CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189257 (103507)

Formula C₁₀H₁₅NO₅

MW 229.23

InChIKey CKYGSXRXTIKGAJ-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.54

logP 0.5874

PSA 83.91

MR 58.5648

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -222.37273

PM7_Total_Energy_ev -3094.51093

PM7_Electronic_Energy_ev -19156.65284

PM7_Dipole_Debye 3.19471

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.973

PM7_LUMO_Energy_ev 0.049

PM7_COSMO_Area_square_ang 242.04

PM7_COSMO_Volue_cubic_ang 270.37

PM7_Electron_Affinity_ev -0.049

PM7_Ionization_Energy_ev 9.973

PM7_Energy_Gap_ev 10.022

PM7_Global_Hardness_ev 5.011

PM7_Global_Softness_ev 0.19956096587507482

PM7_Chemical_Potential_ev -4.962

PM7_Electronigativity_ev 4.962

PM7_Back_Donation_Energy_ev -1.25275

PM7_Electrophilicity_ev 2.456739572939533

OPENEYE_Name (2~{S})-1-~{tert}-butoxycarbonyl-4-oxo-pyrrolidine-2-carboxylic acid

SMILES C1(=O)CC(N(C1)C(=O)OC(C)(C)C)C(=O)O

Canonical_SMILES O=C1CN([C@@H](C1)C(=O)O)C(=O)OC(C)(C)C

InChI 1/C10H15NO5/c1-10(2,3)16-9(15)11-5-6(12)4-7(11)8(13)14/h7H,4-5H2,1-3H3,(H,13,14)/f/h13H

InChI_3D 1S/C10H15NO5/c1-10(2,3)16-9(15)11-5-6(12)4-7(11)8(13)14/h7H,4-5H2,1-3H3,(H,13,14)/t7-/m0/s1

AuxInfo 1/1/N:7,8,9,4,5,1,6,2,3,10,11,12,13,15,14,16/E:(1,2,3)(13,14)/F:7,8,9,4,5,1,6,2,3,10,11,12,15,13,14,16/E:(1,2,3)/rA:31cCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;;;;s7s8s9;s3s5s6;d1;d2;d3;s2;s3s10;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s15;/rC:;2.9108,.2372,0;.4993,2.5426,0;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.3615,5.0439,0;.363,4.0424,0;2.363,4.0454,0;1.363,4.0439,0;.5008,1.5426,0;-.5888,-.8082,0;3.7208,.8236,0;-.3675,3.0413,0;3.0136,-.7575,0;1.3645,3.0439,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.8615,5.0447,0;.8615,5.0432,0;1.3607,5.5439,0;.3622,4.5424,0;.3638,3.5424,0;-.137,4.0416,0;2.3638,3.5455,0;2.3622,4.5454,0;2.863,4.0462,0;3.47,-.9616,0;

Duplicates ChEBI189257

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189257.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189257.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189257.sdf

Formula	C₁₀H₁₅NO₅
MW	229.23
InChIKey	CKYGSXRXTIKGAJ-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.54
logP	0.5874
PSA	83.91
MR	58.5648
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-222.37273
PM7_Total_Energy_ev	-3094.51093
PM7_Electronic_Energy_ev	-19156.65284
PM7_Dipole_Debye	3.19471
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.973
PM7_LUMO_Energy_ev	0.049
PM7_COSMO_Area_square_ang	242.04
PM7_COSMO_Volue_cubic_ang	270.37
PM7_Electron_Affinity_ev	-0.049
PM7_Ionization_Energy_ev	9.973
PM7_Energy_Gap_ev	10.022
PM7_Global_Hardness_ev	5.011
PM7_Global_Softness_ev	0.19956096587507482
PM7_Chemical_Potential_ev	-4.962
PM7_Electronigativity_ev	4.962
PM7_Back_Donation_Energy_ev	-1.25275
PM7_Electrophilicity_ev	2.456739572939533
OPENEYE_Name	(2~{S})-1-~{tert}-butoxycarbonyl-4-oxo-pyrrolidine-2-carboxylic acid
SMILES	C1(=O)CC(N(C1)C(=O)OC(C)(C)C)C(=O)O
Canonical_SMILES	O=C1CN([C@@H](C1)C(=O)O)C(=O)OC(C)(C)C
InChI	1/C10H15NO5/c1-10(2,3)16-9(15)11-5-6(12)4-7(11)8(13)14/h7H,4-5H2,1-3H3,(H,13,14)/f/h13H
InChI_3D	1S/C10H15NO5/c1-10(2,3)16-9(15)11-5-6(12)4-7(11)8(13)14/h7H,4-5H2,1-3H3,(H,13,14)/t7-/m0/s1
AuxInfo	1/1/N:7,8,9,4,5,1,6,2,3,10,11,12,13,15,14,16/E:(1,2,3)(13,14)/F:7,8,9,4,5,1,6,2,3,10,11,12,15,13,14,16/E:(1,2,3)/rA:31cCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;;;;s7s8s9;s3s5s6;d1;d2;d3;s2;s3s10;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s15;/rC:;2.9108,.2372,0;.4993,2.5426,0;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.3615,5.0439,0;.363,4.0424,0;2.363,4.0454,0;1.363,4.0439,0;.5008,1.5426,0;-.5888,-.8082,0;3.7208,.8236,0;-.3675,3.0413,0;3.0136,-.7575,0;1.3645,3.0439,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.8615,5.0447,0;.8615,5.0432,0;1.3607,5.5439,0;.3622,4.5424,0;.3638,3.5424,0;-.137,4.0416,0;2.3638,3.5455,0;2.3622,4.5454,0;2.863,4.0462,0;3.47,-.9616,0;
Duplicates	ChEBI189257
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189257.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189257.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189257.sdf