CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194373_p0 (107622)

Formula C₉H₁₆N₂O₅

MW 232.24

InChIKey WAIUACSNEXGIPB-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 7

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -5.62

logP -1.5297

PSA 132.88

MR 56.9825

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.54835

PM7_Total_Energy_ev -3170.54769

PM7_Electronic_Energy_ev -19272.54233

PM7_Dipole_Debye 2.6885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.555

PM7_LUMO_Energy_ev -0.239

PM7_COSMO_Area_square_ang 249.62

PM7_COSMO_Volue_cubic_ang 269.75

PM7_Electron_Affinity_ev 0.239

PM7_Ionization_Energy_ev 9.555

PM7_Energy_Gap_ev 9.316

PM7_Global_Hardness_ev 4.658

PM7_Global_Softness_ev 0.21468441391155002

PM7_Chemical_Potential_ev -4.897

PM7_Electronigativity_ev 4.897

PM7_Back_Donation_Energy_ev -1.1645

PM7_Electrophilicity_ev 2.5741314942035207

OPENEYE_Name (2~{S},3~{R})-2-amino-3-hydroxy-5-[(2~{S},4~{R})-4-hydroxypyrrolidin-2-yl]-5-oxo-pentanoic acid

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

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

InChI 1/C9H16N2O5/c10-8(9(15)16)7(14)2-6(13)5-1-4(12)3-11-5/h4-5,7-8,11-12,14H,1-3,10H2,(H,15,16)/f/h15H

InChI_3D 1S/C9H16N2O5/c10-8(9(15)16)7(14)2-6(13)5-1-4(12)3-11-5/h4-5,7-8,11-12,14H,1-3,10H2,(H,15,16)/t4-,5+,7-,8+/m1/s1

AuxInfo 1/1/N:3,7,4,6,5,1,9,8,2,11,10,15,12,16,13,14/E:(15,16)/F:3,7,4,6,5,1,9,8,2,11,10,15,12,16,14,13/rA:32cCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHH/rB:;;;s1s3;s3s4;s1;s2;s7s8;s4s5;s8;d1;d2;s2;s6;s9;s3;s3;s4;s4;s5;s6;s7;s7;s8;s9;s10;s11;s11;s14;s15;s16;/rC:-1.9056,.241,0;-4.9199,1.1971,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-2.7143,.8292,0;-4.3316,2.0058,0;-3.523,1.4175,0;.5008,1.5426,0;-5.1403,2.5941,0;-2.0108,-.7535,0;-4.5137,.2833,0;-5.9144,1.3022,0;2.7127,-.3666,0;-2.9347,2.2262,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;-2.4202,1.2336,0;-3.0084,.4249,0;-4.0375,2.4101,0;-3.8171,1.0132,0;.5,2.0426,0;-5.0877,3.0913,0;-5.5972,2.391,0;-6.2085,.8979,0;2.8664,-.8424,0;-2.4375,2.1736,0;

Duplicates ChEBI194373_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194373_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194373_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194373_p0.sdf

Formula	C₉H₁₆N₂O₅
MW	232.24
InChIKey	WAIUACSNEXGIPB-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	7
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-5.62
logP	-1.5297
PSA	132.88
MR	56.9825
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.54835
PM7_Total_Energy_ev	-3170.54769
PM7_Electronic_Energy_ev	-19272.54233
PM7_Dipole_Debye	2.6885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.555
PM7_LUMO_Energy_ev	-0.239
PM7_COSMO_Area_square_ang	249.62
PM7_COSMO_Volue_cubic_ang	269.75
PM7_Electron_Affinity_ev	0.239
PM7_Ionization_Energy_ev	9.555
PM7_Energy_Gap_ev	9.316
PM7_Global_Hardness_ev	4.658
PM7_Global_Softness_ev	0.21468441391155002
PM7_Chemical_Potential_ev	-4.897
PM7_Electronigativity_ev	4.897
PM7_Back_Donation_Energy_ev	-1.1645
PM7_Electrophilicity_ev	2.5741314942035207
OPENEYE_Name	(2~{S},3~{R})-2-amino-3-hydroxy-5-[(2~{S},4~{R})-4-hydroxypyrrolidin-2-yl]-5-oxo-pentanoic acid
SMILES	C(=O)(C1CC(CN1)O)CC(C(C(=O)O)N)O
Canonical_SMILES	O[C@H]1CN[C@@H](C1)C(=O)C[C@H]([C@@H](C(=O)O)N)O
InChI	1/C9H16N2O5/c10-8(9(15)16)7(14)2-6(13)5-1-4(12)3-11-5/h4-5,7-8,11-12,14H,1-3,10H2,(H,15,16)/f/h15H
InChI_3D	1S/C9H16N2O5/c10-8(9(15)16)7(14)2-6(13)5-1-4(12)3-11-5/h4-5,7-8,11-12,14H,1-3,10H2,(H,15,16)/t4-,5+,7-,8+/m1/s1
AuxInfo	1/1/N:3,7,4,6,5,1,9,8,2,11,10,15,12,16,13,14/E:(15,16)/F:3,7,4,6,5,1,9,8,2,11,10,15,12,16,14,13/rA:32cCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHH/rB:;;;s1s3;s3s4;s1;s2;s7s8;s4s5;s8;d1;d2;s2;s6;s9;s3;s3;s4;s4;s5;s6;s7;s7;s8;s9;s10;s11;s11;s14;s15;s16;/rC:-1.9056,.241,0;-4.9199,1.1971,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-2.7143,.8292,0;-4.3316,2.0058,0;-3.523,1.4175,0;.5008,1.5426,0;-5.1403,2.5941,0;-2.0108,-.7535,0;-4.5137,.2833,0;-5.9144,1.3022,0;2.7127,-.3666,0;-2.9347,2.2262,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;-2.4202,1.2336,0;-3.0084,.4249,0;-4.0375,2.4101,0;-3.8171,1.0132,0;.5,2.0426,0;-5.0877,3.0913,0;-5.5972,2.391,0;-6.2085,.8979,0;2.8664,-.8424,0;-2.4375,2.1736,0;
Duplicates	ChEBI194373_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194373_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194373_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194373_p0.sdf