CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02663_p7 (2943)

Formula C₅H₁₁NO₄P

MW 180.12

InChIKey IAJOBQBIJHVGMQ-DHUZIRLKNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 24

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.59

logP -1.0282

PSA 112.05

MR 41.7112

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -250.41322

PM7_Total_Energy_ev -2309.12775

PM7_Electronic_Energy_ev -11059.58954

PM7_Dipole_Debye 9.16248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.551

PM7_LUMO_Energy_ev 5.378

PM7_COSMO_Area_square_ang 187.74

PM7_COSMO_Volue_cubic_ang 193.46

PM7_Electron_Affinity_ev -5.378

PM7_Ionization_Energy_ev 5.551

PM7_Energy_Gap_ev 10.929

PM7_Global_Hardness_ev 5.4645

PM7_Global_Softness_ev 0.18299935950224175

PM7_Chemical_Potential_ev -0.0865

PM7_Electronigativity_ev 0.0865

PM7_Back_Donation_Energy_ev -1.366125

PM7_Electrophilicity_ev 0.0006846234788178241

OPENEYE_Name (2~{R})-2-azaniumyl-4-[methyl(oxido)phosphoryl]butanoate

SMILES C(=O)(C(CCP(=O)(C)[O-])[NH3+])[O-]

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

InChI 1/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)/p-1/fC5H11NO4P/h6H/q-1

InChI_3D 1S/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)/p+1/t4-/m1/s1

AuxInfo 1/1/N:2,3,4,5,1,6,7,9,8,10,11/E:(7,8)(9,10)/F:m/E:m/rA:22cCCCCCN+OOO-O-PHHHHHHHHHHH/rB:;;s3;s1s3;s5;d1;;s1;;s2s4d8s10;s2;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;/rC:;2.9641,-2.866,0;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;1.5981,-3.2321,0;-.5,.866,0;2.5981,-1.5,0;2.0981,-2.366,0;3.2141,-2.433,0;2.7141,-3.299,0;3.3971,-3.116,0;.116,-1.799,0;.616,-.933,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;

Duplicates DB02663_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02663_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02663_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02663_p7.sdf

Formula	C₅H₁₁NO₄P
MW	180.12
InChIKey	IAJOBQBIJHVGMQ-DHUZIRLKNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	24
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.59
logP	-1.0282
PSA	112.05
MR	41.7112
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-250.41322
PM7_Total_Energy_ev	-2309.12775
PM7_Electronic_Energy_ev	-11059.58954
PM7_Dipole_Debye	9.16248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.551
PM7_LUMO_Energy_ev	5.378
PM7_COSMO_Area_square_ang	187.74
PM7_COSMO_Volue_cubic_ang	193.46
PM7_Electron_Affinity_ev	-5.378
PM7_Ionization_Energy_ev	5.551
PM7_Energy_Gap_ev	10.929
PM7_Global_Hardness_ev	5.4645
PM7_Global_Softness_ev	0.18299935950224175
PM7_Chemical_Potential_ev	-0.0865
PM7_Electronigativity_ev	0.0865
PM7_Back_Donation_Energy_ev	-1.366125
PM7_Electrophilicity_ev	0.0006846234788178241
OPENEYE_Name	(2~{R})-2-azaniumyl-4-[methyl(oxido)phosphoryl]butanoate
SMILES	C(=O)(C(CCP(=O)(C)[O-])[NH3+])[O-]
Canonical_SMILES	OC(=O)[C@@H](CC[P@@](=O)(O)C)[NH3+]
InChI	1/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)/p-1/fC5H11NO4P/h6H/q-1
InChI_3D	1S/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)/p+1/t4-/m1/s1
AuxInfo	1/1/N:2,3,4,5,1,6,7,9,8,10,11/E:(7,8)(9,10)/F:m/E:m/rA:22cCCCCCN+OOO-O-PHHHHHHHHHHH/rB:;;s3;s1s3;s5;d1;;s1;;s2s4d8s10;s2;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;/rC:;2.9641,-2.866,0;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;1.5981,-3.2321,0;-.5,.866,0;2.5981,-1.5,0;2.0981,-2.366,0;3.2141,-2.433,0;2.7141,-3.299,0;3.3971,-3.116,0;.116,-1.799,0;.616,-.933,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;
Duplicates	DB02663_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02663_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02663_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02663_p7.sdf