CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03645 (3927)

Formula C₂H₆NO₅P

MW 155.05

InChIKey LDKRAXXVBWHMRH-UXQYJXSCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.22

logP -0.9396

PSA 116.67

MR 26.4463

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.40179

PM7_Total_Energy_ev -2166.22316

PM7_Electronic_Energy_ev -8253.95603

PM7_Dipole_Debye 3.9278

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.713

PM7_LUMO_Energy_ev 0.069

PM7_COSMO_Area_square_ang 158.61

PM7_COSMO_Volue_cubic_ang 151.1

PM7_Electron_Affinity_ev -0.069

PM7_Ionization_Energy_ev 9.713

PM7_Energy_Gap_ev 9.782

PM7_Global_Hardness_ev 4.891

PM7_Global_Softness_ev 0.20445716622367613

PM7_Chemical_Potential_ev -4.822

PM7_Electronigativity_ev 4.822

PM7_Back_Donation_Energy_ev -1.22275

PM7_Electrophilicity_ev 2.3769867102841955

OPENEYE_Name [2-(hydroxyamino)-2-oxo-ethyl]phosphonic acid

SMILES C(=O)(CP(=O)(O)O)NO

Canonical_SMILES ONC(=O)CP(=O)(O)O

InChI 1/C2H6NO5P/c4-2(3-5)1-9(6,7)8/h5H,1H2,(H,3,4)(H2,6,7,8)/f/h3,6-7H

InChI_3D 1S/C2H6NO5P/c4-2(3-5)1-9(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/E:(6,7,8)/F:2,1,3,4,6,7,8,5,9/E:(6,7)/rA:15nCCNOOOOOPHHHHHH/rB:s1;s1;d1;;s3;;;s2d5s7s8;s2;s2;s3;s6;s7;s8;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-.134,-2.2321,0;0,1.7321,0;-1.866,-1.2321,0;-1.5,-2.5981,0;-1,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-1,.866,0;-.25,2.1651,0;-2.299,-1.4821,0;-1.25,-3.0311,0;

Duplicates DB03645

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03645.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03645.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03645.sdf

Formula	C₂H₆NO₅P
MW	155.05
InChIKey	LDKRAXXVBWHMRH-UXQYJXSCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.22
logP	-0.9396
PSA	116.67
MR	26.4463
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.40179
PM7_Total_Energy_ev	-2166.22316
PM7_Electronic_Energy_ev	-8253.95603
PM7_Dipole_Debye	3.9278
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.713
PM7_LUMO_Energy_ev	0.069
PM7_COSMO_Area_square_ang	158.61
PM7_COSMO_Volue_cubic_ang	151.1
PM7_Electron_Affinity_ev	-0.069
PM7_Ionization_Energy_ev	9.713
PM7_Energy_Gap_ev	9.782
PM7_Global_Hardness_ev	4.891
PM7_Global_Softness_ev	0.20445716622367613
PM7_Chemical_Potential_ev	-4.822
PM7_Electronigativity_ev	4.822
PM7_Back_Donation_Energy_ev	-1.22275
PM7_Electrophilicity_ev	2.3769867102841955
OPENEYE_Name	[2-(hydroxyamino)-2-oxo-ethyl]phosphonic acid
SMILES	C(=O)(CP(=O)(O)O)NO
Canonical_SMILES	ONC(=O)CP(=O)(O)O
InChI	1/C2H6NO5P/c4-2(3-5)1-9(6,7)8/h5H,1H2,(H,3,4)(H2,6,7,8)/f/h3,6-7H
InChI_3D	1S/C2H6NO5P/c4-2(3-5)1-9(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/E:(6,7,8)/F:2,1,3,4,6,7,8,5,9/E:(6,7)/rA:15nCCNOOOOOPHHHHHH/rB:s1;s1;d1;;s3;;;s2d5s7s8;s2;s2;s3;s6;s7;s8;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-.134,-2.2321,0;0,1.7321,0;-1.866,-1.2321,0;-1.5,-2.5981,0;-1,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-1,.866,0;-.25,2.1651,0;-2.299,-1.4821,0;-1.25,-3.0311,0;
Duplicates	DB03645
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03645.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03645.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03645.sdf