CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193275_p0 (106639)

Formula C₁₀H₁₆N₂O₆

MW 260.25

InChIKey VKENMLSUUVOQLD-KJQBJTEXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -5.95

logP -1.1369

PSA 141.16

MR 62.4938

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -260.38412

PM7_Total_Energy_ev -3589.55365

PM7_Electronic_Energy_ev -22595.0944

PM7_Dipole_Debye 2.91223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.868

PM7_LUMO_Energy_ev 0.442

PM7_COSMO_Area_square_ang 272.52

PM7_COSMO_Volue_cubic_ang 297.59

PM7_Electron_Affinity_ev -0.442

PM7_Ionization_Energy_ev 9.868

PM7_Energy_Gap_ev 10.31

PM7_Global_Hardness_ev 5.155

PM7_Global_Softness_ev 0.19398642095053345

PM7_Chemical_Potential_ev -4.713

PM7_Electronigativity_ev 4.713

PM7_Back_Donation_Energy_ev -1.28875

PM7_Electrophilicity_ev 2.15444898157129

OPENEYE_Name (2~{S},4~{R})-1-[(4~{S})-4-amino-4-carboxy-butanoyl]-4-hydroxy-pyrrolidine-2-carboxylic acid

SMILES C(=O)(C1CC(CN1C(=O)CCC(C(=O)O)N)O)O

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

InChI 1/C10H16N2O6/c11-6(9(15)16)1-2-8(14)12-4-5(13)3-7(12)10(17)18/h5-7,13H,1-4,11H2,(H,15,16)(H,17,18)/f/h15,17H

InChI_3D 1S/C10H16N2O6/c11-6(9(15)16)1-2-8(14)12-4-5(13)3-7(12)10(17)18/h5-7,13H,1-4,11H2,(H,15,16)(H,17,18)/t5-,6+,7+/m1/s1

AuxInfo 1/1/N:9,8,4,5,7,10,6,2,3,1,12,11,18,14,15,17,13,16/E:(15,16)(17,18)/F:9,8,4,5,7,10,6,2,3,1,12,11,18,14,17,15,16,13/rA:34cCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s4s5;s2;s8;s3s9;s2s5s6;s10;d1;d2;d3;s1;s3;s7;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s10;s12;s12;s16;s17;s18;/rC:-1.9056,.241,0;.4993,2.5426,0;2.5937,4.9118,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;1.3645,3.0439,0;2.2298,3.5452,0;3.0951,4.0466,0;.5008,1.5426,0;3.9603,4.5479,0;-2.7143,.8292,0;-.3675,3.0413,0;3.0924,5.7786,0;-2.0108,-.7535,0;1.5937,4.9103,0;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;1.1139,3.4766,0;1.6152,2.6113,0;1.9791,3.9779,0;2.4805,3.1126,0;3.3457,3.6139,0;3.9595,5.0479,0;4.3937,4.2986,0;-2.4677,-.9566,0;1.3431,5.3429,0;2.8664,-.8424,0;

Duplicates ChEBI193275_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193275_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193275_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193275_p0.sdf

Formula	C₁₀H₁₆N₂O₆
MW	260.25
InChIKey	VKENMLSUUVOQLD-KJQBJTEXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-5.95
logP	-1.1369
PSA	141.16
MR	62.4938
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-260.38412
PM7_Total_Energy_ev	-3589.55365
PM7_Electronic_Energy_ev	-22595.0944
PM7_Dipole_Debye	2.91223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.868
PM7_LUMO_Energy_ev	0.442
PM7_COSMO_Area_square_ang	272.52
PM7_COSMO_Volue_cubic_ang	297.59
PM7_Electron_Affinity_ev	-0.442
PM7_Ionization_Energy_ev	9.868
PM7_Energy_Gap_ev	10.31
PM7_Global_Hardness_ev	5.155
PM7_Global_Softness_ev	0.19398642095053345
PM7_Chemical_Potential_ev	-4.713
PM7_Electronigativity_ev	4.713
PM7_Back_Donation_Energy_ev	-1.28875
PM7_Electrophilicity_ev	2.15444898157129
OPENEYE_Name	(2~{S},4~{R})-1-[(4~{S})-4-amino-4-carboxy-butanoyl]-4-hydroxy-pyrrolidine-2-carboxylic acid
SMILES	C(=O)(C1CC(CN1C(=O)CCC(C(=O)O)N)O)O
Canonical_SMILES	O[C@@H]1C[C@H](N(C1)C(=O)CC[C@@H](C(=O)O)N)C(=O)O
InChI	1/C10H16N2O6/c11-6(9(15)16)1-2-8(14)12-4-5(13)3-7(12)10(17)18/h5-7,13H,1-4,11H2,(H,15,16)(H,17,18)/f/h15,17H
InChI_3D	1S/C10H16N2O6/c11-6(9(15)16)1-2-8(14)12-4-5(13)3-7(12)10(17)18/h5-7,13H,1-4,11H2,(H,15,16)(H,17,18)/t5-,6+,7+/m1/s1
AuxInfo	1/1/N:9,8,4,5,7,10,6,2,3,1,12,11,18,14,15,17,13,16/E:(15,16)(17,18)/F:9,8,4,5,7,10,6,2,3,1,12,11,18,14,17,15,16,13/rA:34cCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s4s5;s2;s8;s3s9;s2s5s6;s10;d1;d2;d3;s1;s3;s7;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s10;s12;s12;s16;s17;s18;/rC:-1.9056,.241,0;.4993,2.5426,0;2.5937,4.9118,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;1.3645,3.0439,0;2.2298,3.5452,0;3.0951,4.0466,0;.5008,1.5426,0;3.9603,4.5479,0;-2.7143,.8292,0;-.3675,3.0413,0;3.0924,5.7786,0;-2.0108,-.7535,0;1.5937,4.9103,0;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;1.1139,3.4766,0;1.6152,2.6113,0;1.9791,3.9779,0;2.4805,3.1126,0;3.3457,3.6139,0;3.9595,5.0479,0;4.3937,4.2986,0;-2.4677,-.9566,0;1.3431,5.3429,0;2.8664,-.8424,0;
Duplicates	ChEBI193275_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193275_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193275_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193275_p0.sdf