CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195375_p7 (108482)

Formula C₁₃H₂₂N₃O₆

MW 316.33

InChIKey ZACCARJKGXAGOS-FPGKXJCWNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 45

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -3.05

logP -1.0248

PSA 160.44

MR 78.1171

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -350.37255

PM7_Total_Energy_ev -4228.80744

PM7_Electronic_Energy_ev -32383.35474

PM7_Dipole_Debye 6.99196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.25

PM7_LUMO_Energy_ev 3.671

PM7_COSMO_Area_square_ang 303.13

PM7_COSMO_Volue_cubic_ang 377.38

PM7_Electron_Affinity_ev -3.671

PM7_Ionization_Energy_ev 6.25

PM7_Energy_Gap_ev 9.921

PM7_Global_Hardness_ev 4.9605

PM7_Global_Softness_ev 0.20159258139300473

PM7_Chemical_Potential_ev -1.2895

PM7_Electronigativity_ev 1.2895

PM7_Back_Donation_Energy_ev -1.240125

PM7_Electrophilicity_ev 0.16760510533212378

OPENEYE_Name (2~{S})-2-azaniumyl-5-[[(1~{S})-1-(carboxylatomethylcarbamoyl)-3-methyl-butyl]amino]-5-oxo-pentanoate

SMILES C(=O)(CCC(C(=O)[O-])[NH3+])NC(C(=O)NCC(=O)[O-])CC(C)C

Canonical_SMILES CC(C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+])C

InChI 1/C13H23N3O6/c1-7(2)5-9(12(20)15-6-11(18)19)16-10(17)4-3-8(14)13(21)22/h7-9H,3-6,14H2,1-2H3,(H,15,20)(H,16,17)(H,18,19)(H,21,22)/p-1/fC13H22N3O6/h14-16H/q-1

InChI_3D 1S/C13H23N3O6/c1-7(2)5-9(12(20)15-6-11(18)19)16-10(17)4-3-8(14)13(21)22/h7-9H,3-6,14H2,1-2H3,(H,15,20)(H,16,17)(H,18,19)(H,21,22)/p+1/t8-,9-/m0/s1

AuxInfo 1/1/N:5,6,9,7,10,8,13,12,11,1,3,2,4,14,15,16,17,19,21,18,20,22/E:(1,2)(18,19)(21,22)/F:m/E:m/rA:44cCCCCCCCCCCCCCN+NNOOOOO-O-HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s3;s7;;s2s10;s4s9;s5s6s10;s12;s2s8;s1s11;d1;d2;d3;d4;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s15;s16;s14;/rC:;-.866,2.2321,0;-2.5981,4.2321,0;-.634,-3.0981,0;2.2321,1.5981,0;2.5981,.232,0;-.5,-.866,0;-1.7321,3.7321,0;-1,-1.7321,0;.866,1.2321,0;0,1.7321,0;-1.5,-2.5981,0;1.7321,.7321,0;-2,-3.4641,0;-.866,3.2321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-3.4641,3.7321,0;.2321,-2.5981,0;-2.5981,5.2321,0;-.634,-4.0981,0;1.799,1.8481,0;2.4821,2.0311,0;2.6651,1.3481,0;2.3481,-.201,0;2.8481,.6651,0;3.0311,-.018,0;-.933,-.616,0;-.067,-1.116,0;-1.9821,3.299,0;-1.482,4.1651,0;-1.433,-1.4821,0;-.567,-1.9821,0;1.116,1.6651,0;.616,.799,0;.25,2.1651,0;-1.933,-2.3481,0;1.4821,.299,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.433,3.4821,0;-1,.866,0;-2.25,-3.8971,0;

Duplicates ChEBI195375_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195375_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195375_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195375_p7.sdf

Formula	C₁₃H₂₂N₃O₆
MW	316.33
InChIKey	ZACCARJKGXAGOS-FPGKXJCWNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	45
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-3.05
logP	-1.0248
PSA	160.44
MR	78.1171
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-350.37255
PM7_Total_Energy_ev	-4228.80744
PM7_Electronic_Energy_ev	-32383.35474
PM7_Dipole_Debye	6.99196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.25
PM7_LUMO_Energy_ev	3.671
PM7_COSMO_Area_square_ang	303.13
PM7_COSMO_Volue_cubic_ang	377.38
PM7_Electron_Affinity_ev	-3.671
PM7_Ionization_Energy_ev	6.25
PM7_Energy_Gap_ev	9.921
PM7_Global_Hardness_ev	4.9605
PM7_Global_Softness_ev	0.20159258139300473
PM7_Chemical_Potential_ev	-1.2895
PM7_Electronigativity_ev	1.2895
PM7_Back_Donation_Energy_ev	-1.240125
PM7_Electrophilicity_ev	0.16760510533212378
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[[(1~{S})-1-(carboxylatomethylcarbamoyl)-3-methyl-butyl]amino]-5-oxo-pentanoate
SMILES	C(=O)(CCC(C(=O)[O-])[NH3+])NC(C(=O)NCC(=O)[O-])CC(C)C
Canonical_SMILES	CC(C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+])C
InChI	1/C13H23N3O6/c1-7(2)5-9(12(20)15-6-11(18)19)16-10(17)4-3-8(14)13(21)22/h7-9H,3-6,14H2,1-2H3,(H,15,20)(H,16,17)(H,18,19)(H,21,22)/p-1/fC13H22N3O6/h14-16H/q-1
InChI_3D	1S/C13H23N3O6/c1-7(2)5-9(12(20)15-6-11(18)19)16-10(17)4-3-8(14)13(21)22/h7-9H,3-6,14H2,1-2H3,(H,15,20)(H,16,17)(H,18,19)(H,21,22)/p+1/t8-,9-/m0/s1
AuxInfo	1/1/N:5,6,9,7,10,8,13,12,11,1,3,2,4,14,15,16,17,19,21,18,20,22/E:(1,2)(18,19)(21,22)/F:m/E:m/rA:44cCCCCCCCCCCCCCN+NNOOOOO-O-HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s3;s7;;s2s10;s4s9;s5s6s10;s12;s2s8;s1s11;d1;d2;d3;d4;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s15;s16;s14;/rC:;-.866,2.2321,0;-2.5981,4.2321,0;-.634,-3.0981,0;2.2321,1.5981,0;2.5981,.232,0;-.5,-.866,0;-1.7321,3.7321,0;-1,-1.7321,0;.866,1.2321,0;0,1.7321,0;-1.5,-2.5981,0;1.7321,.7321,0;-2,-3.4641,0;-.866,3.2321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-3.4641,3.7321,0;.2321,-2.5981,0;-2.5981,5.2321,0;-.634,-4.0981,0;1.799,1.8481,0;2.4821,2.0311,0;2.6651,1.3481,0;2.3481,-.201,0;2.8481,.6651,0;3.0311,-.018,0;-.933,-.616,0;-.067,-1.116,0;-1.9821,3.299,0;-1.482,4.1651,0;-1.433,-1.4821,0;-.567,-1.9821,0;1.116,1.6651,0;.616,.799,0;.25,2.1651,0;-1.933,-2.3481,0;1.4821,.299,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.433,3.4821,0;-1,.866,0;-2.25,-3.8971,0;
Duplicates	ChEBI195375_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195375_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195375_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195375_p7.sdf