CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180671_s0 (96470)

Formula C₁₀H₁₈NO₃

MW 200.26

InChIKey NGUJNHVYBJXFJR-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 33

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.18

logP 1.6673

PSA 60.77

MR 57.4583

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.03687

PM7_Total_Energy_ev -2541.80785

PM7_Electronic_Energy_ev -16370.56571

PM7_Dipole_Debye 10.73802

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.754

PM7_LUMO_Energy_ev 3.678

PM7_COSMO_Area_square_ang 223.15

PM7_COSMO_Volue_cubic_ang 260.24

PM7_Electron_Affinity_ev -3.678

PM7_Ionization_Energy_ev 0.754

PM7_Energy_Gap_ev 4.432

PM7_Global_Hardness_ev 2.216

PM7_Global_Softness_ev 0.45126353790613716

PM7_Chemical_Potential_ev 1.462

PM7_Electronigativity_ev -1.462

PM7_Back_Donation_Energy_ev -0.554

PM7_Electrophilicity_ev 0.48227527075812276

OPENEYE_Name 2,2,6,6-tetramethyl-1-oxido-piperidine-4-carboxylic acid

SMILES C(=O)(C1CC(N(C(C1)(C)C)[O-])(C)C)O

Canonical_SMILES OC(=O)C1CC(C)(C)N(C(C1)(C)C)O

InChI 1/C10H18NO3/c1-9(2)5-7(8(12)13)6-10(3,4)11(9)14/h7H,5-6H2,1-4H3,(H,12,13)/q-1/f/h12H

InChI_3D 1S/C10H19NO3/c1-9(2)5-7(8(12)13)6-10(3,4)11(9)14/h7,14H,5-6H2,1-4H3,(H,12,13)

AuxInfo 1/1/N:7,8,9,10,2,3,4,1,5,6,11,13,14,12/E:(1,2,3,4)(5,6)(9,10)(12,13)/F:7,8,9,10,2,3,4,1,5,6,11,14,13,12/E:(1,2,3,4)(5,6)(9,10)/CRV:14-1/rA:32nCCCCCCCCCCNO-OOHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s3;s5;s5;s6;s6;s5s6;s11;d1;s1;s2;s2;s3;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s14;/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;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;-.321,-.3833,0;-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;2.4296,-1.5523,0;

Duplicates ChEBI180671_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180671_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180671_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180671_s0.sdf

Formula	C₁₀H₁₈NO₃
MW	200.26
InChIKey	NGUJNHVYBJXFJR-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	33
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.18
logP	1.6673
PSA	60.77
MR	57.4583
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.03687
PM7_Total_Energy_ev	-2541.80785
PM7_Electronic_Energy_ev	-16370.56571
PM7_Dipole_Debye	10.73802
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.754
PM7_LUMO_Energy_ev	3.678
PM7_COSMO_Area_square_ang	223.15
PM7_COSMO_Volue_cubic_ang	260.24
PM7_Electron_Affinity_ev	-3.678
PM7_Ionization_Energy_ev	0.754
PM7_Energy_Gap_ev	4.432
PM7_Global_Hardness_ev	2.216
PM7_Global_Softness_ev	0.45126353790613716
PM7_Chemical_Potential_ev	1.462
PM7_Electronigativity_ev	-1.462
PM7_Back_Donation_Energy_ev	-0.554
PM7_Electrophilicity_ev	0.48227527075812276
OPENEYE_Name	2,2,6,6-tetramethyl-1-oxido-piperidine-4-carboxylic acid
SMILES	C(=O)(C1CC(N(C(C1)(C)C)[O-])(C)C)O
Canonical_SMILES	OC(=O)C1CC(C)(C)N(C(C1)(C)C)O
InChI	1/C10H18NO3/c1-9(2)5-7(8(12)13)6-10(3,4)11(9)14/h7H,5-6H2,1-4H3,(H,12,13)/q-1/f/h12H
InChI_3D	1S/C10H19NO3/c1-9(2)5-7(8(12)13)6-10(3,4)11(9)14/h7,14H,5-6H2,1-4H3,(H,12,13)
AuxInfo	1/1/N:7,8,9,10,2,3,4,1,5,6,11,13,14,12/E:(1,2,3,4)(5,6)(9,10)(12,13)/F:7,8,9,10,2,3,4,1,5,6,11,14,13,12/E:(1,2,3,4)(5,6)(9,10)/CRV:14-1/rA:32nCCCCCCCCCCNO-OOHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s3;s5;s5;s6;s6;s5s6;s11;d1;s1;s2;s2;s3;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s14;/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;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;-.321,-.3833,0;-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;2.4296,-1.5523,0;
Duplicates	ChEBI180671_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180671_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180671_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180671_s0.sdf