CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180672_s0_p7 (96472)

Formula C₉H₂₀N₂O

MW 172.27

InChIKey RJXZKBIIOCNSSQ-KVCLEFJINA-O

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.48

logP 0.577

PSA 51.11

MR 54.8446

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.62038

PM7_Total_Energy_ev -2037.62556

PM7_Electronic_Energy_ev -13459.78582

PM7_Dipole_Debye 18.67059

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.061

PM7_LUMO_Energy_ev -0.253

PM7_COSMO_Area_square_ang 211.25

PM7_COSMO_Volue_cubic_ang 241.74

PM7_Electron_Affinity_ev 0.253

PM7_Ionization_Energy_ev 4.061

PM7_Energy_Gap_ev 3.808

PM7_Global_Hardness_ev 1.904

PM7_Global_Softness_ev 0.5252100840336135

PM7_Chemical_Potential_ev -2.157

PM7_Electronigativity_ev 2.157

PM7_Back_Donation_Energy_ev -0.476

PM7_Electrophilicity_ev 1.2218090861344537

OPENEYE_Name (2,2,6,6-tetramethyl-1-oxido-4-piperidyl)ammonium

SMILES C1C(CC(N(C1(C)C)[O-])(C)C)[NH3+]

Canonical_SMILES [NH3+]C1CC(C)(C)N(C(C1)(C)C)O

InChI 1/C9H19N2O/c1-8(2)5-7(10)6-9(3,4)11(8)12/h7H,5-6,10H2,1-4H3/q-1/p+1/fC9H20N2O/h10H/q

InChI_3D 1S/C9H20N2O/c1-8(2)5-7(10)6-9(3,4)11(8)12/h7,12H,5-6,10H2,1-4H3/p+1

AuxInfo 1/1/N:6,7,8,9,1,2,3,4,5,11,10,12/E:(1,2,3,4)(5,6)(8,9)/F:m/E:m/CRV:12-1/rA:32nCCCCCCCCCNN+O-HHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4;s4;s5;s5;s4s5;s3;s10;s1;s1;s2;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;/rC:-.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;-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;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;

Duplicates ChEBI180672_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180672_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180672_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180672_s0_p7.sdf

Formula	C₉H₂₀N₂O
MW	172.27
InChIKey	RJXZKBIIOCNSSQ-KVCLEFJINA-O
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.48
logP	0.577
PSA	51.11
MR	54.8446
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.62038
PM7_Total_Energy_ev	-2037.62556
PM7_Electronic_Energy_ev	-13459.78582
PM7_Dipole_Debye	18.67059
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.061
PM7_LUMO_Energy_ev	-0.253
PM7_COSMO_Area_square_ang	211.25
PM7_COSMO_Volue_cubic_ang	241.74
PM7_Electron_Affinity_ev	0.253
PM7_Ionization_Energy_ev	4.061
PM7_Energy_Gap_ev	3.808
PM7_Global_Hardness_ev	1.904
PM7_Global_Softness_ev	0.5252100840336135
PM7_Chemical_Potential_ev	-2.157
PM7_Electronigativity_ev	2.157
PM7_Back_Donation_Energy_ev	-0.476
PM7_Electrophilicity_ev	1.2218090861344537
OPENEYE_Name	(2,2,6,6-tetramethyl-1-oxido-4-piperidyl)ammonium
SMILES	C1C(CC(N(C1(C)C)[O-])(C)C)[NH3+]
Canonical_SMILES	[NH3+]C1CC(C)(C)N(C(C1)(C)C)O
InChI	1/C9H19N2O/c1-8(2)5-7(10)6-9(3,4)11(8)12/h7H,5-6,10H2,1-4H3/q-1/p+1/fC9H20N2O/h10H/q
InChI_3D	1S/C9H20N2O/c1-8(2)5-7(10)6-9(3,4)11(8)12/h7,12H,5-6,10H2,1-4H3/p+1
AuxInfo	1/1/N:6,7,8,9,1,2,3,4,5,11,10,12/E:(1,2,3,4)(5,6)(8,9)/F:m/E:m/CRV:12-1/rA:32nCCCCCCCCCNN+O-HHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4;s4;s5;s5;s4s5;s3;s10;s1;s1;s2;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;/rC:-.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;-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;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;
Duplicates	ChEBI180672_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180672_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180672_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180672_s0_p7.sdf