CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01805_s0_p7 (2032)

Formula C₆H₁₃NO₆P

MW 226.15

InChIKey DALHHSOTZKMXMV-MRGWYMSZNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.65

logP -0.7765

PSA 130.51

MR 48.6882

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -376.32364

PM7_Total_Energy_ev -3051.4203

PM7_Electronic_Energy_ev -16342.54055

PM7_Dipole_Debye 6.58101

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.983

PM7_LUMO_Energy_ev 3.834

PM7_COSMO_Area_square_ang 228.46

PM7_COSMO_Volue_cubic_ang 242.14

PM7_Electron_Affinity_ev -3.834

PM7_Ionization_Energy_ev 5.983

PM7_Energy_Gap_ev 9.817

PM7_Global_Hardness_ev 4.9085

PM7_Global_Softness_ev 0.20372822654578793

PM7_Chemical_Potential_ev -1.0745

PM7_Electronigativity_ev 1.0745

PM7_Back_Donation_Energy_ev -1.227125

PM7_Electrophilicity_ev 0.11760723744524804

OPENEYE_Name (2~{S})-2-azaniumyl-3-[isopropoxy(oxido)phosphoryl]oxy-propanoate

SMILES C(=O)(C(COP(=O)([O-])OC(C)C)[NH3+])[O-]

Canonical_SMILES [NH3+][C@H](C(=O)O)CO[P@](=O)(OC(C)C)O

InChI 1/C6H14NO6P/c1-4(2)13-14(10,11)12-3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)(H,10,11)/p-1/fC6H13NO6P/h7H/q-1

InChI_3D 1S/C6H14NO6P/c1-4(2)13-14(10,11)12-3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)(H,10,11)/p+1/t5-/m0/s1

AuxInfo 1/1/N:2,3,4,6,5,1,7,8,10,9,11,12,13,14/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:27cCCCCCCN+OOO-O-OOPHHHHHHHHHHHHH/rB:;;;s1s4;s2s3;s5;d1;;s1;;s4;s6;d9s11s12s13;s2;s2;s2;s3;s3;s3;s4;s4;s5;s6;s7;s7;s7;/rC:;-5.3301,.7679,0;-4.3301,2.5,0;-1.366,-.366,0;-.5,-.866,0;-4.8301,1.634,0;.366,-1.366,0;1,0,0;-3.5981,-.2321,0;-.5,.866,0;-2.5981,1.5,0;-2.2321,.134,0;-3.9641,1.134,0;-3.0981,.634,0;-5.7631,1.0179,0;-4.8971,.5179,0;-5.5801,.3349,0;-3.8971,2.25,0;-4.7631,2.75,0;-4.0801,2.933,0;-1.116,.067,0;-1.616,-.799,0;-.75,-1.299,0;-5.2631,1.884,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;

Duplicates DB01805_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01805_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01805_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01805_s0_p7.sdf

Formula	C₆H₁₃NO₆P
MW	226.15
InChIKey	DALHHSOTZKMXMV-MRGWYMSZNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.65
logP	-0.7765
PSA	130.51
MR	48.6882
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-376.32364
PM7_Total_Energy_ev	-3051.4203
PM7_Electronic_Energy_ev	-16342.54055
PM7_Dipole_Debye	6.58101
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.983
PM7_LUMO_Energy_ev	3.834
PM7_COSMO_Area_square_ang	228.46
PM7_COSMO_Volue_cubic_ang	242.14
PM7_Electron_Affinity_ev	-3.834
PM7_Ionization_Energy_ev	5.983
PM7_Energy_Gap_ev	9.817
PM7_Global_Hardness_ev	4.9085
PM7_Global_Softness_ev	0.20372822654578793
PM7_Chemical_Potential_ev	-1.0745
PM7_Electronigativity_ev	1.0745
PM7_Back_Donation_Energy_ev	-1.227125
PM7_Electrophilicity_ev	0.11760723744524804
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[isopropoxy(oxido)phosphoryl]oxy-propanoate
SMILES	C(=O)(C(COP(=O)([O-])OC(C)C)[NH3+])[O-]
Canonical_SMILES	[NH3+][C@H](C(=O)O)CO[P@](=O)(OC(C)C)O
InChI	1/C6H14NO6P/c1-4(2)13-14(10,11)12-3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)(H,10,11)/p-1/fC6H13NO6P/h7H/q-1
InChI_3D	1S/C6H14NO6P/c1-4(2)13-14(10,11)12-3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)(H,10,11)/p+1/t5-/m0/s1
AuxInfo	1/1/N:2,3,4,6,5,1,7,8,10,9,11,12,13,14/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:27cCCCCCCN+OOO-O-OOPHHHHHHHHHHHHH/rB:;;;s1s4;s2s3;s5;d1;;s1;;s4;s6;d9s11s12s13;s2;s2;s2;s3;s3;s3;s4;s4;s5;s6;s7;s7;s7;/rC:;-5.3301,.7679,0;-4.3301,2.5,0;-1.366,-.366,0;-.5,-.866,0;-4.8301,1.634,0;.366,-1.366,0;1,0,0;-3.5981,-.2321,0;-.5,.866,0;-2.5981,1.5,0;-2.2321,.134,0;-3.9641,1.134,0;-3.0981,.634,0;-5.7631,1.0179,0;-4.8971,.5179,0;-5.5801,.3349,0;-3.8971,2.25,0;-4.7631,2.75,0;-4.0801,2.933,0;-1.116,.067,0;-1.616,-.799,0;-.75,-1.299,0;-5.2631,1.884,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;
Duplicates	DB01805_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01805_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01805_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01805_s0_p7.sdf