CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178189_s0_p7 (94333)

Formula C₉H₁₈N₃O₅

MW 248.26

InChIKey BTVBLYICTTUOEJ-MLZXVPKINA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 35

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

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 -4.19

logP -3.5133

PSA 158.98

MR 59.4425

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.97098

PM7_Total_Energy_ev -3377.6451

PM7_Electronic_Energy_ev -22895.20362

PM7_Dipole_Debye 6.57298

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.496

PM7_LUMO_Energy_ev -3.401

PM7_COSMO_Area_square_ang 244.69

PM7_COSMO_Volue_cubic_ang 286.49

PM7_Electron_Affinity_ev 3.401

PM7_Ionization_Energy_ev 13.496

PM7_Energy_Gap_ev 10.095

PM7_Global_Hardness_ev 5.0475

PM7_Global_Softness_ev 0.1981178801386825

PM7_Chemical_Potential_ev -8.4485

PM7_Electronigativity_ev 8.4485

PM7_Back_Donation_Energy_ev -1.261875

PM7_Electrophilicity_ev 7.070545047052996

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

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

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

InChI 1/C9H17N3O5/c1-4(13)7(11)8(15)12-6(14)3-2-5(10)9(16)17/h4-5,7,13H,2-3,10-11H2,1H3,(H,16,17)(H,12,14,15)/p+1/fC9H18N3O5/h10-12H/q+1

InChI_3D 1S/C9H17N3O5/c1-4(13)7(11)8(15)12-6(14)3-2-5(10)9(16)17/h4-5,7,13H,2-3,10-11H2,1H3,(H,16,17)(H,12,14,15)/p+2/t4-,5-,7-/m1/s1

AuxInfo 1/1/N:4,6,5,9,8,1,7,2,3,11,10,12,17,13,14,15,16/E:(16,17)/F:m/E:m/rA:35cCCCCCCCCCN+N+NOOOO-OHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2;s3s6;s4s7;s7;s8;s1s2;d1;d2;d3;s3;s9;s4;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;s11;s11;s12;s17;s10;s11;/rC:;0,1.7321,0;-.634,-3.0981,0;-2.2321,1.5981,0;-.5,-.866,0;-1,-1.7321,0;-.5,2.5981,0;-1.5,-2.5981,0;-1.366,2.0981,0;.366,3.0981,0;-2,-3.4641,0;-.5,.866,0;1,0,0;1,1.7321,0;.2321,-2.5981,0;-.634,-4.0981,0;-1.866,2.9641,0;-1.9821,1.1651,0;-2.4821,2.0311,0;-2.6651,1.3481,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.75,3.0311,0;-1.933,-2.3481,0;-1.116,1.6651,0;.116,3.5311,0;.616,2.6651,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1,.866,0;-2.366,2.9641,0;.799,3.3481,0;-2.25,-3.8971,0;

Duplicates ChEBI178189_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178189_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178189_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178189_s0_p7.sdf

Formula	C₉H₁₈N₃O₅
MW	248.26
InChIKey	BTVBLYICTTUOEJ-MLZXVPKINA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	35
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
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	-4.19
logP	-3.5133
PSA	158.98
MR	59.4425
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.97098
PM7_Total_Energy_ev	-3377.6451
PM7_Electronic_Energy_ev	-22895.20362
PM7_Dipole_Debye	6.57298
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.496
PM7_LUMO_Energy_ev	-3.401
PM7_COSMO_Area_square_ang	244.69
PM7_COSMO_Volue_cubic_ang	286.49
PM7_Electron_Affinity_ev	3.401
PM7_Ionization_Energy_ev	13.496
PM7_Energy_Gap_ev	10.095
PM7_Global_Hardness_ev	5.0475
PM7_Global_Softness_ev	0.1981178801386825
PM7_Chemical_Potential_ev	-8.4485
PM7_Electronigativity_ev	8.4485
PM7_Back_Donation_Energy_ev	-1.261875
PM7_Electrophilicity_ev	7.070545047052996
OPENEYE_Name	(2~{R})-2-azaniumyl-5-[[(2~{R},3~{R})-2-azaniumyl-3-hydroxy-butanoyl]amino]-5-oxo-pentanoate
SMILES	C(=O)(CCC(C(=O)[O-])[NH3+])NC(=O)C(C(C)O)[NH3+]
Canonical_SMILES	O=C(NC(=O)[C@@H]([C@H](O)C)[NH3+])CC[C@H](C(=O)O)[NH3+]
InChI	1/C9H17N3O5/c1-4(13)7(11)8(15)12-6(14)3-2-5(10)9(16)17/h4-5,7,13H,2-3,10-11H2,1H3,(H,16,17)(H,12,14,15)/p+1/fC9H18N3O5/h10-12H/q+1
InChI_3D	1S/C9H17N3O5/c1-4(13)7(11)8(15)12-6(14)3-2-5(10)9(16)17/h4-5,7,13H,2-3,10-11H2,1H3,(H,16,17)(H,12,14,15)/p+2/t4-,5-,7-/m1/s1
AuxInfo	1/1/N:4,6,5,9,8,1,7,2,3,11,10,12,17,13,14,15,16/E:(16,17)/F:m/E:m/rA:35cCCCCCCCCCN+N+NOOOO-OHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2;s3s6;s4s7;s7;s8;s1s2;d1;d2;d3;s3;s9;s4;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;s11;s11;s12;s17;s10;s11;/rC:;0,1.7321,0;-.634,-3.0981,0;-2.2321,1.5981,0;-.5,-.866,0;-1,-1.7321,0;-.5,2.5981,0;-1.5,-2.5981,0;-1.366,2.0981,0;.366,3.0981,0;-2,-3.4641,0;-.5,.866,0;1,0,0;1,1.7321,0;.2321,-2.5981,0;-.634,-4.0981,0;-1.866,2.9641,0;-1.9821,1.1651,0;-2.4821,2.0311,0;-2.6651,1.3481,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.75,3.0311,0;-1.933,-2.3481,0;-1.116,1.6651,0;.116,3.5311,0;.616,2.6651,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1,.866,0;-2.366,2.9641,0;.799,3.3481,0;-2.25,-3.8971,0;
Duplicates	ChEBI178189_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178189_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178189_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178189_s0_p7.sdf