CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02011_p7 (2263)

Formula C₇H₁₃N₂O₆P

MW 252.16

InChIKey FCIHAQFHXJOLIF-VUIZLUCPNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -5.17

logP -1.8535

PSA 161.38

MR 55.4887

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -321.47825

PM7_Total_Energy_ev -3358.39686

PM7_Electronic_Energy_ev -19863.29734

PM7_Dipole_Debye 5.19009

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.925

PM7_LUMO_Energy_ev 8.015

PM7_COSMO_Area_square_ang 229.54

PM7_COSMO_Volue_cubic_ang 263.51

PM7_Electron_Affinity_ev -8.015

PM7_Ionization_Energy_ev 1.925

PM7_Energy_Gap_ev 9.94

PM7_Global_Hardness_ev 4.97

PM7_Global_Softness_ev 0.2012072434607646

PM7_Chemical_Potential_ev 3.045

PM7_Electronigativity_ev -3.045

PM7_Back_Donation_Energy_ev -1.2425

PM7_Electrophilicity_ev 0.9327992957746479

OPENEYE_Name (2~{S})-2-azaniumyl-5-[(2-phosphonatoacetyl)amino]pentanoate

SMILES C(=O)(CP(=O)([O-])[O-])NCCCC(C(=O)[O-])[NH3+]

Canonical_SMILES O=C(CP(=O)(O)O)NCCC[C@@H](C(=O)O)[NH3+]

InChI 1/C7H15N2O6P/c8-5(7(11)12)2-1-3-9-6(10)4-16(13,14)15/h5H,1-4,8H2,(H,9,10)(H,11,12)(H2,13,14,15)/p-2/fC7H13N2O6P/h8-9H/q-2

InChI_3D 1S/C7H15N2O6P/c8-5(7(11)12)2-1-3-9-6(10)4-16(13,14)15/h5H,1-4,8H2,(H,9,10)(H,11,12)(H2,13,14,15)/p+1/t5-/m0/s1

AuxInfo 1/1/N:4,5,6,3,7,1,2,8,9,10,11,13,12,14,15,16/E:(11,12)(13,14,15)/F:m/E:m/rA:29cCCCCCCCN+NOOOO-O-O-PHHHHHHHHHHHHH/rB:;s1;;s4;s4;s2s5;s7;s1s6;d1;d2;;s2;;;s3d12s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s8;/rC:;-4.5,-.134,0;-.5,-.866,0;-2.5,.866,0;-3.5,.866,0;-1.5,.866,0;-4.5,.866,0;-5.5,.866,0;-.5,.866,0;1,0,0;-3.634,-.634,0;-.134,-2.2321,0;-5.366,-.634,0;-1.866,-1.2321,0;-1.5,-2.5981,0;-1,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-2.5,.366,0;-2.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-4.5,1.366,0;-5.5,1.366,0;-5.5,.366,0;-.25,1.299,0;-6,.866,0;

Duplicates DB02011_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02011_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02011_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02011_p7.sdf

Formula	C₇H₁₃N₂O₆P
MW	252.16
InChIKey	FCIHAQFHXJOLIF-VUIZLUCPNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-5.17
logP	-1.8535
PSA	161.38
MR	55.4887
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-321.47825
PM7_Total_Energy_ev	-3358.39686
PM7_Electronic_Energy_ev	-19863.29734
PM7_Dipole_Debye	5.19009
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.925
PM7_LUMO_Energy_ev	8.015
PM7_COSMO_Area_square_ang	229.54
PM7_COSMO_Volue_cubic_ang	263.51
PM7_Electron_Affinity_ev	-8.015
PM7_Ionization_Energy_ev	1.925
PM7_Energy_Gap_ev	9.94
PM7_Global_Hardness_ev	4.97
PM7_Global_Softness_ev	0.2012072434607646
PM7_Chemical_Potential_ev	3.045
PM7_Electronigativity_ev	-3.045
PM7_Back_Donation_Energy_ev	-1.2425
PM7_Electrophilicity_ev	0.9327992957746479
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[(2-phosphonatoacetyl)amino]pentanoate
SMILES	C(=O)(CP(=O)([O-])[O-])NCCCC(C(=O)[O-])[NH3+]
Canonical_SMILES	O=C(CP(=O)(O)O)NCCC[C@@H](C(=O)O)[NH3+]
InChI	1/C7H15N2O6P/c8-5(7(11)12)2-1-3-9-6(10)4-16(13,14)15/h5H,1-4,8H2,(H,9,10)(H,11,12)(H2,13,14,15)/p-2/fC7H13N2O6P/h8-9H/q-2
InChI_3D	1S/C7H15N2O6P/c8-5(7(11)12)2-1-3-9-6(10)4-16(13,14)15/h5H,1-4,8H2,(H,9,10)(H,11,12)(H2,13,14,15)/p+1/t5-/m0/s1
AuxInfo	1/1/N:4,5,6,3,7,1,2,8,9,10,11,13,12,14,15,16/E:(11,12)(13,14,15)/F:m/E:m/rA:29cCCCCCCCN+NOOOO-O-O-PHHHHHHHHHHHHH/rB:;s1;;s4;s4;s2s5;s7;s1s6;d1;d2;;s2;;;s3d12s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s8;/rC:;-4.5,-.134,0;-.5,-.866,0;-2.5,.866,0;-3.5,.866,0;-1.5,.866,0;-4.5,.866,0;-5.5,.866,0;-.5,.866,0;1,0,0;-3.634,-.634,0;-.134,-2.2321,0;-5.366,-.634,0;-1.866,-1.2321,0;-1.5,-2.5981,0;-1,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-2.5,.366,0;-2.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-4.5,1.366,0;-5.5,1.366,0;-5.5,.366,0;-.25,1.299,0;-6,.866,0;
Duplicates	DB02011_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02011_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02011_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02011_p7.sdf