CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195186 (108376)

Formula C₁₁H₁₉N₃O₆

MW 289.29

InChIKey JQGDXPPINNEUET-FZIKKVIWNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 41

Rotat_Bonds 15

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 9

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -4.56

logP -0.9542

PSA 163.6

MR 69.8749

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -302.09686

PM7_Total_Energy_ev -3940.68355

PM7_Electronic_Energy_ev -26916.66832

PM7_Dipole_Debye 11.29967

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.646

PM7_LUMO_Energy_ev 6.904

PM7_COSMO_Area_square_ang 288.55

PM7_COSMO_Volue_cubic_ang 337.85

PM7_Electron_Affinity_ev -6.904

PM7_Ionization_Energy_ev 2.646

PM7_Energy_Gap_ev 9.55

PM7_Global_Hardness_ev 4.775

PM7_Global_Softness_ev 0.2094240837696335

PM7_Chemical_Potential_ev 2.129

PM7_Electronigativity_ev -2.129

PM7_Back_Donation_Energy_ev -1.19375

PM7_Electrophilicity_ev 0.4746220942408377

OPENEYE_Name (2~{S})-2-[2-[(5~{S})-5-azaniumyl-5-carboxylato-pentyl]hydrazino]pentanedioate

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

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

InChI 1/C11H21N3O6/c12-7(10(17)18)3-1-2-6-13-14-8(11(19)20)4-5-9(15)16/h7-8,13-14H,1-6,12H2,(H,15,16)(H,17,18)(H,19,20)/p-2/fC11H19N3O6/h12H/q-2

InChI_3D 1S/C11H21N3O6/c12-7(10(17)18)3-1-2-6-13-14-8(11(19)20)4-5-9(15)16/h7-8,13-14H,1-6,12H2,(H,15,16)(H,17,18)(H,19,20)/p+1/t7-,8-/m0/s1

AuxInfo 1/1/N:6,7,8,5,4,9,11,10,1,3,2,14,12,13,15,18,17,20,16,19/E:(15,16)(17,18)(19,20)/F:m/E:m/rA:39cCCCCCCCCCCCNNN+O-O-O-OOOHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;;s6;s6;s7;s2s5;s3s8;s9;s10s12;s11;s1;s2;s3;d1;d2;d3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s14;/rC:;-2.366,-2.0981,0;-4.866,-8.1603,0;-.5,-.866,0;-1,-1.7321,0;-3,-6.9282,0;-2.5,-6.0622,0;-3.5,-7.7942,0;-2,-5.1962,0;-1.5,-2.5981,0;-4,-8.6603,0;-1.5,-4.3301,0;-2,-3.4641,0;-4.5,-9.5263,0;-.5,.866,0;-3.2321,-2.5981,0;-5.7321,-8.6603,0;1,0,0;-2.366,-1.0981,0;-4.866,-7.1603,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.567,-7.1782,0;-3.433,-6.6782,0;-2.933,-5.8122,0;-2.067,-6.3122,0;-3.067,-8.0442,0;-3.933,-7.5442,0;-2.433,-4.9462,0;-1.567,-5.4462,0;-1.067,-2.8481,0;-3.567,-8.9103,0;-1,-4.3301,0;-2.5,-3.4641,0;-4.067,-9.7763,0;-4.933,-9.2763,0;-4.75,-9.9593,0;

Duplicates ChEBI195186

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195186.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195186.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195186.sdf

Formula	C₁₁H₁₉N₃O₆
MW	289.29
InChIKey	JQGDXPPINNEUET-FZIKKVIWNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	41
Rotat_Bonds	15
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	9
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-4.56
logP	-0.9542
PSA	163.6
MR	69.8749
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-302.09686
PM7_Total_Energy_ev	-3940.68355
PM7_Electronic_Energy_ev	-26916.66832
PM7_Dipole_Debye	11.29967
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.646
PM7_LUMO_Energy_ev	6.904
PM7_COSMO_Area_square_ang	288.55
PM7_COSMO_Volue_cubic_ang	337.85
PM7_Electron_Affinity_ev	-6.904
PM7_Ionization_Energy_ev	2.646
PM7_Energy_Gap_ev	9.55
PM7_Global_Hardness_ev	4.775
PM7_Global_Softness_ev	0.2094240837696335
PM7_Chemical_Potential_ev	2.129
PM7_Electronigativity_ev	-2.129
PM7_Back_Donation_Energy_ev	-1.19375
PM7_Electrophilicity_ev	0.4746220942408377
OPENEYE_Name	(2~{S})-2-[2-[(5~{S})-5-azaniumyl-5-carboxylato-pentyl]hydrazino]pentanedioate
SMILES	C(=O)(CCC(C(=O)[O-])NNCCCCC(C(=O)[O-])[NH3+])[O-]
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)O)NNCCCC[C@@H](C(=O)O)[NH3+]
InChI	1/C11H21N3O6/c12-7(10(17)18)3-1-2-6-13-14-8(11(19)20)4-5-9(15)16/h7-8,13-14H,1-6,12H2,(H,15,16)(H,17,18)(H,19,20)/p-2/fC11H19N3O6/h12H/q-2
InChI_3D	1S/C11H21N3O6/c12-7(10(17)18)3-1-2-6-13-14-8(11(19)20)4-5-9(15)16/h7-8,13-14H,1-6,12H2,(H,15,16)(H,17,18)(H,19,20)/p+1/t7-,8-/m0/s1
AuxInfo	1/1/N:6,7,8,5,4,9,11,10,1,3,2,14,12,13,15,18,17,20,16,19/E:(15,16)(17,18)(19,20)/F:m/E:m/rA:39cCCCCCCCCCCCNNN+O-O-O-OOOHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;;s6;s6;s7;s2s5;s3s8;s9;s10s12;s11;s1;s2;s3;d1;d2;d3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s14;/rC:;-2.366,-2.0981,0;-4.866,-8.1603,0;-.5,-.866,0;-1,-1.7321,0;-3,-6.9282,0;-2.5,-6.0622,0;-3.5,-7.7942,0;-2,-5.1962,0;-1.5,-2.5981,0;-4,-8.6603,0;-1.5,-4.3301,0;-2,-3.4641,0;-4.5,-9.5263,0;-.5,.866,0;-3.2321,-2.5981,0;-5.7321,-8.6603,0;1,0,0;-2.366,-1.0981,0;-4.866,-7.1603,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.567,-7.1782,0;-3.433,-6.6782,0;-2.933,-5.8122,0;-2.067,-6.3122,0;-3.067,-8.0442,0;-3.933,-7.5442,0;-2.433,-4.9462,0;-1.567,-5.4462,0;-1.067,-2.8481,0;-3.567,-8.9103,0;-1,-4.3301,0;-2.5,-3.4641,0;-4.067,-9.7763,0;-4.933,-9.2763,0;-4.75,-9.9593,0;
Duplicates	ChEBI195186
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195186.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195186.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195186.sdf