CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178676_s0_p7 (94791)

Formula C₁₁H₂₂N₃O₄

MW 260.31

InChIKey PFUZINYUQIJPNG-QUFFWIBINA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 40

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.77

logP -1.848

PSA 138.75

MR 67.8947

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.75803

PM7_Total_Energy_ev -3382.17457

PM7_Electronic_Energy_ev -23864.90945

PM7_Dipole_Debye 4.01133

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.102

PM7_LUMO_Energy_ev -3.402

PM7_COSMO_Area_square_ang 282.28

PM7_COSMO_Volue_cubic_ang 322.75

PM7_Electron_Affinity_ev 3.402

PM7_Ionization_Energy_ev 13.102

PM7_Energy_Gap_ev 9.7

PM7_Global_Hardness_ev 4.85

PM7_Global_Softness_ev 0.20618556701030927

PM7_Chemical_Potential_ev -8.252

PM7_Electronigativity_ev 8.252

PM7_Back_Donation_Energy_ev -1.2125

PM7_Electrophilicity_ev 7.020155051546392

OPENEYE_Name (2~{R})-2-azaniumyl-5-[[(2~{S},3~{R})-2-azaniumyl-3-methyl-pentanoyl]amino]-5-oxo-pentanoate

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

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

InChI 1/C11H21N3O4/c1-3-6(2)9(13)10(16)14-8(15)5-4-7(12)11(17)18/h6-7,9H,3-5,12-13H2,1-2H3,(H,17,18)(H,14,15,16)/p+1/fC11H22N3O4/h12-14H/q+1

InChI_3D 1S/C11H21N3O4/c1-3-6(2)9(13)10(16)14-8(15)5-4-7(12)11(17)18/h6-7,9H,3-5,12-13H2,1-2H3,(H,17,18)(H,14,15,16)/p+2/t6-,7-,9+/m1/s1

AuxInfo 1/1/N:4,5,7,8,6,11,10,1,9,2,3,13,12,14,15,16,17,18/E:(17,18)/F:m/E:m/rA:40cCCCCCCCCCCCN+N+NOOOO-HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s4;s6;s2;s3s8;s5s7s9;s9;s10;s1s2;d1;d2;d3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;s13;s13;s14;s12;s13;/rC:;-1.5,.866,0;-.634,-3.0981,0;-4.5981,.2321,0;-3.366,2.0981,0;-.5,-.866,0;-3.7321,.7321,0;-1,-1.7321,0;-2,1.7321,0;-1.5,-2.5981,0;-2.866,1.2321,0;-1.134,2.2321,0;-2,-3.4641,0;-.5,.866,0;1,0,0;-2,0,0;.2321,-2.5981,0;-.634,-4.0981,0;-4.3481,-.201,0;-4.8481,.6651,0;-5.0311,-.0179,0;-2.933,2.3481,0;-3.799,1.8481,0;-3.616,2.5311,0;-.933,-.616,0;-.067,-1.116,0;-3.9821,1.1651,0;-3.4821,.299,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.25,2.1651,0;-1.933,-2.3481,0;-2.616,.799,0;-1.384,2.6651,0;-.884,1.799,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.25,1.299,0;-.701,2.4821,0;-2.25,-3.8971,0;

Duplicates ChEBI178676_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178676_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178676_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178676_s0_p7.sdf

Formula	C₁₁H₂₂N₃O₄
MW	260.31
InChIKey	PFUZINYUQIJPNG-QUFFWIBINA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	40
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.77
logP	-1.848
PSA	138.75
MR	67.8947
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.75803
PM7_Total_Energy_ev	-3382.17457
PM7_Electronic_Energy_ev	-23864.90945
PM7_Dipole_Debye	4.01133
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.102
PM7_LUMO_Energy_ev	-3.402
PM7_COSMO_Area_square_ang	282.28
PM7_COSMO_Volue_cubic_ang	322.75
PM7_Electron_Affinity_ev	3.402
PM7_Ionization_Energy_ev	13.102
PM7_Energy_Gap_ev	9.7
PM7_Global_Hardness_ev	4.85
PM7_Global_Softness_ev	0.20618556701030927
PM7_Chemical_Potential_ev	-8.252
PM7_Electronigativity_ev	8.252
PM7_Back_Donation_Energy_ev	-1.2125
PM7_Electrophilicity_ev	7.020155051546392
OPENEYE_Name	(2~{R})-2-azaniumyl-5-[[(2~{S},3~{R})-2-azaniumyl-3-methyl-pentanoyl]amino]-5-oxo-pentanoate
SMILES	C(=O)(CCC(C(=O)[O-])[NH3+])NC(=O)C(C(C)CC)[NH3+]
Canonical_SMILES	CC[C@H]([C@@H](C(=O)NC(=O)CC[C@H](C(=O)O)[NH3+])[NH3+])C
InChI	1/C11H21N3O4/c1-3-6(2)9(13)10(16)14-8(15)5-4-7(12)11(17)18/h6-7,9H,3-5,12-13H2,1-2H3,(H,17,18)(H,14,15,16)/p+1/fC11H22N3O4/h12-14H/q+1
InChI_3D	1S/C11H21N3O4/c1-3-6(2)9(13)10(16)14-8(15)5-4-7(12)11(17)18/h6-7,9H,3-5,12-13H2,1-2H3,(H,17,18)(H,14,15,16)/p+2/t6-,7-,9+/m1/s1
AuxInfo	1/1/N:4,5,7,8,6,11,10,1,9,2,3,13,12,14,15,16,17,18/E:(17,18)/F:m/E:m/rA:40cCCCCCCCCCCCN+N+NOOOO-HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s4;s6;s2;s3s8;s5s7s9;s9;s10;s1s2;d1;d2;d3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;s13;s13;s14;s12;s13;/rC:;-1.5,.866,0;-.634,-3.0981,0;-4.5981,.2321,0;-3.366,2.0981,0;-.5,-.866,0;-3.7321,.7321,0;-1,-1.7321,0;-2,1.7321,0;-1.5,-2.5981,0;-2.866,1.2321,0;-1.134,2.2321,0;-2,-3.4641,0;-.5,.866,0;1,0,0;-2,0,0;.2321,-2.5981,0;-.634,-4.0981,0;-4.3481,-.201,0;-4.8481,.6651,0;-5.0311,-.0179,0;-2.933,2.3481,0;-3.799,1.8481,0;-3.616,2.5311,0;-.933,-.616,0;-.067,-1.116,0;-3.9821,1.1651,0;-3.4821,.299,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.25,2.1651,0;-1.933,-2.3481,0;-2.616,.799,0;-1.384,2.6651,0;-.884,1.799,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.25,1.299,0;-.701,2.4821,0;-2.25,-3.8971,0;
Duplicates	ChEBI178676_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178676_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178676_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178676_s0_p7.sdf