CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179447_s0_p7 (95443)

Formula C₈H₁₆N₃O₅

MW 234.23

InChIKey XSBSFWZOXUFADP-LVLUYLSLNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -4.72

logP -3.9018

PSA 158.98

MR 54.6355

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.08272

PM7_Total_Energy_ev -3228.03996

PM7_Electronic_Energy_ev -20472.70194

PM7_Dipole_Debye 11.56179

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.442

PM7_LUMO_Energy_ev -3.499

PM7_COSMO_Area_square_ang 235.48

PM7_COSMO_Volue_cubic_ang 263.27

PM7_Electron_Affinity_ev 3.499

PM7_Ionization_Energy_ev 13.442

PM7_Energy_Gap_ev 9.943

PM7_Global_Hardness_ev 4.9715

PM7_Global_Softness_ev 0.2011465352509303

PM7_Chemical_Potential_ev -8.4705

PM7_Electronigativity_ev 8.4705

PM7_Back_Donation_Energy_ev -1.242875

PM7_Electrophilicity_ev 7.216068616111837

OPENEYE_Name (2~{R})-2-azaniumyl-5-[[(2~{S})-2-azaniumyl-3-hydroxy-propanoyl]amino]-5-oxo-pentanoate

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

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

InChI 1/C8H15N3O5/c9-4(8(15)16)1-2-6(13)11-7(14)5(10)3-12/h4-5,12H,1-3,9-10H2,(H,15,16)(H,11,13,14)/p+1/fC8H16N3O5/h9-11H/q+1

InChI_3D 1S/C8H15N3O5/c9-4(8(15)16)1-2-6(13)11-7(14)5(10)3-12/h4-5,12H,1-3,9-10H2,(H,15,16)(H,11,13,14)/p+2/t4-,5+/m1/s1

AuxInfo 1/1/N:5,4,6,8,7,1,2,3,10,9,11,16,12,13,14,15/E:(15,16)/F:m/E:m/rA:32cCCCCCCCCN+N+NOOOO-OHHHHHHHHHHHHHHHH/rB:;;s1;s4;;s2s6;s3s5;s7;s8;s1s2;d1;d2;d3;s3;s6;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s16;s9;s10;/rC:;-1.5,.866,0;-.634,-3.0981,0;-.5,-.866,0;-1,-1.7321,0;-1.134,2.2321,0;-2,1.7321,0;-1.5,-2.5981,0;-2.866,1.2321,0;-2,-3.4641,0;-.5,.866,0;1,0,0;-2,0,0;.2321,-2.5981,0;-.634,-4.0981,0;-.2679,2.7321,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.884,1.799,0;-1.384,2.6651,0;-2.25,2.1651,0;-1.933,-2.3481,0;-3.116,1.6651,0;-2.616,.799,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.25,1.299,0;.1651,2.4821,0;-3.299,.9821,0;-2.25,-3.8971,0;

Duplicates ChEBI179447_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179447_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179447_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179447_s0_p7.sdf

Formula	C₈H₁₆N₃O₅
MW	234.23
InChIKey	XSBSFWZOXUFADP-LVLUYLSLNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-4.72
logP	-3.9018
PSA	158.98
MR	54.6355
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.08272
PM7_Total_Energy_ev	-3228.03996
PM7_Electronic_Energy_ev	-20472.70194
PM7_Dipole_Debye	11.56179
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.442
PM7_LUMO_Energy_ev	-3.499
PM7_COSMO_Area_square_ang	235.48
PM7_COSMO_Volue_cubic_ang	263.27
PM7_Electron_Affinity_ev	3.499
PM7_Ionization_Energy_ev	13.442
PM7_Energy_Gap_ev	9.943
PM7_Global_Hardness_ev	4.9715
PM7_Global_Softness_ev	0.2011465352509303
PM7_Chemical_Potential_ev	-8.4705
PM7_Electronigativity_ev	8.4705
PM7_Back_Donation_Energy_ev	-1.242875
PM7_Electrophilicity_ev	7.216068616111837
OPENEYE_Name	(2~{R})-2-azaniumyl-5-[[(2~{S})-2-azaniumyl-3-hydroxy-propanoyl]amino]-5-oxo-pentanoate
SMILES	C(=O)(CCC(C(=O)[O-])[NH3+])NC(=O)C(CO)[NH3+]
Canonical_SMILES	OC[C@@H](C(=O)NC(=O)CC[C@H](C(=O)O)[NH3+])[NH3+]
InChI	1/C8H15N3O5/c9-4(8(15)16)1-2-6(13)11-7(14)5(10)3-12/h4-5,12H,1-3,9-10H2,(H,15,16)(H,11,13,14)/p+1/fC8H16N3O5/h9-11H/q+1
InChI_3D	1S/C8H15N3O5/c9-4(8(15)16)1-2-6(13)11-7(14)5(10)3-12/h4-5,12H,1-3,9-10H2,(H,15,16)(H,11,13,14)/p+2/t4-,5+/m1/s1
AuxInfo	1/1/N:5,4,6,8,7,1,2,3,10,9,11,16,12,13,14,15/E:(15,16)/F:m/E:m/rA:32cCCCCCCCCN+N+NOOOO-OHHHHHHHHHHHHHHHH/rB:;;s1;s4;;s2s6;s3s5;s7;s8;s1s2;d1;d2;d3;s3;s6;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s16;s9;s10;/rC:;-1.5,.866,0;-.634,-3.0981,0;-.5,-.866,0;-1,-1.7321,0;-1.134,2.2321,0;-2,1.7321,0;-1.5,-2.5981,0;-2.866,1.2321,0;-2,-3.4641,0;-.5,.866,0;1,0,0;-2,0,0;.2321,-2.5981,0;-.634,-4.0981,0;-.2679,2.7321,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.884,1.799,0;-1.384,2.6651,0;-2.25,2.1651,0;-1.933,-2.3481,0;-3.116,1.6651,0;-2.616,.799,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.25,1.299,0;.1651,2.4821,0;-3.299,.9821,0;-2.25,-3.8971,0;
Duplicates	ChEBI179447_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179447_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179447_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179447_s0_p7.sdf