CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181412_p7 (96970)

Formula C₁₁H₁₉N₃O₆

MW 289.29

InChIKey SPLUHYDIQKURQW-BAINRFMONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 40

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -6.19

logP -3.078

PSA 167.26

MR 69.7608

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.49177

PM7_Total_Energy_ev -3937.70035

PM7_Electronic_Energy_ev -28301.25975

PM7_Dipole_Debye 10.61215

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.837

PM7_LUMO_Energy_ev -0.356

PM7_COSMO_Area_square_ang 280.49

PM7_COSMO_Volue_cubic_ang 331.24

PM7_Electron_Affinity_ev 0.356

PM7_Ionization_Energy_ev 8.837

PM7_Energy_Gap_ev 8.481

PM7_Global_Hardness_ev 4.2405

PM7_Global_Softness_ev 0.23582124749439926

PM7_Chemical_Potential_ev -4.5965

PM7_Electronigativity_ev 4.5965

PM7_Back_Donation_Energy_ev -1.060125

PM7_Electrophilicity_ev 2.4911935208112252

OPENEYE_Name (2~{S})-2-azaniumyl-5-[[(2~{S})-2-azaniumylbutanoyl]-(carboxylatomethyl)amino]-5-oxo-pentanoate

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

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

InChI 1/C11H19N3O6/c1-2-6(12)10(18)14(5-9(16)17)8(15)4-3-7(13)11(19)20/h6-7H,2-5,12-13H2,1H3,(H,16,17)(H,19,20)/f/h12-13H

InChI_3D 1S/C11H19N3O6/c1-2-6(12)10(18)14(5-9(16)17)8(15)4-3-7(13)11(19)20/h6-7H,2-5,12-13H2,1H3,(H,16,17)(H,19,20)/p+2/t6-,7-/m0/s1

AuxInfo 1/1/N:5,8,9,6,7,10,11,1,3,2,4,12,13,14,15,17,19,16,18,20/E:(16,17)(19,20)/F:m/E:m/rA:39cCCCCCCCCCCCN+N+NOOOOO-O-HHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s3;s5;s6;s2s8;s4s9;s10;s11;s1s2s7;d1;d2;d3;d4;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s12;s13;/rC:;-1.5,.866,0;.5,2.5981,0;-.634,-3.0981,0;-3.7321,.7321,0;-.5,-.866,0;0,1.7321,0;-2.866,1.2321,0;-1,-1.7321,0;-2,1.7321,0;-1.5,-2.5981,0;-2.5,2.5981,0;-2,-3.4641,0;-.5,.866,0;1,0,0;-2,0,0;1.5,2.5981,0;.2321,-2.5981,0;0,3.4641,0;-.634,-4.0981,0;-3.9821,1.1651,0;-3.4821,.299,0;-4.1651,.4821,0;-.933,-.616,0;-.067,-1.116,0;.433,1.4821,0;-.433,1.9821,0;-3.116,1.6651,0;-2.616,.799,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.567,1.9821,0;-1.933,-2.3481,0;-2.933,2.3481,0;-2.067,2.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.75,3.0311,0;-2.25,-3.8971,0;

Duplicates ChEBI181412_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181412_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181412_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181412_p7.sdf

Formula	C₁₁H₁₉N₃O₆
MW	289.29
InChIKey	SPLUHYDIQKURQW-BAINRFMONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	40
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-6.19
logP	-3.078
PSA	167.26
MR	69.7608
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.49177
PM7_Total_Energy_ev	-3937.70035
PM7_Electronic_Energy_ev	-28301.25975
PM7_Dipole_Debye	10.61215
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.837
PM7_LUMO_Energy_ev	-0.356
PM7_COSMO_Area_square_ang	280.49
PM7_COSMO_Volue_cubic_ang	331.24
PM7_Electron_Affinity_ev	0.356
PM7_Ionization_Energy_ev	8.837
PM7_Energy_Gap_ev	8.481
PM7_Global_Hardness_ev	4.2405
PM7_Global_Softness_ev	0.23582124749439926
PM7_Chemical_Potential_ev	-4.5965
PM7_Electronigativity_ev	4.5965
PM7_Back_Donation_Energy_ev	-1.060125
PM7_Electrophilicity_ev	2.4911935208112252
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[[(2~{S})-2-azaniumylbutanoyl]-(carboxylatomethyl)amino]-5-oxo-pentanoate
SMILES	C(=O)(CCC(C(=O)[O-])[NH3+])N(C(=O)C(CC)[NH3+])CC(=O)[O-]
Canonical_SMILES	CC[C@@H](C(=O)N(C(=O)CC[C@@H](C(=O)O)[NH3+])CC(=O)O)[NH3+]
InChI	1/C11H19N3O6/c1-2-6(12)10(18)14(5-9(16)17)8(15)4-3-7(13)11(19)20/h6-7H,2-5,12-13H2,1H3,(H,16,17)(H,19,20)/f/h12-13H
InChI_3D	1S/C11H19N3O6/c1-2-6(12)10(18)14(5-9(16)17)8(15)4-3-7(13)11(19)20/h6-7H,2-5,12-13H2,1H3,(H,16,17)(H,19,20)/p+2/t6-,7-/m0/s1
AuxInfo	1/1/N:5,8,9,6,7,10,11,1,3,2,4,12,13,14,15,17,19,16,18,20/E:(16,17)(19,20)/F:m/E:m/rA:39cCCCCCCCCCCCN+N+NOOOOO-O-HHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s3;s5;s6;s2s8;s4s9;s10;s11;s1s2s7;d1;d2;d3;d4;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s12;s13;/rC:;-1.5,.866,0;.5,2.5981,0;-.634,-3.0981,0;-3.7321,.7321,0;-.5,-.866,0;0,1.7321,0;-2.866,1.2321,0;-1,-1.7321,0;-2,1.7321,0;-1.5,-2.5981,0;-2.5,2.5981,0;-2,-3.4641,0;-.5,.866,0;1,0,0;-2,0,0;1.5,2.5981,0;.2321,-2.5981,0;0,3.4641,0;-.634,-4.0981,0;-3.9821,1.1651,0;-3.4821,.299,0;-4.1651,.4821,0;-.933,-.616,0;-.067,-1.116,0;.433,1.4821,0;-.433,1.9821,0;-3.116,1.6651,0;-2.616,.799,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.567,1.9821,0;-1.933,-2.3481,0;-2.933,2.3481,0;-2.067,2.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.75,3.0311,0;-2.25,-3.8971,0;
Duplicates	ChEBI181412_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181412_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181412_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181412_p7.sdf