CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI44618_p7_t0 (13408)

Formula C₈H₁₅N₂O₃

MW 187.22

InChIKey IZFXLIWWJCODDL-MAHRSORPNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.09

logP -1.9867

PSA 94.04

MR 50.6996

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.43599

PM7_Total_Energy_ev -2437.03151

PM7_Electronic_Energy_ev -14179.4504

PM7_Dipole_Debye 9.57705

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.034

PM7_LUMO_Energy_ev -4.451

PM7_COSMO_Area_square_ang 212.31

PM7_COSMO_Volue_cubic_ang 226.04

PM7_Electron_Affinity_ev 4.451

PM7_Ionization_Energy_ev 13.034

PM7_Energy_Gap_ev 8.583

PM7_Global_Hardness_ev 4.2915

PM7_Global_Softness_ev 0.2330187580100198

PM7_Chemical_Potential_ev -8.7425

PM7_Electronigativity_ev 8.7425

PM7_Back_Donation_Energy_ev -1.072875

PM7_Electrophilicity_ev 8.904964027729232

OPENEYE_Name [(1~{S})-3-hydroxy-2-oxo-1-[[(3~{S})-2-oxopyrrolidin-3-yl]methyl]propyl]ammonium

SMILES C1(=O)C(CCN1)CC(C(=O)CO)[NH3+]

Canonical_SMILES OCC(=O)[C@@H]([NH3+])C[C@@H]1CCNC1=O

InChI 1/C8H14N2O3/c9-6(7(12)4-11)3-5-1-2-10-8(5)13/h5-6,11H,1-4,9H2,(H,10,13)/p+1/fC8H15N2O3/h9-10H/q+1

InChI_3D 1S/C8H14N2O3/c9-6(7(12)4-11)3-5-1-2-10-8(5)13/h5-6,11H,1-4,9H2,(H,10,13)/p+1/t5-,6-/m0/s1

AuxInfo 1/1/N:3,4,7,6,5,8,2,1,10,9,13,12,11/F:m/rA:28cCCCCCCCCNN+OOOHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2;s5;s2s7;s1s4;s8;d1;d2;s6;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s9;s10;s10;s13;s10;/rC:-1.308,.9518,0;-1.7888,-2.0929,0;;.3118,.9518,0;-1.0015,0,0;-2.3759,-1.2834,0;-.8978,-.9946,0;-.7942,-1.9892,0;-.5007,1.5426,0;-.6905,-2.9838,0;-2.2592,1.2604,0;-2.1963,-3.0061,0;-2.963,-.4738,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;-2.7806,-1.5769,0;-1.9711,-.9898,0;-.4005,-.9428,0;-1.3951,-1.0464,0;-.2969,-1.9374,0;-.5015,2.0426,0;-.1932,-2.932,0;-1.1878,-3.0357,0;-3.4603,-.5257,0;-.6387,-3.4811,0;

Duplicates ChEBI44618_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44618_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44618_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44618_p7_t0.sdf

Formula	C₈H₁₅N₂O₃
MW	187.22
InChIKey	IZFXLIWWJCODDL-MAHRSORPNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.09
logP	-1.9867
PSA	94.04
MR	50.6996
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.43599
PM7_Total_Energy_ev	-2437.03151
PM7_Electronic_Energy_ev	-14179.4504
PM7_Dipole_Debye	9.57705
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.034
PM7_LUMO_Energy_ev	-4.451
PM7_COSMO_Area_square_ang	212.31
PM7_COSMO_Volue_cubic_ang	226.04
PM7_Electron_Affinity_ev	4.451
PM7_Ionization_Energy_ev	13.034
PM7_Energy_Gap_ev	8.583
PM7_Global_Hardness_ev	4.2915
PM7_Global_Softness_ev	0.2330187580100198
PM7_Chemical_Potential_ev	-8.7425
PM7_Electronigativity_ev	8.7425
PM7_Back_Donation_Energy_ev	-1.072875
PM7_Electrophilicity_ev	8.904964027729232
OPENEYE_Name	[(1~{S})-3-hydroxy-2-oxo-1-[[(3~{S})-2-oxopyrrolidin-3-yl]methyl]propyl]ammonium
SMILES	C1(=O)C(CCN1)CC(C(=O)CO)[NH3+]
Canonical_SMILES	OCC(=O)[C@@H]([NH3+])C[C@@H]1CCNC1=O
InChI	1/C8H14N2O3/c9-6(7(12)4-11)3-5-1-2-10-8(5)13/h5-6,11H,1-4,9H2,(H,10,13)/p+1/fC8H15N2O3/h9-10H/q+1
InChI_3D	1S/C8H14N2O3/c9-6(7(12)4-11)3-5-1-2-10-8(5)13/h5-6,11H,1-4,9H2,(H,10,13)/p+1/t5-,6-/m0/s1
AuxInfo	1/1/N:3,4,7,6,5,8,2,1,10,9,13,12,11/F:m/rA:28cCCCCCCCCNN+OOOHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2;s5;s2s7;s1s4;s8;d1;d2;s6;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s9;s10;s10;s13;s10;/rC:-1.308,.9518,0;-1.7888,-2.0929,0;;.3118,.9518,0;-1.0015,0,0;-2.3759,-1.2834,0;-.8978,-.9946,0;-.7942,-1.9892,0;-.5007,1.5426,0;-.6905,-2.9838,0;-2.2592,1.2604,0;-2.1963,-3.0061,0;-2.963,-.4738,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;-2.7806,-1.5769,0;-1.9711,-.9898,0;-.4005,-.9428,0;-1.3951,-1.0464,0;-.2969,-1.9374,0;-.5015,2.0426,0;-.1932,-2.932,0;-1.1878,-3.0357,0;-3.4603,-.5257,0;-.6387,-3.4811,0;
Duplicates	ChEBI44618_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44618_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44618_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44618_p7_t0.sdf