CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187884_s0 (102268)

Formula C₈H₁₆NO

MW 142.22

InChIKey LKZHOJMVUZMAAF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 27

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.23

logP 1.9665

PSA 23.47

MR 46.0725

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.10772

PM7_Total_Energy_ev -1678.08386

PM7_Electronic_Energy_ev -9826.11653

PM7_Dipole_Debye 7.81721

PM7_Point_Group C2

PM7_HOMO_Energy_ev -0.459

PM7_LUMO_Energy_ev 7.51

PM7_COSMO_Area_square_ang 185.08

PM7_COSMO_Volue_cubic_ang 204.82

PM7_Electron_Affinity_ev -7.51

PM7_Ionization_Energy_ev 0.459

PM7_Energy_Gap_ev 7.969

PM7_Global_Hardness_ev 3.9845

PM7_Global_Softness_ev 0.25097251850922325

PM7_Chemical_Potential_ev 3.5255

PM7_Electronigativity_ev -3.5255

PM7_Back_Donation_Energy_ev -0.996125

PM7_Electrophilicity_ev 1.559687570586021

OPENEYE_Name 2,2,5,5-tetramethyl-1-oxido-pyrrolidine

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

Canonical_SMILES ON1C(C)(C)CCC1(C)C

InChI 1/C8H16NO/c1-7(2)5-6-8(3,4)9(7)10/h5-6H2,1-4H3/q-1

InChI_3D 1S/C8H17NO/c1-7(2)5-6-8(3,4)9(7)10/h10H,5-6H2,1-4H3

AuxInfo 1/0/N:5,6,7,8,1,2,3,4,9,10/E:(1,2,3,4)(5,6)(7,8)/CRV:10-1/rA:26nCCCCCCCCNO-HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s3;s4;s4;s3s4;s9;s1;s1;s2;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.9056,.241,0;-.8077,1.8171,0;1.8142,1.8173,0;2.9108,.2372,0;.5008,1.5426,0;.4993,2.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-1.7025,-.2159,0;-2.1087,.6979,0;-2.3625,.0379,0;-1.2404,1.5665,0;-.3751,2.0677,0;-1.0583,2.2498,0;1.3815,2.0678,0;2.247,1.5668,0;2.0647,2.25,0;3.1149,.6937,0;2.7066,-.2192,0;3.3672,.0331,0;

Duplicates ChEBI187884_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187884_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187884_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187884_s0.sdf

Formula	C₈H₁₆NO
MW	142.22
InChIKey	LKZHOJMVUZMAAF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	27
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.23
logP	1.9665
PSA	23.47
MR	46.0725
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.10772
PM7_Total_Energy_ev	-1678.08386
PM7_Electronic_Energy_ev	-9826.11653
PM7_Dipole_Debye	7.81721
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-0.459
PM7_LUMO_Energy_ev	7.51
PM7_COSMO_Area_square_ang	185.08
PM7_COSMO_Volue_cubic_ang	204.82
PM7_Electron_Affinity_ev	-7.51
PM7_Ionization_Energy_ev	0.459
PM7_Energy_Gap_ev	7.969
PM7_Global_Hardness_ev	3.9845
PM7_Global_Softness_ev	0.25097251850922325
PM7_Chemical_Potential_ev	3.5255
PM7_Electronigativity_ev	-3.5255
PM7_Back_Donation_Energy_ev	-0.996125
PM7_Electrophilicity_ev	1.559687570586021
OPENEYE_Name	2,2,5,5-tetramethyl-1-oxido-pyrrolidine
SMILES	C1CC(N(C1(C)C)[O-])(C)C
Canonical_SMILES	ON1C(C)(C)CCC1(C)C
InChI	1/C8H16NO/c1-7(2)5-6-8(3,4)9(7)10/h5-6H2,1-4H3/q-1
InChI_3D	1S/C8H17NO/c1-7(2)5-6-8(3,4)9(7)10/h10H,5-6H2,1-4H3
AuxInfo	1/0/N:5,6,7,8,1,2,3,4,9,10/E:(1,2,3,4)(5,6)(7,8)/CRV:10-1/rA:26nCCCCCCCCNO-HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s3;s4;s4;s3s4;s9;s1;s1;s2;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.9056,.241,0;-.8077,1.8171,0;1.8142,1.8173,0;2.9108,.2372,0;.5008,1.5426,0;.4993,2.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-1.7025,-.2159,0;-2.1087,.6979,0;-2.3625,.0379,0;-1.2404,1.5665,0;-.3751,2.0677,0;-1.0583,2.2498,0;1.3815,2.0678,0;2.247,1.5668,0;2.0647,2.25,0;3.1149,.6937,0;2.7066,-.2192,0;3.3672,.0331,0;
Duplicates	ChEBI187884_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187884_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187884_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187884_s0.sdf