CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180673_s0 (96473)

Formula C₁₁H₂₁N₂O₂

MW 213.3

InChIKey QGIQGAFFQCOMQW-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 37

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.61

logP 1.8621

PSA 52.57

MR 63.4952

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.7639

PM7_Total_Energy_ev -2596.26772

PM7_Electronic_Energy_ev -17833.12274

PM7_Dipole_Debye 11.15576

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.792

PM7_LUMO_Energy_ev 3.946

PM7_COSMO_Area_square_ang 250.86

PM7_COSMO_Volue_cubic_ang 288.85

PM7_Electron_Affinity_ev -3.946

PM7_Ionization_Energy_ev 0.792

PM7_Energy_Gap_ev 4.738

PM7_Global_Hardness_ev 2.369

PM7_Global_Softness_ev 0.42211903756859437

PM7_Chemical_Potential_ev 1.577

PM7_Electronigativity_ev -1.577

PM7_Back_Donation_Energy_ev -0.59225

PM7_Electrophilicity_ev 0.5248900379907134

OPENEYE_Name ~{N}-(2,2,6,6-tetramethyl-1-oxido-4-piperidyl)acetamide

SMILES C(=O)(C)NC1CC(N(C(C1)(C)C)[O-])(C)C

Canonical_SMILES ON1C(C)(C)CC(CC1(C)C)NC(=O)C

InChI 1/C11H21N2O2/c1-8(14)12-9-6-10(2,3)13(15)11(4,5)7-9/h9H,6-7H2,1-5H3,(H,12,14)/q-1/f/h12H

InChI_3D 1S/C11H22N2O2/c1-8(14)12-9-6-10(2,3)13(15)11(4,5)7-9/h9,15H,6-7H2,1-5H3,(H,12,14)

AuxInfo 1/1/N:7,8,9,10,11,2,3,1,4,5,6,13,12,15,14/E:(2,3,4,5)(6,7)(10,11)/F:m/E:m/CRV:15-1/rA:36nCCCCCCCCCCCNNO-OHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3;s1;s5;s5;s6;s6;s5s6;s1s4;s12;d1;s2;s2;s3;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;/rC:.2991,-1.706,0;-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.9412,-2.4727,0;-2.5903,1.1954,0;-1.4725,3.1448,0;1.4725,3.1448,0;2.5903,1.1954,0;0,2.0104,0;.642,-.7667,0;0,3.0104,0;-.6859,-1.8787,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;1.3245,-2.1517,0;.5578,-2.7937,0;1.2622,-2.856,0;-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;1.1345,-.6803,0;

Duplicates ChEBI180673_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180673_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180673_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180673_s0.sdf

Formula	C₁₁H₂₁N₂O₂
MW	213.3
InChIKey	QGIQGAFFQCOMQW-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	37
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.61
logP	1.8621
PSA	52.57
MR	63.4952
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.7639
PM7_Total_Energy_ev	-2596.26772
PM7_Electronic_Energy_ev	-17833.12274
PM7_Dipole_Debye	11.15576
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.792
PM7_LUMO_Energy_ev	3.946
PM7_COSMO_Area_square_ang	250.86
PM7_COSMO_Volue_cubic_ang	288.85
PM7_Electron_Affinity_ev	-3.946
PM7_Ionization_Energy_ev	0.792
PM7_Energy_Gap_ev	4.738
PM7_Global_Hardness_ev	2.369
PM7_Global_Softness_ev	0.42211903756859437
PM7_Chemical_Potential_ev	1.577
PM7_Electronigativity_ev	-1.577
PM7_Back_Donation_Energy_ev	-0.59225
PM7_Electrophilicity_ev	0.5248900379907134
OPENEYE_Name	~{N}-(2,2,6,6-tetramethyl-1-oxido-4-piperidyl)acetamide
SMILES	C(=O)(C)NC1CC(N(C(C1)(C)C)[O-])(C)C
Canonical_SMILES	ON1C(C)(C)CC(CC1(C)C)NC(=O)C
InChI	1/C11H21N2O2/c1-8(14)12-9-6-10(2,3)13(15)11(4,5)7-9/h9H,6-7H2,1-5H3,(H,12,14)/q-1/f/h12H
InChI_3D	1S/C11H22N2O2/c1-8(14)12-9-6-10(2,3)13(15)11(4,5)7-9/h9,15H,6-7H2,1-5H3,(H,12,14)
AuxInfo	1/1/N:7,8,9,10,11,2,3,1,4,5,6,13,12,15,14/E:(2,3,4,5)(6,7)(10,11)/F:m/E:m/CRV:15-1/rA:36nCCCCCCCCCCCNNO-OHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3;s1;s5;s5;s6;s6;s5s6;s1s4;s12;d1;s2;s2;s3;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;/rC:.2991,-1.706,0;-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.9412,-2.4727,0;-2.5903,1.1954,0;-1.4725,3.1448,0;1.4725,3.1448,0;2.5903,1.1954,0;0,2.0104,0;.642,-.7667,0;0,3.0104,0;-.6859,-1.8787,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;1.3245,-2.1517,0;.5578,-2.7937,0;1.2622,-2.856,0;-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;1.1345,-.6803,0;
Duplicates	ChEBI180673_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180673_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180673_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180673_s0.sdf