CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01695 (1926)

Formula C₄H₁₀NO₅P

MW 183.1

InChIKey AKXSFRVADDCWTF-YDMWRICONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 8

Unbranched_Chain 3

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 -1.32

logP -0.1594

PSA 116.67

MR 36.0603

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -248.55869

PM7_Total_Energy_ev -2466.31925

PM7_Electronic_Energy_ev -10784.35068

PM7_Dipole_Debye 4.43664

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.734

PM7_LUMO_Energy_ev 0.359

PM7_COSMO_Area_square_ang 199.71

PM7_COSMO_Volue_cubic_ang 196.51

PM7_Electron_Affinity_ev -0.359

PM7_Ionization_Energy_ev 9.734

PM7_Energy_Gap_ev 10.093

PM7_Global_Hardness_ev 5.0465

PM7_Global_Softness_ev 0.19815713861091847

PM7_Chemical_Potential_ev -4.6875

PM7_Electronigativity_ev 4.6875

PM7_Back_Donation_Energy_ev -1.261625

PM7_Electrophilicity_ev 2.177019345090657

OPENEYE_Name [4-(hydroxyamino)-4-oxo-butyl]phosphonic acid

SMILES C(=O)(CCCP(=O)(O)O)NO

Canonical_SMILES ONC(=O)CCCP(=O)(O)O

InChI 1/C4H10NO5P/c6-4(5-7)2-1-3-11(8,9)10/h7H,1-3H2,(H,5,6)(H2,8,9,10)/f/h5,8-9H

InChI_3D 1S/C4H10NO5P/c6-4(5-7)2-1-3-11(8,9)10/h7H,1-3H2,(H,5,6)(H2,8,9,10)

AuxInfo 1/1/N:3,2,4,1,5,6,8,7,9,10,11/E:(8,9,10)/F:3,2,4,1,5,6,8,9,10,7,11/E:(8,9)/rA:21nCCCCNOOOOOPHHHHHHHHHH/rB:s1;s2;s3;s1;d1;;s5;;;s4d7s9s10;s2;s2;s3;s3;s4;s4;s5;s8;s9;s10;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;1,0,0;-1.134,-3.9641,0;0,1.7321,0;-2.866,-2.9641,0;-2.5,-4.3301,0;-2,-3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1,.866,0;-.25,2.1651,0;-3.299,-3.2141,0;-2.25,-4.7631,0;

Duplicates DB01695

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01695.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01695.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01695.sdf

Formula	C₄H₁₀NO₅P
MW	183.1
InChIKey	AKXSFRVADDCWTF-YDMWRICONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	8
Unbranched_Chain	3
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	-1.32
logP	-0.1594
PSA	116.67
MR	36.0603
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-248.55869
PM7_Total_Energy_ev	-2466.31925
PM7_Electronic_Energy_ev	-10784.35068
PM7_Dipole_Debye	4.43664
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.734
PM7_LUMO_Energy_ev	0.359
PM7_COSMO_Area_square_ang	199.71
PM7_COSMO_Volue_cubic_ang	196.51
PM7_Electron_Affinity_ev	-0.359
PM7_Ionization_Energy_ev	9.734
PM7_Energy_Gap_ev	10.093
PM7_Global_Hardness_ev	5.0465
PM7_Global_Softness_ev	0.19815713861091847
PM7_Chemical_Potential_ev	-4.6875
PM7_Electronigativity_ev	4.6875
PM7_Back_Donation_Energy_ev	-1.261625
PM7_Electrophilicity_ev	2.177019345090657
OPENEYE_Name	[4-(hydroxyamino)-4-oxo-butyl]phosphonic acid
SMILES	C(=O)(CCCP(=O)(O)O)NO
Canonical_SMILES	ONC(=O)CCCP(=O)(O)O
InChI	1/C4H10NO5P/c6-4(5-7)2-1-3-11(8,9)10/h7H,1-3H2,(H,5,6)(H2,8,9,10)/f/h5,8-9H
InChI_3D	1S/C4H10NO5P/c6-4(5-7)2-1-3-11(8,9)10/h7H,1-3H2,(H,5,6)(H2,8,9,10)
AuxInfo	1/1/N:3,2,4,1,5,6,8,7,9,10,11/E:(8,9,10)/F:3,2,4,1,5,6,8,9,10,7,11/E:(8,9)/rA:21nCCCCNOOOOOPHHHHHHHHHH/rB:s1;s2;s3;s1;d1;;s5;;;s4d7s9s10;s2;s2;s3;s3;s4;s4;s5;s8;s9;s10;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;1,0,0;-1.134,-3.9641,0;0,1.7321,0;-2.866,-2.9641,0;-2.5,-4.3301,0;-2,-3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1,.866,0;-.25,2.1651,0;-3.299,-3.2141,0;-2.25,-4.7631,0;
Duplicates	DB01695
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01695.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01695.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01695.sdf