CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33228_s0_p7 (10551)

Formula C₁₀H₁₉N₂O₃

MW 215.27

InChIKey DETMFRMKYQFSTR-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 36

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.41

logP 0.0318

PSA 88.41

MR 61.4614

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.45729

PM7_Total_Energy_ev -2742.04004

PM7_Electronic_Energy_ev -18715.89611

PM7_Dipole_Debye 4.57468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.715

PM7_LUMO_Energy_ev 5.313

PM7_COSMO_Area_square_ang 228.3

PM7_COSMO_Volue_cubic_ang 271.54

PM7_Electron_Affinity_ev -5.313

PM7_Ionization_Energy_ev 2.715

PM7_Energy_Gap_ev 8.028

PM7_Global_Hardness_ev 4.014

PM7_Global_Softness_ev 0.2491280518186348

PM7_Chemical_Potential_ev 1.299

PM7_Electronigativity_ev -1.299

PM7_Back_Donation_Energy_ev -1.0035

PM7_Electrophilicity_ev 0.21018946188340806

OPENEYE_Name 4-azaniumyl-2,2,6,6-tetramethyl-1-oxido-piperidine-4-carboxylate

SMILES C(=O)(C1(CC(N(C(C1)(C)C)[O-])(C)C)[NH3+])[O-]

Canonical_SMILES OC(=O)C1([NH3+])CC(C)(C)N(C(C1)(C)C)O

InChI 1/C10H19N2O3/c1-8(2)5-10(11,7(13)14)6-9(3,4)12(8)15/h5-6,11H2,1-4H3,(H,13,14)/q-1/f/h11H

InChI_3D 1S/C10H20N2O3/c1-8(2)5-10(11,7(13)14)6-9(3,4)12(8)15/h15H,5-6,11H2,1-4H3,(H,13,14)/p+1

AuxInfo 1/1/N:7,8,9,10,2,3,1,5,6,4,12,11,14,15,13/E:(1,2,3,4)(5,6)(8,9)(13,14)/F:m/E:m/CRV:15-1/rA:34nCCCCCCCCCCNN+O-OO-HHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s3;s5;s5;s6;s6;s5s6;s4;s11;d1;s1;s2;s2;s3;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;-1.4725,3.1448,0;1.4725,3.1448,0;2.5903,1.1954,0;0,2.0104,0;-1.1236,-1.3417,0;0,3.0104,0;.7807,-2.281,0;2.1086,-1.169,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;2.6781,1.6877,0;2.5025,.7032,0;3.0825,1.1076,0;-.7402,-1.6627,0;-1.5069,-1.0206,0;-1.4446,-1.725,0;

Duplicates ChEBI33228_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33228_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33228_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33228_s0_p7.sdf

Formula	C₁₀H₁₉N₂O₃
MW	215.27
InChIKey	DETMFRMKYQFSTR-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	36
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.41
logP	0.0318
PSA	88.41
MR	61.4614
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.45729
PM7_Total_Energy_ev	-2742.04004
PM7_Electronic_Energy_ev	-18715.89611
PM7_Dipole_Debye	4.57468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.715
PM7_LUMO_Energy_ev	5.313
PM7_COSMO_Area_square_ang	228.3
PM7_COSMO_Volue_cubic_ang	271.54
PM7_Electron_Affinity_ev	-5.313
PM7_Ionization_Energy_ev	2.715
PM7_Energy_Gap_ev	8.028
PM7_Global_Hardness_ev	4.014
PM7_Global_Softness_ev	0.2491280518186348
PM7_Chemical_Potential_ev	1.299
PM7_Electronigativity_ev	-1.299
PM7_Back_Donation_Energy_ev	-1.0035
PM7_Electrophilicity_ev	0.21018946188340806
OPENEYE_Name	4-azaniumyl-2,2,6,6-tetramethyl-1-oxido-piperidine-4-carboxylate
SMILES	C(=O)(C1(CC(N(C(C1)(C)C)[O-])(C)C)[NH3+])[O-]
Canonical_SMILES	OC(=O)C1([NH3+])CC(C)(C)N(C(C1)(C)C)O
InChI	1/C10H19N2O3/c1-8(2)5-10(11,7(13)14)6-9(3,4)12(8)15/h5-6,11H2,1-4H3,(H,13,14)/q-1/f/h11H
InChI_3D	1S/C10H20N2O3/c1-8(2)5-10(11,7(13)14)6-9(3,4)12(8)15/h15H,5-6,11H2,1-4H3,(H,13,14)/p+1
AuxInfo	1/1/N:7,8,9,10,2,3,1,5,6,4,12,11,14,15,13/E:(1,2,3,4)(5,6)(8,9)(13,14)/F:m/E:m/CRV:15-1/rA:34nCCCCCCCCCCNN+O-OO-HHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s3;s5;s5;s6;s6;s5s6;s4;s11;d1;s1;s2;s2;s3;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;-1.4725,3.1448,0;1.4725,3.1448,0;2.5903,1.1954,0;0,2.0104,0;-1.1236,-1.3417,0;0,3.0104,0;.7807,-2.281,0;2.1086,-1.169,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;2.6781,1.6877,0;2.5025,.7032,0;3.0825,1.1076,0;-.7402,-1.6627,0;-1.5069,-1.0206,0;-1.4446,-1.725,0;
Duplicates	ChEBI33228_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33228_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33228_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33228_s0_p7.sdf