CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193275_p7 (106640)

Formula C₁₀H₁₅N₂O₆

MW 259.24

InChIKey VKENMLSUUVOQLD-JHCNEVFLNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 35

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -4.53

logP -2.554

PSA 142.78

MR 63.7515

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -307.21959

PM7_Total_Energy_ev -3578.02249

PM7_Electronic_Energy_ev -23272.77326

PM7_Dipole_Debye 10.91682

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.034

PM7_LUMO_Energy_ev 3.53

PM7_COSMO_Area_square_ang 248.99

PM7_COSMO_Volue_cubic_ang 287.45

PM7_Electron_Affinity_ev -3.53

PM7_Ionization_Energy_ev 6.034

PM7_Energy_Gap_ev 9.564

PM7_Global_Hardness_ev 4.782

PM7_Global_Softness_ev 0.20911752404851527

PM7_Chemical_Potential_ev -1.252

PM7_Electronigativity_ev 1.252

PM7_Back_Donation_Energy_ev -1.1955

PM7_Electrophilicity_ev 0.16389627770807194

OPENEYE_Name (2~{S},4~{R})-1-[(4~{S})-4-azaniumyl-4-carboxylato-butanoyl]-4-hydroxy-pyrrolidine-2-carboxylate

SMILES C(=O)(C1CC(CN1C(=O)CCC(C(=O)[O-])[NH3+])O)[O-]

Canonical_SMILES O[C@@H]1C[C@H](N(C1)C(=O)CC[C@@H](C(=O)O)[NH3+])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)/p-1/fC10H15N2O6/h11H/q-1

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)/p+1/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:m/E:m/rA:33cCCCCCCCCCCNN+OOOO-O-OHHHHHHHHHHHHHHH/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;s18;s12;/rC:-1.9056,.241,0;.4993,2.5426,0;-1.6024,4.9054,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-.3675,3.0413,0;-1.2343,3.54,0;-2.1011,4.0386,0;.5008,1.5426,0;-2.9679,4.5373,0;-2.7143,.8292,0;1.3645,3.0439,0;-.6024,4.9069,0;-2.0108,-.7535,0;-2.1037,5.7707,0;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;-.6169,2.6079,0;-.1182,3.4747,0;-1.4836,3.1066,0;-.985,3.9733,0;-2.3504,3.6052,0;-3.2172,4.1039,0;-2.7185,4.9707,0;2.8664,-.8424,0;-3.4013,4.7866,0;

Duplicates ChEBI193275_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193275_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193275_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193275_p7.sdf

Formula	C₁₀H₁₅N₂O₆
MW	259.24
InChIKey	VKENMLSUUVOQLD-JHCNEVFLNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	35
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-4.53
logP	-2.554
PSA	142.78
MR	63.7515
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-307.21959
PM7_Total_Energy_ev	-3578.02249
PM7_Electronic_Energy_ev	-23272.77326
PM7_Dipole_Debye	10.91682
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.034
PM7_LUMO_Energy_ev	3.53
PM7_COSMO_Area_square_ang	248.99
PM7_COSMO_Volue_cubic_ang	287.45
PM7_Electron_Affinity_ev	-3.53
PM7_Ionization_Energy_ev	6.034
PM7_Energy_Gap_ev	9.564
PM7_Global_Hardness_ev	4.782
PM7_Global_Softness_ev	0.20911752404851527
PM7_Chemical_Potential_ev	-1.252
PM7_Electronigativity_ev	1.252
PM7_Back_Donation_Energy_ev	-1.1955
PM7_Electrophilicity_ev	0.16389627770807194
OPENEYE_Name	(2~{S},4~{R})-1-[(4~{S})-4-azaniumyl-4-carboxylato-butanoyl]-4-hydroxy-pyrrolidine-2-carboxylate
SMILES	C(=O)(C1CC(CN1C(=O)CCC(C(=O)[O-])[NH3+])O)[O-]
Canonical_SMILES	O[C@@H]1C[C@H](N(C1)C(=O)CC[C@@H](C(=O)O)[NH3+])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)/p-1/fC10H15N2O6/h11H/q-1
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)/p+1/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:m/E:m/rA:33cCCCCCCCCCCNN+OOOO-O-OHHHHHHHHHHHHHHH/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;s18;s12;/rC:-1.9056,.241,0;.4993,2.5426,0;-1.6024,4.9054,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-.3675,3.0413,0;-1.2343,3.54,0;-2.1011,4.0386,0;.5008,1.5426,0;-2.9679,4.5373,0;-2.7143,.8292,0;1.3645,3.0439,0;-.6024,4.9069,0;-2.0108,-.7535,0;-2.1037,5.7707,0;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;-.6169,2.6079,0;-.1182,3.4747,0;-1.4836,3.1066,0;-.985,3.9733,0;-2.3504,3.6052,0;-3.2172,4.1039,0;-2.7185,4.9707,0;2.8664,-.8424,0;-3.4013,4.7866,0;
Duplicates	ChEBI193275_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193275_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193275_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193275_p7.sdf