CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03026 (3306)

Formula C₂H₆NO₆P

MW 171.05

InChIKey BAXHHWZKQZIJID-UXQYJXSCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.15

logP -1.008

PSA 125.9

MR 27.5313

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -288.39147

PM7_Total_Energy_ev -2462.03002

PM7_Electronic_Energy_ev -10041.63384

PM7_Dipole_Debye 4.25055

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.855

PM7_LUMO_Energy_ev -0.468

PM7_COSMO_Area_square_ang 164.41

PM7_COSMO_Volue_cubic_ang 158.52

PM7_Electron_Affinity_ev 0.468

PM7_Ionization_Energy_ev 9.855

PM7_Energy_Gap_ev 9.387

PM7_Global_Hardness_ev 4.6935

PM7_Global_Softness_ev 0.2130606157451795

PM7_Chemical_Potential_ev -5.1615

PM7_Electronigativity_ev 5.1615

PM7_Back_Donation_Energy_ev -1.173375

PM7_Electrophilicity_ev 2.838082694151486

OPENEYE_Name [2-(hydroxyamino)-2-oxo-ethyl] dihydrogen phosphate

SMILES C(=O)(COP(=O)(O)O)NO

Canonical_SMILES ONC(=O)COP(=O)(O)O

InChI 1/C2H6NO6P/c4-2(3-5)1-9-10(6,7)8/h5H,1H2,(H,3,4)(H2,6,7,8)/f/h3,6-7H

InChI_3D 1S/C2H6NO6P/c4-2(3-5)1-9-10(6,7)8/h5H,1H2,(H,3,4)(H2,6,7,8)

AuxInfo 1/1/N:2,1,3,4,6,5,7,8,9,10/E:(6,7,8)/F:2,1,3,4,6,7,8,5,9,10/E:(6,7)/rA:16nCCNOOOOOOPHHHHHH/rB:s1;s1;d1;;s3;;;s2;d5s7s8s9;s2;s2;s3;s6;s7;s8;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-2,-3.4641,0;0,1.7321,0;-2.366,-2.0981,0;-.634,-3.0981,0;-1,-1.7321,0;-1.5,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-1,.866,0;-.25,2.1651,0;-2.799,-2.3481,0;-.201,-2.8481,0;

Duplicates DB03026

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03026.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03026.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03026.sdf

Formula	C₂H₆NO₆P
MW	171.05
InChIKey	BAXHHWZKQZIJID-UXQYJXSCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.15
logP	-1.008
PSA	125.9
MR	27.5313
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-288.39147
PM7_Total_Energy_ev	-2462.03002
PM7_Electronic_Energy_ev	-10041.63384
PM7_Dipole_Debye	4.25055
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.855
PM7_LUMO_Energy_ev	-0.468
PM7_COSMO_Area_square_ang	164.41
PM7_COSMO_Volue_cubic_ang	158.52
PM7_Electron_Affinity_ev	0.468
PM7_Ionization_Energy_ev	9.855
PM7_Energy_Gap_ev	9.387
PM7_Global_Hardness_ev	4.6935
PM7_Global_Softness_ev	0.2130606157451795
PM7_Chemical_Potential_ev	-5.1615
PM7_Electronigativity_ev	5.1615
PM7_Back_Donation_Energy_ev	-1.173375
PM7_Electrophilicity_ev	2.838082694151486
OPENEYE_Name	[2-(hydroxyamino)-2-oxo-ethyl] dihydrogen phosphate
SMILES	C(=O)(COP(=O)(O)O)NO
Canonical_SMILES	ONC(=O)COP(=O)(O)O
InChI	1/C2H6NO6P/c4-2(3-5)1-9-10(6,7)8/h5H,1H2,(H,3,4)(H2,6,7,8)/f/h3,6-7H
InChI_3D	1S/C2H6NO6P/c4-2(3-5)1-9-10(6,7)8/h5H,1H2,(H,3,4)(H2,6,7,8)
AuxInfo	1/1/N:2,1,3,4,6,5,7,8,9,10/E:(6,7,8)/F:2,1,3,4,6,7,8,5,9,10/E:(6,7)/rA:16nCCNOOOOOOPHHHHHH/rB:s1;s1;d1;;s3;;;s2;d5s7s8s9;s2;s2;s3;s6;s7;s8;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-2,-3.4641,0;0,1.7321,0;-2.366,-2.0981,0;-.634,-3.0981,0;-1,-1.7321,0;-1.5,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-1,.866,0;-.25,2.1651,0;-2.799,-2.3481,0;-.201,-2.8481,0;
Duplicates	DB03026
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03026.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03026.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03026.sdf