CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01738_p0 (1972)

Formula C₂H₈NO₄P

MW 141.06

InChIKey SUHOOTKUPISOBE-NUMVZRSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.79

logP -0.2453

PSA 102.59

MR 26.5075

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -238.48551

PM7_Total_Energy_ev -1899.57794

PM7_Electronic_Energy_ev -7157.01296

PM7_Dipole_Debye 1.71359

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.819

PM7_LUMO_Energy_ev -0.338

PM7_COSMO_Area_square_ang 157.74

PM7_COSMO_Volue_cubic_ang 145.94

PM7_Electron_Affinity_ev 0.338

PM7_Ionization_Energy_ev 9.819

PM7_Energy_Gap_ev 9.481

PM7_Global_Hardness_ev 4.7405

PM7_Global_Softness_ev 0.21094821221390148

PM7_Chemical_Potential_ev -5.0785

PM7_Electronigativity_ev 5.0785

PM7_Back_Donation_Energy_ev -1.185125

PM7_Electrophilicity_ev 2.7202997837780827

OPENEYE_Name 2-aminoethyl dihydrogen phosphate

SMILES C(COP(=O)(O)O)N

Canonical_SMILES NCCOP(=O)(O)O

InChI 1/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)/f/h4-5H

InChI_3D 1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8/E:(4,5,6)/F:1,2,3,5,6,4,7,8/E:(4,5)/rA:16nCCNOOOOPHHHHHHHH/rB:s1;s1;;;;s2;d4s5s6s7;s1;s1;s2;s2;s3;s3;s5;s6;/rC:;1,0,0;-1,0,0;4,0,0;3,-1,0;3,1,0;2,0,0;3,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1.25,-.433,0;-1.25,.433,0;3.433,-1.25,0;2.567,1.25,0;

Duplicates DB01738_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01738_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01738_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01738_p0.sdf

Formula	C₂H₈NO₄P
MW	141.06
InChIKey	SUHOOTKUPISOBE-NUMVZRSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.79
logP	-0.2453
PSA	102.59
MR	26.5075
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-238.48551
PM7_Total_Energy_ev	-1899.57794
PM7_Electronic_Energy_ev	-7157.01296
PM7_Dipole_Debye	1.71359
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.819
PM7_LUMO_Energy_ev	-0.338
PM7_COSMO_Area_square_ang	157.74
PM7_COSMO_Volue_cubic_ang	145.94
PM7_Electron_Affinity_ev	0.338
PM7_Ionization_Energy_ev	9.819
PM7_Energy_Gap_ev	9.481
PM7_Global_Hardness_ev	4.7405
PM7_Global_Softness_ev	0.21094821221390148
PM7_Chemical_Potential_ev	-5.0785
PM7_Electronigativity_ev	5.0785
PM7_Back_Donation_Energy_ev	-1.185125
PM7_Electrophilicity_ev	2.7202997837780827
OPENEYE_Name	2-aminoethyl dihydrogen phosphate
SMILES	C(COP(=O)(O)O)N
Canonical_SMILES	NCCOP(=O)(O)O
InChI	1/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)/f/h4-5H
InChI_3D	1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8/E:(4,5,6)/F:1,2,3,5,6,4,7,8/E:(4,5)/rA:16nCCNOOOOPHHHHHHHH/rB:s1;s1;;;;s2;d4s5s6s7;s1;s1;s2;s2;s3;s3;s5;s6;/rC:;1,0,0;-1,0,0;4,0,0;3,-1,0;3,1,0;2,0,0;3,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1.25,-.433,0;-1.25,.433,0;3.433,-1.25,0;2.567,1.25,0;
Duplicates	DB01738_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01738_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01738_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01738_p0.sdf