CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01738_p7 (1973)

Formula C₂H₇NO₄P

MW 140.06

InChIKey SUHOOTKUPISOBE-QBLDNVINNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 17

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.11

logP -1.6624

PSA 104.21

MR 27.7652

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -229.94846

PM7_Total_Energy_ev -1885.80597

PM7_Electronic_Energy_ev -7428.08539

PM7_Dipole_Debye 10.04939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.215

PM7_LUMO_Energy_ev 5.629

PM7_COSMO_Area_square_ang 137.51

PM7_COSMO_Volue_cubic_ang 131.42

PM7_Electron_Affinity_ev -5.629

PM7_Ionization_Energy_ev 4.215

PM7_Energy_Gap_ev 9.844

PM7_Global_Hardness_ev 4.922

PM7_Global_Softness_ev 0.2031694433157253

PM7_Chemical_Potential_ev 0.707

PM7_Electronigativity_ev -0.707

PM7_Back_Donation_Energy_ev -1.2305

PM7_Electrophilicity_ev 0.05077702153596099

OPENEYE_Name 2-azaniumylethyl phosphate

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

Canonical_SMILES [NH3+]CCOP(=O)(O)O

InChI 1/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)/p-1/fC2H7NO4P/h3H/q-1

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,8/E:(4,5,6)/F:m/E:m/rA:15nCCN+OO-O-OPHHHHHHH/rB:s1;s1;;;;s2;d4s5s6s7;s1;s1;s2;s2;s3;s3;s3;/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,.5,0;1.5,0,0;1,-.5,0;

Duplicates DB01738_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01738_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01738_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01738_p7.sdf

Formula	C₂H₇NO₄P
MW	140.06
InChIKey	SUHOOTKUPISOBE-QBLDNVINNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	17
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.11
logP	-1.6624
PSA	104.21
MR	27.7652
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-229.94846
PM7_Total_Energy_ev	-1885.80597
PM7_Electronic_Energy_ev	-7428.08539
PM7_Dipole_Debye	10.04939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.215
PM7_LUMO_Energy_ev	5.629
PM7_COSMO_Area_square_ang	137.51
PM7_COSMO_Volue_cubic_ang	131.42
PM7_Electron_Affinity_ev	-5.629
PM7_Ionization_Energy_ev	4.215
PM7_Energy_Gap_ev	9.844
PM7_Global_Hardness_ev	4.922
PM7_Global_Softness_ev	0.2031694433157253
PM7_Chemical_Potential_ev	0.707
PM7_Electronigativity_ev	-0.707
PM7_Back_Donation_Energy_ev	-1.2305
PM7_Electrophilicity_ev	0.05077702153596099
OPENEYE_Name	2-azaniumylethyl phosphate
SMILES	C(COP(=O)([O-])[O-])[NH3+]
Canonical_SMILES	[NH3+]CCOP(=O)(O)O
InChI	1/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)/p-1/fC2H7NO4P/h3H/q-1
InChI_3D	1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8/E:(4,5,6)/F:m/E:m/rA:15nCCN+OO-O-OPHHHHHHH/rB:s1;s1;;;;s2;d4s5s6s7;s1;s1;s2;s2;s3;s3;s3;/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,.5,0;1.5,0,0;1,-.5,0;
Duplicates	DB01738_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01738_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01738_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01738_p7.sdf