CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193240_p0 (106606)

Formula C₁₂H₁₉N₃O₅

MW 285.3

InChIKey SZEOBSAZWJLOGY-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 40

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 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -5.62

logP -1.4414

PSA 124.17

MR 75.233

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.75412

PM7_Total_Energy_ev -3766.34808

PM7_Electronic_Energy_ev -26727.24204

PM7_Dipole_Debye 5.5894

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.499

PM7_LUMO_Energy_ev 0.557

PM7_COSMO_Area_square_ang 287.08

PM7_COSMO_Volue_cubic_ang 333.63

PM7_Electron_Affinity_ev -0.557

PM7_Ionization_Energy_ev 9.499

PM7_Energy_Gap_ev 10.056

PM7_Global_Hardness_ev 5.028

PM7_Global_Softness_ev 0.19888623707239458

PM7_Chemical_Potential_ev -4.471

PM7_Electronigativity_ev 4.471

PM7_Back_Donation_Energy_ev -1.257

PM7_Electrophilicity_ev 1.9878521280827366

OPENEYE_Name (2~{S},4~{R})-1-[(2~{S})-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-4-hydroxy-pyrrolidine-2-carboxylic acid

SMILES C(=O)(C1CCCN1C(=O)CN)N2CC(CC2C(=O)O)O

Canonical_SMILES NCC(=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/h19H

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)/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:4,5,7,6,12,8,11,9,10,3,1,2,15,14,13,20,18,16,19,17/rA:39cCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHH/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;s19;s20;/rC:1.8142,1.8173,0;4.1147,4.2233,0;.4981,3.2926,0;;1.0015,0,0;4.3566,2.3177,0;-.3065,.9518,0;3.4054,1.004,0;1.3133,.9518,0;3.4046,2.6238,0;4.3571,1.3162,0;-.3687,3.7913,0;2.8142,1.8162,0;.5008,1.5426,0;-1.2355,4.2899,0;1.3151,2.6838,0;3.5261,5.0317,0;1.3634,3.7939,0;5.1091,4.3288,0;4.7244,-.3948,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;4.8539,2.2661,0;4.4595,2.807,0;-.7634,.7487,0;-.5571,1.3845,0;2.9728,.7533,0;3.6098,.5477,0;1.7697,.7476,0;2.9719,2.8742,0;4.8542,1.3691,0;-.618,3.3579,0;-.1193,4.2247,0;-1.6681,4.0393,0;-1.2362,4.7899,0;5.312,4.7858,0;5.2003,-.5483,0;

Duplicates ChEBI193240_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193240_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193240_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193240_p0.sdf

Formula	C₁₂H₁₉N₃O₅
MW	285.3
InChIKey	SZEOBSAZWJLOGY-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	40
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	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-5.62
logP	-1.4414
PSA	124.17
MR	75.233
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.75412
PM7_Total_Energy_ev	-3766.34808
PM7_Electronic_Energy_ev	-26727.24204
PM7_Dipole_Debye	5.5894
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.499
PM7_LUMO_Energy_ev	0.557
PM7_COSMO_Area_square_ang	287.08
PM7_COSMO_Volue_cubic_ang	333.63
PM7_Electron_Affinity_ev	-0.557
PM7_Ionization_Energy_ev	9.499
PM7_Energy_Gap_ev	10.056
PM7_Global_Hardness_ev	5.028
PM7_Global_Softness_ev	0.19888623707239458
PM7_Chemical_Potential_ev	-4.471
PM7_Electronigativity_ev	4.471
PM7_Back_Donation_Energy_ev	-1.257
PM7_Electrophilicity_ev	1.9878521280827366
OPENEYE_Name	(2~{S},4~{R})-1-[(2~{S})-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-4-hydroxy-pyrrolidine-2-carboxylic acid
SMILES	C(=O)(C1CCCN1C(=O)CN)N2CC(CC2C(=O)O)O
Canonical_SMILES	NCC(=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/h19H
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)/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:4,5,7,6,12,8,11,9,10,3,1,2,15,14,13,20,18,16,19,17/rA:39cCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHH/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;s19;s20;/rC:1.8142,1.8173,0;4.1147,4.2233,0;.4981,3.2926,0;;1.0015,0,0;4.3566,2.3177,0;-.3065,.9518,0;3.4054,1.004,0;1.3133,.9518,0;3.4046,2.6238,0;4.3571,1.3162,0;-.3687,3.7913,0;2.8142,1.8162,0;.5008,1.5426,0;-1.2355,4.2899,0;1.3151,2.6838,0;3.5261,5.0317,0;1.3634,3.7939,0;5.1091,4.3288,0;4.7244,-.3948,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;4.8539,2.2661,0;4.4595,2.807,0;-.7634,.7487,0;-.5571,1.3845,0;2.9728,.7533,0;3.6098,.5477,0;1.7697,.7476,0;2.9719,2.8742,0;4.8542,1.3691,0;-.618,3.3579,0;-.1193,4.2247,0;-1.6681,4.0393,0;-1.2362,4.7899,0;5.312,4.7858,0;5.2003,-.5483,0;
Duplicates	ChEBI193240_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193240_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193240_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193240_p0.sdf