CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177673_p0 (93932)

Formula C₁₁H₂₀N₂O₄

MW 244.29

InChIKey IQJNNRJVMZAVJZ-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.03

logP 0.1356

PSA 112.65

MR 65.1747

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.20422

PM7_Total_Energy_ev -3175.24496

PM7_Electronic_Energy_ev -21487.33577

PM7_Dipole_Debye 4.67569

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.062

PM7_LUMO_Energy_ev 0.156

PM7_COSMO_Area_square_ang 261.05

PM7_COSMO_Volue_cubic_ang 304.8

PM7_Electron_Affinity_ev -0.156

PM7_Ionization_Energy_ev 9.062

PM7_Energy_Gap_ev 9.218

PM7_Global_Hardness_ev 4.609

PM7_Global_Softness_ev 0.21696680407897592

PM7_Chemical_Potential_ev -4.453

PM7_Electronigativity_ev 4.453

PM7_Back_Donation_Energy_ev -1.15225

PM7_Electrophilicity_ev 2.151140052072033

OPENEYE_Name (2~{S})-2-amino-5-[(2~{S},4~{R})-4-hydroxypyrrolidin-2-yl]-4,4-dimethyl-5-oxo-pentanoic acid

SMILES C(=O)(C1CC(CN1)O)C(C)(C)CC(C(=O)O)N

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

InChI 1/C11H20N2O4/c1-11(2,4-7(12)10(16)17)9(15)8-3-6(14)5-13-8/h6-8,13-14H,3-5,12H2,1-2H3,(H,16,17)/f/h16H

InChI_3D 1S/C11H20N2O4/c1-11(2,4-7(12)10(16)17)9(15)8-3-6(14)5-13-8/h6-8,13-14H,3-5,12H2,1-2H3,(H,16,17)/t6-,7+,8+/m1/s1

AuxInfo 1/1/N:7,8,3,9,4,6,10,5,1,2,11,13,12,17,14,15,16/E:(1,2)(16,17)/F:7,8,3,9,4,6,10,5,1,2,11,13,12,17,14,16,15/E:(1,2)/rA:37cCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s3s4;;;;s2s9;s1s7s8s9;s4s5;s10;d1;d2;s2;s6;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s12;s13;s13;s16;s17;/rC:-1.9056,.241,0;-5.1403,2.5941,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-2.126,1.6379,0;-3.3026,.0206,0;-3.523,1.4175,0;-4.3316,2.0058,0;-2.7143,.8292,0;.5008,1.5426,0;-4.9199,1.1971,0;-2.0108,-.7535,0;-6.0541,2.1879,0;-5.0352,3.5885,0;2.7127,-.3666,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;-1.7217,1.3438,0;-2.5304,1.932,0;-1.8319,2.0422,0;-3.7069,.3147,0;-2.8982,-.2736,0;-3.5967,-.3838,0;-3.8171,1.0132,0;-3.2288,1.8218,0;-4.0375,2.4101,0;.5,2.0426,0;-5.4171,1.2497,0;-4.7168,.7402,0;-5.4395,3.8826,0;2.8664,-.8424,0;

Duplicates ChEBI177673_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177673_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177673_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177673_p0.sdf

Formula	C₁₁H₂₀N₂O₄
MW	244.29
InChIKey	IQJNNRJVMZAVJZ-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.03
logP	0.1356
PSA	112.65
MR	65.1747
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.20422
PM7_Total_Energy_ev	-3175.24496
PM7_Electronic_Energy_ev	-21487.33577
PM7_Dipole_Debye	4.67569
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.062
PM7_LUMO_Energy_ev	0.156
PM7_COSMO_Area_square_ang	261.05
PM7_COSMO_Volue_cubic_ang	304.8
PM7_Electron_Affinity_ev	-0.156
PM7_Ionization_Energy_ev	9.062
PM7_Energy_Gap_ev	9.218
PM7_Global_Hardness_ev	4.609
PM7_Global_Softness_ev	0.21696680407897592
PM7_Chemical_Potential_ev	-4.453
PM7_Electronigativity_ev	4.453
PM7_Back_Donation_Energy_ev	-1.15225
PM7_Electrophilicity_ev	2.151140052072033
OPENEYE_Name	(2~{S})-2-amino-5-[(2~{S},4~{R})-4-hydroxypyrrolidin-2-yl]-4,4-dimethyl-5-oxo-pentanoic acid
SMILES	C(=O)(C1CC(CN1)O)C(C)(C)CC(C(=O)O)N
Canonical_SMILES	O[C@H]1CN[C@@H](C1)C(=O)C(C[C@@H](C(=O)O)N)(C)C
InChI	1/C11H20N2O4/c1-11(2,4-7(12)10(16)17)9(15)8-3-6(14)5-13-8/h6-8,13-14H,3-5,12H2,1-2H3,(H,16,17)/f/h16H
InChI_3D	1S/C11H20N2O4/c1-11(2,4-7(12)10(16)17)9(15)8-3-6(14)5-13-8/h6-8,13-14H,3-5,12H2,1-2H3,(H,16,17)/t6-,7+,8+/m1/s1
AuxInfo	1/1/N:7,8,3,9,4,6,10,5,1,2,11,13,12,17,14,15,16/E:(1,2)(16,17)/F:7,8,3,9,4,6,10,5,1,2,11,13,12,17,14,16,15/E:(1,2)/rA:37cCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s3s4;;;;s2s9;s1s7s8s9;s4s5;s10;d1;d2;s2;s6;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s12;s13;s13;s16;s17;/rC:-1.9056,.241,0;-5.1403,2.5941,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-2.126,1.6379,0;-3.3026,.0206,0;-3.523,1.4175,0;-4.3316,2.0058,0;-2.7143,.8292,0;.5008,1.5426,0;-4.9199,1.1971,0;-2.0108,-.7535,0;-6.0541,2.1879,0;-5.0352,3.5885,0;2.7127,-.3666,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;-1.7217,1.3438,0;-2.5304,1.932,0;-1.8319,2.0422,0;-3.7069,.3147,0;-2.8982,-.2736,0;-3.5967,-.3838,0;-3.8171,1.0132,0;-3.2288,1.8218,0;-4.0375,2.4101,0;.5,2.0426,0;-5.4171,1.2497,0;-4.7168,.7402,0;-5.4395,3.8826,0;2.8664,-.8424,0;
Duplicates	ChEBI177673_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177673_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177673_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177673_p0.sdf