CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03075 (3351)

Formula H₆NO₉P₃

MW 256.97

InChIKey PELPUMGXMYVGSQ-LMKNMVDENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -0.49

logP -0.7307

PSA 203.05

MR 37.8002

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -533.9132

PM7_Total_Energy_ev -3458.63135

PM7_Electronic_Energy_ev -15344.92755

PM7_Dipole_Debye 3.84344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.172

PM7_LUMO_Energy_ev -0.725

PM7_COSMO_Area_square_ang 199.57

PM7_COSMO_Volue_cubic_ang 210.1

PM7_Electron_Affinity_ev 0.725

PM7_Ionization_Energy_ev 9.172

PM7_Energy_Gap_ev 8.447

PM7_Global_Hardness_ev 4.2235

PM7_Global_Softness_ev 0.23677045104770925

PM7_Chemical_Potential_ev -4.9485

PM7_Electronigativity_ev 4.9485

PM7_Back_Donation_Energy_ev -1.055875

PM7_Electrophilicity_ev 2.898976234165976

OPENEYE_Name [[hydroxy(phosphonooxy)phosphoryl]amino]phosphonic acid

SMILES N(P(=O)(O)O)P(=O)(O)OP(=O)(O)O

Canonical_SMILES OP(=O)(N[P@](=O)(OP(=O)(O)O)O)O

InChI 1/H6NO9P3/c2-11(3,4)1-12(5,6)10-13(7,8)9/h(H2,7,8,9)(H4,1,2,3,4,5,6)/f/h1-3,5,7-8H

InChI_3D 1S/H6NO9P3/c2-11(3,4)1-12(5,6)10-13(7,8)9/h(H2,7,8,9)(H4,1,2,3,4,5,6)

AuxInfo 1/1/N:1,2,5,6,3,7,4,8,9,10,11,12,13/E:(2,3,4)(5,6)(7,8,9)/F:1,5,6,2,7,3,8,9,4,10,11,12,13/E:(2,3)(7,8)/rA:19cNOOOOOOOOOPPPHHHHHH/rB:;;;;;;;;;s1d2s5s6;s1d3s7s10;d4s8s9s10;s1;s5;s6;s7;s8;s9;/rC:;.366,-1.366,0;-1.366,.366,0;-2,3.4641,0;-1.366,-.366,0;-1,-1.7321,0;.366,1.366,0;-.634,3.0981,0;-2.366,2.0981,0;-1,1.7321,0;-.5,-.866,0;-.5,.866,0;-1.5,2.5981,0;.5,0,0;-1.799,-.616,0;-.75,-2.1651,0;.366,1.866,0;-.634,3.5981,0;-2.366,1.5981,0;

Duplicates DB03075

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03075.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03075.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03075.sdf

Formula	H₆NO₉P₃
MW	256.97
InChIKey	PELPUMGXMYVGSQ-LMKNMVDENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-0.49
logP	-0.7307
PSA	203.05
MR	37.8002
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-533.9132
PM7_Total_Energy_ev	-3458.63135
PM7_Electronic_Energy_ev	-15344.92755
PM7_Dipole_Debye	3.84344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.172
PM7_LUMO_Energy_ev	-0.725
PM7_COSMO_Area_square_ang	199.57
PM7_COSMO_Volue_cubic_ang	210.1
PM7_Electron_Affinity_ev	0.725
PM7_Ionization_Energy_ev	9.172
PM7_Energy_Gap_ev	8.447
PM7_Global_Hardness_ev	4.2235
PM7_Global_Softness_ev	0.23677045104770925
PM7_Chemical_Potential_ev	-4.9485
PM7_Electronigativity_ev	4.9485
PM7_Back_Donation_Energy_ev	-1.055875
PM7_Electrophilicity_ev	2.898976234165976
OPENEYE_Name	[[hydroxy(phosphonooxy)phosphoryl]amino]phosphonic acid
SMILES	N(P(=O)(O)O)P(=O)(O)OP(=O)(O)O
Canonical_SMILES	OP(=O)(N[P@](=O)(OP(=O)(O)O)O)O
InChI	1/H6NO9P3/c2-11(3,4)1-12(5,6)10-13(7,8)9/h(H2,7,8,9)(H4,1,2,3,4,5,6)/f/h1-3,5,7-8H
InChI_3D	1S/H6NO9P3/c2-11(3,4)1-12(5,6)10-13(7,8)9/h(H2,7,8,9)(H4,1,2,3,4,5,6)
AuxInfo	1/1/N:1,2,5,6,3,7,4,8,9,10,11,12,13/E:(2,3,4)(5,6)(7,8,9)/F:1,5,6,2,7,3,8,9,4,10,11,12,13/E:(2,3)(7,8)/rA:19cNOOOOOOOOOPPPHHHHHH/rB:;;;;;;;;;s1d2s5s6;s1d3s7s10;d4s8s9s10;s1;s5;s6;s7;s8;s9;/rC:;.366,-1.366,0;-1.366,.366,0;-2,3.4641,0;-1.366,-.366,0;-1,-1.7321,0;.366,1.366,0;-.634,3.0981,0;-2.366,2.0981,0;-1,1.7321,0;-.5,-.866,0;-.5,.866,0;-1.5,2.5981,0;.5,0,0;-1.799,-.616,0;-.75,-2.1651,0;.366,1.866,0;-.634,3.5981,0;-2.366,1.5981,0;
Duplicates	DB03075
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03075.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03075.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03075.sdf