CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180674_s0 (96474)

Formula C₁₁H₂₀IN₂O₂

MW 339.2

InChIKey GPAGDTXIRJKEIC-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 37

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 2

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 1.48

logP 2.2772

PSA 52.57

MR 76.4582

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.2718

PM7_Total_Energy_ev -2805.99845

PM7_Electronic_Energy_ev -19404.68467

PM7_Dipole_Debye 18.84411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.845

PM7_LUMO_Energy_ev 2.339

PM7_COSMO_Area_square_ang 277.46

PM7_COSMO_Volue_cubic_ang 333.41

PM7_Electron_Affinity_ev -2.339

PM7_Ionization_Energy_ev 0.845

PM7_Energy_Gap_ev 3.184

PM7_Global_Hardness_ev 1.592

PM7_Global_Softness_ev 0.628140703517588

PM7_Chemical_Potential_ev 0.747

PM7_Electronigativity_ev -0.747

PM7_Back_Donation_Energy_ev -0.398

PM7_Electrophilicity_ev 0.17525408291457287

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

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

Canonical_SMILES ICC(=O)NC1CC(C)(C)N(C(C1)(C)C)O

InChI 1/C11H20IN2O2/c1-10(2)5-8(13-9(15)7-12)6-11(3,4)14(10)16/h8H,5-7H2,1-4H3,(H,13,15)/q-1/f/h13H

InChI_3D 1S/C11H21IN2O2/c1-10(2)5-8(13-9(15)7-12)6-11(3,4)14(10)16/h8,16H,5-7H2,1-4H3,(H,13,15)

AuxInfo 1/1/N:7,8,9,10,2,3,11,4,1,5,6,16,13,12,15,14/E:(1,2,3,4)(5,6)(10,11)/F:m/E:m/CRV:16-1/rA:36nCCCCCCCCCCCNNO-OIHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3;s5;s5;s6;s6;s1;s5s6;s1s4;s12;d1;s11;s2;s2;s3;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s13;/rC:.7807,-2.281,0;-.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;1.4227,-3.0477,0;0,2.0104,0;1.1236,-1.3417,0;0,3.0104,0;-.2043,-2.4537,0;2.0647,-3.8144,0;-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;1.0394,-3.3687,0;1.806,-2.7267,0;1.6161,-1.2553,0;

Duplicates ChEBI180674_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180674_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180674_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180674_s0.sdf

Formula	C₁₁H₂₀IN₂O₂
MW	339.2
InChIKey	GPAGDTXIRJKEIC-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	37
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	2
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	1.48
logP	2.2772
PSA	52.57
MR	76.4582
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.2718
PM7_Total_Energy_ev	-2805.99845
PM7_Electronic_Energy_ev	-19404.68467
PM7_Dipole_Debye	18.84411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.845
PM7_LUMO_Energy_ev	2.339
PM7_COSMO_Area_square_ang	277.46
PM7_COSMO_Volue_cubic_ang	333.41
PM7_Electron_Affinity_ev	-2.339
PM7_Ionization_Energy_ev	0.845
PM7_Energy_Gap_ev	3.184
PM7_Global_Hardness_ev	1.592
PM7_Global_Softness_ev	0.628140703517588
PM7_Chemical_Potential_ev	0.747
PM7_Electronigativity_ev	-0.747
PM7_Back_Donation_Energy_ev	-0.398
PM7_Electrophilicity_ev	0.17525408291457287
OPENEYE_Name	2-iodo-~{N}-(2,2,6,6-tetramethyl-1-oxido-4-piperidyl)acetamide
SMILES	C(=O)(CI)NC1CC(N(C(C1)(C)C)[O-])(C)C
Canonical_SMILES	ICC(=O)NC1CC(C)(C)N(C(C1)(C)C)O
InChI	1/C11H20IN2O2/c1-10(2)5-8(13-9(15)7-12)6-11(3,4)14(10)16/h8H,5-7H2,1-4H3,(H,13,15)/q-1/f/h13H
InChI_3D	1S/C11H21IN2O2/c1-10(2)5-8(13-9(15)7-12)6-11(3,4)14(10)16/h8,16H,5-7H2,1-4H3,(H,13,15)
AuxInfo	1/1/N:7,8,9,10,2,3,11,4,1,5,6,16,13,12,15,14/E:(1,2,3,4)(5,6)(10,11)/F:m/E:m/CRV:16-1/rA:36nCCCCCCCCCCCNNO-OIHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3;s5;s5;s6;s6;s1;s5s6;s1s4;s12;d1;s11;s2;s2;s3;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s13;/rC:.7807,-2.281,0;-.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;1.4227,-3.0477,0;0,2.0104,0;1.1236,-1.3417,0;0,3.0104,0;-.2043,-2.4537,0;2.0647,-3.8144,0;-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;1.0394,-3.3687,0;1.806,-2.7267,0;1.6161,-1.2553,0;
Duplicates	ChEBI180674_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180674_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180674_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180674_s0.sdf