CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187889_s0 (102274)

Formula C₉H₁₇N₂O₂

MW 185.25

InChIKey FXQOSTJDMRJODT-GIMVELNWNA-N

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 31

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.57

logP 1.3782

PSA 66.56

MR 53.7869

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.51456

PM7_Total_Energy_ev -2296.5855

PM7_Electronic_Energy_ev -14443.09317

PM7_Dipole_Debye 8.93432

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.827

PM7_LUMO_Energy_ev 4.45

PM7_COSMO_Area_square_ang 213.77

PM7_COSMO_Volue_cubic_ang 246.13

PM7_Electron_Affinity_ev -4.45

PM7_Ionization_Energy_ev 0.827

PM7_Energy_Gap_ev 5.277

PM7_Global_Hardness_ev 2.6385

PM7_Global_Softness_ev 0.37900322152738297

PM7_Chemical_Potential_ev 1.8115

PM7_Electronigativity_ev -1.8115

PM7_Back_Donation_Energy_ev -0.659625

PM7_Electrophilicity_ev 0.6218556471480008

OPENEYE_Name (3~{S})-2,2,5,5-tetramethyl-1-oxido-pyrrolidine-3-carboxamide

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

Canonical_SMILES ON1C(C)(C)C[C@@H](C1(C)C)C(=O)N

InChI 1/C9H17N2O2/c1-8(2)5-6(7(10)12)9(3,4)11(8)13/h6H,5H2,1-4H3,(H2,10,12)/q-1/f/h10H2

InChI_3D 1S/C9H18N2O2/c1-8(2)5-6(7(10)12)9(3,4)11(8)13/h6,13H,5H2,1-4H3,(H2,10,12)/t6-/m1/s1

AuxInfo 1/1/N:6,7,8,9,2,3,1,4,5,11,10,13,12/E:(1,2)(3,4)/F:m/E:m/CRV:13-1/rA:30cCCCCCCCCCNNO-OHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s4;s5;s5;s4s5;s1;s10;d1;s2;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;/rC:.8172,-1.7403,0;;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;1.6257,-2.3287,0;.4993,2.5426,0;-.0967,-2.1463,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;-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;1.5731,-2.8259,0;2.0827,-2.1257,0;

Duplicates ChEBI187889_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187889_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187889_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187889_s0.sdf

Formula	C₉H₁₇N₂O₂
MW	185.25
InChIKey	FXQOSTJDMRJODT-GIMVELNWNA-N
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	31
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.57
logP	1.3782
PSA	66.56
MR	53.7869
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.51456
PM7_Total_Energy_ev	-2296.5855
PM7_Electronic_Energy_ev	-14443.09317
PM7_Dipole_Debye	8.93432
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.827
PM7_LUMO_Energy_ev	4.45
PM7_COSMO_Area_square_ang	213.77
PM7_COSMO_Volue_cubic_ang	246.13
PM7_Electron_Affinity_ev	-4.45
PM7_Ionization_Energy_ev	0.827
PM7_Energy_Gap_ev	5.277
PM7_Global_Hardness_ev	2.6385
PM7_Global_Softness_ev	0.37900322152738297
PM7_Chemical_Potential_ev	1.8115
PM7_Electronigativity_ev	-1.8115
PM7_Back_Donation_Energy_ev	-0.659625
PM7_Electrophilicity_ev	0.6218556471480008
OPENEYE_Name	(3~{S})-2,2,5,5-tetramethyl-1-oxido-pyrrolidine-3-carboxamide
SMILES	C(=O)(C1CC(N(C1(C)C)[O-])(C)C)N
Canonical_SMILES	ON1C(C)(C)C[C@@H](C1(C)C)C(=O)N
InChI	1/C9H17N2O2/c1-8(2)5-6(7(10)12)9(3,4)11(8)13/h6H,5H2,1-4H3,(H2,10,12)/q-1/f/h10H2
InChI_3D	1S/C9H18N2O2/c1-8(2)5-6(7(10)12)9(3,4)11(8)13/h6,13H,5H2,1-4H3,(H2,10,12)/t6-/m1/s1
AuxInfo	1/1/N:6,7,8,9,2,3,1,4,5,11,10,13,12/E:(1,2)(3,4)/F:m/E:m/CRV:13-1/rA:30cCCCCCCCCCNNO-OHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s4;s5;s5;s4s5;s1;s10;d1;s2;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;/rC:.8172,-1.7403,0;;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;1.6257,-2.3287,0;.4993,2.5426,0;-.0967,-2.1463,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;-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;1.5731,-2.8259,0;2.0827,-2.1257,0;
Duplicates	ChEBI187889_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187889_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187889_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187889_s0.sdf