CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193240_p7 (106607)

Formula C₁₂H₁₉N₃O₅

MW 285.3

InChIKey SZEOBSAZWJLOGY-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -4.91

logP -2.8585

PSA 125.79

MR 76.4907

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.61339

PM7_Total_Energy_ev -3764.96436

PM7_Electronic_Energy_ev -28134.50239

PM7_Dipole_Debye 5.1063

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.71

PM7_LUMO_Energy_ev -0.291

PM7_COSMO_Area_square_ang 263.78

PM7_COSMO_Volue_cubic_ang 320.92

PM7_Electron_Affinity_ev 0.291

PM7_Ionization_Energy_ev 8.71

PM7_Energy_Gap_ev 8.419

PM7_Global_Hardness_ev 4.2095

PM7_Global_Softness_ev 0.2375579047392802

PM7_Chemical_Potential_ev -4.5005

PM7_Electronigativity_ev 4.5005

PM7_Back_Donation_Energy_ev -1.052375

PM7_Electrophilicity_ev 2.4058083204656135

OPENEYE_Name (2~{S},4~{R})-1-[(2~{S})-1-(2-azaniumylacetyl)pyrrolidine-2-carbonyl]-4-hydroxy-pyrrolidine-2-carboxylate

SMILES C(=O)(C1CCCN1C(=O)C[NH3+])N2CC(CC2C(=O)[O-])O

Canonical_SMILES [NH3+]CC(=O)N1CCC[C@H]1C(=O)N1C[C@@H](C[C@H]1C(=O)O)O

InChI 1/C12H19N3O5/c13-5-10(17)14-3-1-2-8(14)11(18)15-6-7(16)4-9(15)12(19)20/h7-9,16H,1-6,13H2,(H,19,20)/f/h13H

InChI_3D 1S/C12H19N3O5/c13-5-10(17)14-3-1-2-8(14)11(18)15-6-7(16)4-9(15)12(19)20/h7-9,16H,1-6,13H2,(H,19,20)/p+1/t7-,8+,9+/m1/s1

AuxInfo 1/1/N:4,5,7,6,12,8,11,9,10,3,1,2,15,14,13,20,18,16,17,19/E:(19,20)/F:m/E:m/rA:39cCCCCCCCCCCCCNNN+OOOO-OHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4;;s1s5;s2s6;s6s8;s3;s1s8s10;s3s7s9;s12;d1;d2;d3;s2;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;s15;s15;s20;s15;/rC:1.8142,1.8173,0;4.1096,-.5936,0;.4981,3.2926,0;;1.0015,0,0;4.3555,1.3114,0;-.3065,.9518,0;3.4071,2.6272,0;1.3133,.9518,0;3.4029,1.0074,0;4.3581,2.3129,0;-.3687,3.7913,0;2.8142,1.8162,0;.5008,1.5426,0;-1.2355,4.2899,0;1.3151,2.6838,0;3.5192,-1.4007,0;1.3634,3.7939,0;5.1038,-.7013,0;4.7291,4.0231,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;4.853,1.362,0;4.4573,.8219,0;-.7634,.7487,0;-.5571,1.3845,0;2.975,2.8788,0;3.6125,3.0831,0;1.7697,.7476,0;2.9696,.7579,0;4.8552,2.259,0;-.618,3.3579,0;-.1193,4.2247,0;-1.4848,3.8566,0;-.9861,4.7233,0;5.2053,4.1757,0;-1.6688,4.5393,0;

Duplicates ChEBI193240_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193240_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193240_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193240_p7.sdf

Formula	C₁₂H₁₉N₃O₅
MW	285.3
InChIKey	SZEOBSAZWJLOGY-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-4.91
logP	-2.8585
PSA	125.79
MR	76.4907
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.61339
PM7_Total_Energy_ev	-3764.96436
PM7_Electronic_Energy_ev	-28134.50239
PM7_Dipole_Debye	5.1063
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.71
PM7_LUMO_Energy_ev	-0.291
PM7_COSMO_Area_square_ang	263.78
PM7_COSMO_Volue_cubic_ang	320.92
PM7_Electron_Affinity_ev	0.291
PM7_Ionization_Energy_ev	8.71
PM7_Energy_Gap_ev	8.419
PM7_Global_Hardness_ev	4.2095
PM7_Global_Softness_ev	0.2375579047392802
PM7_Chemical_Potential_ev	-4.5005
PM7_Electronigativity_ev	4.5005
PM7_Back_Donation_Energy_ev	-1.052375
PM7_Electrophilicity_ev	2.4058083204656135
OPENEYE_Name	(2~{S},4~{R})-1-[(2~{S})-1-(2-azaniumylacetyl)pyrrolidine-2-carbonyl]-4-hydroxy-pyrrolidine-2-carboxylate
SMILES	C(=O)(C1CCCN1C(=O)C[NH3+])N2CC(CC2C(=O)[O-])O
Canonical_SMILES	[NH3+]CC(=O)N1CCC[C@H]1C(=O)N1C[C@@H](C[C@H]1C(=O)O)O
InChI	1/C12H19N3O5/c13-5-10(17)14-3-1-2-8(14)11(18)15-6-7(16)4-9(15)12(19)20/h7-9,16H,1-6,13H2,(H,19,20)/f/h13H
InChI_3D	1S/C12H19N3O5/c13-5-10(17)14-3-1-2-8(14)11(18)15-6-7(16)4-9(15)12(19)20/h7-9,16H,1-6,13H2,(H,19,20)/p+1/t7-,8+,9+/m1/s1
AuxInfo	1/1/N:4,5,7,6,12,8,11,9,10,3,1,2,15,14,13,20,18,16,17,19/E:(19,20)/F:m/E:m/rA:39cCCCCCCCCCCCCNNN+OOOO-OHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4;;s1s5;s2s6;s6s8;s3;s1s8s10;s3s7s9;s12;d1;d2;d3;s2;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;s15;s15;s20;s15;/rC:1.8142,1.8173,0;4.1096,-.5936,0;.4981,3.2926,0;;1.0015,0,0;4.3555,1.3114,0;-.3065,.9518,0;3.4071,2.6272,0;1.3133,.9518,0;3.4029,1.0074,0;4.3581,2.3129,0;-.3687,3.7913,0;2.8142,1.8162,0;.5008,1.5426,0;-1.2355,4.2899,0;1.3151,2.6838,0;3.5192,-1.4007,0;1.3634,3.7939,0;5.1038,-.7013,0;4.7291,4.0231,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;4.853,1.362,0;4.4573,.8219,0;-.7634,.7487,0;-.5571,1.3845,0;2.975,2.8788,0;3.6125,3.0831,0;1.7697,.7476,0;2.9696,.7579,0;4.8552,2.259,0;-.618,3.3579,0;-.1193,4.2247,0;-1.4848,3.8566,0;-.9861,4.7233,0;5.2053,4.1757,0;-1.6688,4.5393,0;
Duplicates	ChEBI193240_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193240_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193240_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193240_p7.sdf