7_Electron_Affinity_ev -2.476

PM7_Ionization_Energy_ev 3.753

PM7_Energy_Gap_ev 6.229

PM7_Global_Hardness_ev 3.1145

PM7_Global_Softness_ev 0.321078824851501

PM7_Chemical_Potential_ev -0.6385

PM7_Electronigativity_ev 0.6385

PM7_Back_Donation_Energy_ev -0.778625

PM7_Electrophilicity_ev 0.06544906887140793

OPENEYE_Name (2~{S})-2-azaniumyl-6-(5-methyl-3-oxido-isoxazol-4-yl)hexanoate

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

Canonical_SMILES [NH3+][C@H](C(=O)O)CCCCc1c(O)noc1C

InChI 1/C10H16N2O4/c1-6-7(9(13)12-16-6)4-2-3-5-8(11)10(14)15/h8H,2-5,11H2,1H3,(H,12,13)(H,14,15)/p-1/fC10H15N2O4/h11H/q-1

InChI_3D 1S/C10H16N2O4/c1-6-7(9(13)12-16-6)4-2-3-5-8(11)10(14)15/h8H,2-5,11H2,1H3,(H,12,13)(H,14,15)/p+1/t8-/m0/s1

AuxInfo 1/1/N:5,7,8,6,9,2,1,10,3,4,12,11,15,13,16,14/E:(14,15)/F:m/E:m/rA:31cCCCCCCCCCCNN+OOO-O-HHHHHHHHHHHHHHH/rB:d1;s1;;s2;s1;s6;s7;s8;s4s9;d3;s10;d4;s2s11;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s12;s12;/rC:;-.3065,.9518,0;1.0015,0,0;-2.136,-4.6301,0;-1.2577,1.2604,0;-.5888,-.8082,0;-1.1777,-1.6165,0;-1.7665,-2.4247,0;-2.3554,-3.233,0;-2.9442,-4.0412,0;1.3133,.9518,0;-3.5331,-4.8495,0;-1.2219,-4.2245,0;.5008,1.5426,0;1.5883,-.8097,0;-2.2418,-5.6245,0;-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;-1.3624,-2.7192,0;-2.7595,-2.9386,0;-1.9513,-3.5274,0;-3.3484,-3.7468,0;-3.9372,-4.555,0;-3.129,-5.1439,0;-3.8275,-5.2536,0;

Duplicates CHEMBL111441_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111441_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111441_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111441_s0_p7_t0.sdf

Formula	C₁₀H₁₅N₂O₄
MW	227.24
InChIKey	YRSCUAMRFSMJFN-NCUGSZLKNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	8
Unbranched_Chain	4
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	-1.29
logP	0.0965
PSA	111.2
MR	58.2299
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.7386
PM7_Total_Energy_ev	-2983.33993
PM7_Electronic_Energy_ev	-17172.23516
PM7_Dipole_Debye	17.02001
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.753
PM7_LUMO_Energy_ev	2.476
PM7_COSMO_Area_square_ang	262.61
PM7_COSMO_Volue_cubic_ang	275.15
PM7_Electron_Affinity_ev	-2.476
PM7_Ionization_Energy_ev	3.753
PM7_Energy_Gap_ev	6.229
PM7_Global_Hardness_ev	3.1145
PM7_Global_Softness_ev	0.321078824851501
PM7_Chemical_Potential_ev	-0.6385
PM7_Electronigativity_ev	0.6385
PM7_Back_Donation_Energy_ev	-0.778625
PM7_Electrophilicity_ev	0.06544906887140793
OPENEYE_Name	(2~{S})-2-azaniumyl-6-(5-methyl-3-oxido-isoxazol-4-yl)hexanoate
SMILES	c1(c(onc1[O-])C)CCCCC(C(=O)[O-])[NH3+]
Canonical_SMILES	[NH3+][C@H](C(=O)O)CCCCc1c(O)noc1C
InChI	1/C10H16N2O4/c1-6-7(9(13)12-16-6)4-2-3-5-8(11)10(14)15/h8H,2-5,11H2,1H3,(H,12,13)(H,14,15)/p-1/fC10H15N2O4/h11H/q-1
InChI_3D	1S/C10H16N2O4/c1-6-7(9(13)12-16-6)4-2-3-5-8(11)10(14)15/h8H,2-5,11H2,1H3,(H,12,13)(H,14,15)/p+1/t8-/m0/s1
AuxInfo	1/1/N:5,7,8,6,9,2,1,10,3,4,12,11,15,13,16,14/E:(14,15)/F:m/E:m/rA:31cCCCCCCCCCCNN+OOO-O-HHHHHHHHHHHHHHH/rB:d1;s1;;s2;s1;s6;s7;s8;s4s9;d3;s10;d4;s2s11;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s12;s12;/rC:;-.3065,.9518,0;1.0015,0,0;-2.136,-4.6301,0;-1.2577,1.2604,0;-.5888,-.8082,0;-1.1777,-1.6165,0;-1.7665,-2.4247,0;-2.3554,-3.233,0;-2.9442,-4.0412,0;1.3133,.9518,0;-3.5331,-4.8495,0;-1.2219,-4.2245,0;.5008,1.5426,0;1.5883,-.8097,0;-2.2418,-5.6245,0;-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;-1.3624,-2.7192,0;-2.7595,-2.9386,0;-1.9513,-3.5274,0;-3.3484,-3.7468,0;-3.9372,-4.555,0;-3.129,-5.1439,0;-3.8275,-5.2536,0;
Duplicates	CHEMBL111441_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111441_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111441_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111441_s0_p7_t0.sdf