CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04207_p7 (4516)

Formula C₁₁H₁₉N₂O₆

MW 275.28

InChIKey ZDGJAHTZVHVLOT-ZEXUCOLVNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 41

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 40

Rotat_Bonds 14

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -4.72

logP -2.2668

PSA 156.15

MR 68.3309

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -318.6861

PM7_Total_Energy_ev -3754.86765

PM7_Electronic_Energy_ev -25273.4825

PM7_Dipole_Debye 7.03069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.573

PM7_LUMO_Energy_ev 2.981

PM7_COSMO_Area_square_ang 279.22

PM7_COSMO_Volue_cubic_ang 318.88

PM7_Electron_Affinity_ev -2.981

PM7_Ionization_Energy_ev 6.573

PM7_Energy_Gap_ev 9.554

PM7_Global_Hardness_ev 4.777

PM7_Global_Softness_ev 0.20933640360058614

PM7_Chemical_Potential_ev -1.796

PM7_Electronigativity_ev 1.796

PM7_Back_Donation_Energy_ev -1.19425

PM7_Electrophilicity_ev 0.33761942641825415

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

SMILES C(=O)(CCC(C(=O)[O-])[NH2+]CCCCC(C(=O)[O-])[NH3+])[O-]

Canonical_SMILES OC(=O)CC[C@@H](C(=O)O)[NH2+]CCCC[C@@H](C(=O)O)[NH3+]

InChI 1/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/p-1/fC11H19N2O6/h12-13H/q-1

InChI_3D 1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/p+2/t7-,8-/m0/s1

AuxInfo 1/1/N:6,7,8,5,4,9,11,10,1,3,2,12,13,14,17,16,19,15,18/E:(14,15)(16,17)(18,19)/F:m/E:m/rA:38cCCCCCCCCCCCN+N+OOOO-O-O-HHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;;s6;s6;s7;s2s5;s3s8;s11;s9s10;d1;d2;d3;s1;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s12;s13;/rC:;-.634,-3.0981,0;-3.634,-8.2942,0;-.5,-.866,0;-1,-1.7321,0;-3.5,-6.0622,0;-3,-5.1962,0;-4,-6.9282,0;-2.5,-4.3301,0;-1.5,-2.5981,0;-4.5,-7.7942,0;-5,-8.6603,0;-2,-3.4641,0;1,0,0;.2321,-2.5981,0;-2.7679,-7.7942,0;-.5,.866,0;-.634,-4.0981,0;-3.634,-9.2942,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.933,-2.3481,0;-4.933,-7.5442,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-1.567,-3.7141,0;-5.25,-9.0933,0;-2.433,-3.2141,0;

Duplicates DB04207_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04207_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04207_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04207_p7.sdf

Formula	C₁₁H₁₉N₂O₆
MW	275.28
InChIKey	ZDGJAHTZVHVLOT-ZEXUCOLVNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	41
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	40
Rotat_Bonds	14
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-4.72
logP	-2.2668
PSA	156.15
MR	68.3309
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-318.6861
PM7_Total_Energy_ev	-3754.86765
PM7_Electronic_Energy_ev	-25273.4825
PM7_Dipole_Debye	7.03069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.573
PM7_LUMO_Energy_ev	2.981
PM7_COSMO_Area_square_ang	279.22
PM7_COSMO_Volue_cubic_ang	318.88
PM7_Electron_Affinity_ev	-2.981
PM7_Ionization_Energy_ev	6.573
PM7_Energy_Gap_ev	9.554
PM7_Global_Hardness_ev	4.777
PM7_Global_Softness_ev	0.20933640360058614
PM7_Chemical_Potential_ev	-1.796
PM7_Electronigativity_ev	1.796
PM7_Back_Donation_Energy_ev	-1.19425
PM7_Electrophilicity_ev	0.33761942641825415
OPENEYE_Name	(2~{S})-2-[[(5~{S})-5-azaniumyl-5-carboxylato-pentyl]ammonio]pentanedioate
SMILES	C(=O)(CCC(C(=O)[O-])[NH2+]CCCCC(C(=O)[O-])[NH3+])[O-]
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)O)[NH2+]CCCC[C@@H](C(=O)O)[NH3+]
InChI	1/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/p-1/fC11H19N2O6/h12-13H/q-1
InChI_3D	1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/p+2/t7-,8-/m0/s1
AuxInfo	1/1/N:6,7,8,5,4,9,11,10,1,3,2,12,13,14,17,16,19,15,18/E:(14,15)(16,17)(18,19)/F:m/E:m/rA:38cCCCCCCCCCCCN+N+OOOO-O-O-HHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;;s6;s6;s7;s2s5;s3s8;s11;s9s10;d1;d2;d3;s1;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s12;s13;/rC:;-.634,-3.0981,0;-3.634,-8.2942,0;-.5,-.866,0;-1,-1.7321,0;-3.5,-6.0622,0;-3,-5.1962,0;-4,-6.9282,0;-2.5,-4.3301,0;-1.5,-2.5981,0;-4.5,-7.7942,0;-5,-8.6603,0;-2,-3.4641,0;1,0,0;.2321,-2.5981,0;-2.7679,-7.7942,0;-.5,.866,0;-.634,-4.0981,0;-3.634,-9.2942,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.933,-2.3481,0;-4.933,-7.5442,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-1.567,-3.7141,0;-5.25,-9.0933,0;-2.433,-3.2141,0;
Duplicates	DB04207_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04207_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04207_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04207_p7.sdf