CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187886_s0 (102270)

Formula C₉H₁₆NO₃

MW 186.23

InChIKey YYQRDQMYBZUAMT-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 30

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.75

logP 1.2772

PSA 60.77

MR 52.6513

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.65852

PM7_Total_Energy_ev -2392.11799

PM7_Electronic_Energy_ev -14564.1578

PM7_Dipole_Debye 8.98102

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.868

PM7_LUMO_Energy_ev 3.899

PM7_COSMO_Area_square_ang 211.19

PM7_COSMO_Volue_cubic_ang 242.18

PM7_Electron_Affinity_ev -3.899

PM7_Ionization_Energy_ev 0.868

PM7_Energy_Gap_ev 4.767

PM7_Global_Hardness_ev 2.3835

PM7_Global_Softness_ev 0.4195510803440319

PM7_Chemical_Potential_ev 1.5155

PM7_Electronigativity_ev -1.5155

PM7_Back_Donation_Energy_ev -0.595875

PM7_Electrophilicity_ev 0.48179992657856097

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

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

Canonical_SMILES OC(=O)[C@H]1CC(N(C1(C)C)O)(C)C

InChI 1/C9H16NO3/c1-8(2)5-6(7(11)12)9(3,4)10(8)13/h6H,5H2,1-4H3,(H,11,12)/q-1/f/h11H

InChI_3D 1S/C9H17NO3/c1-8(2)5-6(7(11)12)9(3,4)10(8)13/h6,13H,5H2,1-4H3,(H,11,12)/t6-/m1/s1

AuxInfo 1/1/N:6,7,8,9,2,3,1,4,5,10,12,13,11/E:(1,2)(3,4)(11,12)/F:6,7,8,9,2,3,1,4,5,10,13,12,11/E:(1,2)(3,4)/CRV:13-1/rA:29cCCCCCCCCCNO-OOHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s4;s5;s5;s4s5;s10;d1;s1;s2;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s13;/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;.4993,2.5426,0;1.6257,-2.3287,0;-.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;-.1494,-2.6435,0;

Duplicates ChEBI187886_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187886_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187886_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187886_s0.sdf

Formula	C₉H₁₆NO₃
MW	186.23
InChIKey	YYQRDQMYBZUAMT-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	30
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.75
logP	1.2772
PSA	60.77
MR	52.6513
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.65852
PM7_Total_Energy_ev	-2392.11799
PM7_Electronic_Energy_ev	-14564.1578
PM7_Dipole_Debye	8.98102
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.868
PM7_LUMO_Energy_ev	3.899
PM7_COSMO_Area_square_ang	211.19
PM7_COSMO_Volue_cubic_ang	242.18
PM7_Electron_Affinity_ev	-3.899
PM7_Ionization_Energy_ev	0.868
PM7_Energy_Gap_ev	4.767
PM7_Global_Hardness_ev	2.3835
PM7_Global_Softness_ev	0.4195510803440319
PM7_Chemical_Potential_ev	1.5155
PM7_Electronigativity_ev	-1.5155
PM7_Back_Donation_Energy_ev	-0.595875
PM7_Electrophilicity_ev	0.48179992657856097
OPENEYE_Name	(3~{S})-2,2,5,5-tetramethyl-1-oxido-pyrrolidine-3-carboxylic acid
SMILES	C(=O)(C1CC(N(C1(C)C)[O-])(C)C)O
Canonical_SMILES	OC(=O)[C@H]1CC(N(C1(C)C)O)(C)C
InChI	1/C9H16NO3/c1-8(2)5-6(7(11)12)9(3,4)10(8)13/h6H,5H2,1-4H3,(H,11,12)/q-1/f/h11H
InChI_3D	1S/C9H17NO3/c1-8(2)5-6(7(11)12)9(3,4)10(8)13/h6,13H,5H2,1-4H3,(H,11,12)/t6-/m1/s1
AuxInfo	1/1/N:6,7,8,9,2,3,1,4,5,10,12,13,11/E:(1,2)(3,4)(11,12)/F:6,7,8,9,2,3,1,4,5,10,13,12,11/E:(1,2)(3,4)/CRV:13-1/rA:29cCCCCCCCCCNO-OOHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s4;s5;s5;s4s5;s10;d1;s1;s2;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s13;/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;.4993,2.5426,0;1.6257,-2.3287,0;-.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;-.1494,-2.6435,0;
Duplicates	ChEBI187886_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187886_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187886_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187886_s0.sdf