CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02267_p7 (2527)

Formula C₁₀H₁₇N₄O₆

MW 289.27

InChIKey KDZOASGQNOPSCU-KOPIPCLZNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 39

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 10

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -9.24

logP -1.4007

PSA 201.44

MR 69.6213

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -294.35589

PM7_Total_Energy_ev -3977.12111

PM7_Electronic_Energy_ev -27497.76716

PM7_Dipole_Debye 7.06117

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.262

PM7_LUMO_Energy_ev 2.931

PM7_COSMO_Area_square_ang 275.07

PM7_COSMO_Volue_cubic_ang 321.37

PM7_Electron_Affinity_ev -2.931

PM7_Ionization_Energy_ev 6.262

PM7_Energy_Gap_ev 9.193

PM7_Global_Hardness_ev 4.5965

PM7_Global_Softness_ev 0.21755683672359405

PM7_Chemical_Potential_ev -1.6655

PM7_Electronigativity_ev 1.6655

PM7_Back_Donation_Energy_ev -1.149125

PM7_Electrophilicity_ev 0.30173939410420975

OPENEYE_Name (2~{R})-2-[[(~{E})-amino-[(4~{S})-4-azaniumyl-4-carboxylato-butyl]iminio-methyl]amino]butanedioate

SMILES C(=O)(CC(C(=O)[O-])NC(=[NH+]CCCC(C(=O)[O-])[NH3+])N)[O-]

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

InChI 1/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/p-1/fC10H17N4O6/h11,13-14H,12H2/q-1

InChI_3D 1S/C10H19N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6,13-14H,1-4,11-12H2,(H,15,16)(H,17,18)(H,19,20)/p+1/b13-10+/t5-,6+/m0/s1

AuxInfo 1/1/N:6,7,8,5,10,9,1,3,2,4,13,12,11,14,15,18,17,20,16,19/E:(15,16)(17,18)(19,20)/F:m/E:m/rA:37cCCCCCCCCCCN+NN+NOOOO-O-O-HHHHHHHHHHHHHHHHH/rB:;;;s1;;s6;s6;s2s5;s3s7;w4s8;s4;s10;s4s9;d1;d2;d3;s1;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s13;s13;s14;s11;s13;/rC:;1.2321,-1.866,0;-5.634,-4.0981,0;-1.134,-2.2321,0;-.5,-.866,0;-3.634,-3.0981,0;-4.634,-3.0981,0;-2.634,-3.0981,0;.366,-1.366,0;-5.634,-3.0981,0;-1.634,-3.0981,0;-1.634,-1.366,0;-6.634,-3.0981,0;-.134,-2.2321,0;1,0,0;1.2321,-2.866,0;-4.7679,-4.5981,0;-.5,.866,0;2.0981,-1.366,0;-6.5,-4.5981,0;-.75,-1.299,0;-.933,-.616,0;-3.634,-3.5981,0;-3.634,-2.5981,0;-4.634,-2.5981,0;-4.634,-3.5981,0;-2.634,-3.5981,0;-2.634,-2.5981,0;.616,-.933,0;-5.634,-2.5981,0;-2.134,-1.366,0;-1.384,-.933,0;-6.634,-2.5981,0;-6.634,-3.5981,0;.116,-2.6651,0;-1.384,-3.5311,0;-7.134,-3.0981,0;

Duplicates DB02267_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02267_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02267_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02267_p7.sdf

Formula	C₁₀H₁₇N₄O₆
MW	289.27
InChIKey	KDZOASGQNOPSCU-KOPIPCLZNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	39
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	10
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-9.24
logP	-1.4007
PSA	201.44
MR	69.6213
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-294.35589
PM7_Total_Energy_ev	-3977.12111
PM7_Electronic_Energy_ev	-27497.76716
PM7_Dipole_Debye	7.06117
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.262
PM7_LUMO_Energy_ev	2.931
PM7_COSMO_Area_square_ang	275.07
PM7_COSMO_Volue_cubic_ang	321.37
PM7_Electron_Affinity_ev	-2.931
PM7_Ionization_Energy_ev	6.262
PM7_Energy_Gap_ev	9.193
PM7_Global_Hardness_ev	4.5965
PM7_Global_Softness_ev	0.21755683672359405
PM7_Chemical_Potential_ev	-1.6655
PM7_Electronigativity_ev	1.6655
PM7_Back_Donation_Energy_ev	-1.149125
PM7_Electrophilicity_ev	0.30173939410420975
OPENEYE_Name	(2~{R})-2-[[(~{E})-amino-[(4~{S})-4-azaniumyl-4-carboxylato-butyl]iminio-methyl]amino]butanedioate
SMILES	C(=O)(CC(C(=O)[O-])NC(=[NH+]CCCC(C(=O)[O-])[NH3+])N)[O-]
Canonical_SMILES	N/C(=[NH]CCC[C@@H](C(=O)O)[NH3+])/N[C@@H](C(=O)O)CC(=O)O
InChI	1/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/p-1/fC10H17N4O6/h11,13-14H,12H2/q-1
InChI_3D	1S/C10H19N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6,13-14H,1-4,11-12H2,(H,15,16)(H,17,18)(H,19,20)/p+1/b13-10+/t5-,6+/m0/s1
AuxInfo	1/1/N:6,7,8,5,10,9,1,3,2,4,13,12,11,14,15,18,17,20,16,19/E:(15,16)(17,18)(19,20)/F:m/E:m/rA:37cCCCCCCCCCCN+NN+NOOOO-O-O-HHHHHHHHHHHHHHHHH/rB:;;;s1;;s6;s6;s2s5;s3s7;w4s8;s4;s10;s4s9;d1;d2;d3;s1;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s13;s13;s14;s11;s13;/rC:;1.2321,-1.866,0;-5.634,-4.0981,0;-1.134,-2.2321,0;-.5,-.866,0;-3.634,-3.0981,0;-4.634,-3.0981,0;-2.634,-3.0981,0;.366,-1.366,0;-5.634,-3.0981,0;-1.634,-3.0981,0;-1.634,-1.366,0;-6.634,-3.0981,0;-.134,-2.2321,0;1,0,0;1.2321,-2.866,0;-4.7679,-4.5981,0;-.5,.866,0;2.0981,-1.366,0;-6.5,-4.5981,0;-.75,-1.299,0;-.933,-.616,0;-3.634,-3.5981,0;-3.634,-2.5981,0;-4.634,-2.5981,0;-4.634,-3.5981,0;-2.634,-3.5981,0;-2.634,-2.5981,0;.616,-.933,0;-5.634,-2.5981,0;-2.134,-1.366,0;-1.384,-.933,0;-6.634,-2.5981,0;-6.634,-3.5981,0;.116,-2.6651,0;-1.384,-3.5311,0;-7.134,-3.0981,0;
Duplicates	DB02267_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02267_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02267_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02267_p7.sdf