CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02845 (3115)

Formula CH₅O₂P

MW 80.02

InChIKey BCDIWLCKOCHCIH-QEZKKOIZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 9

Number_Heavy_Atoms 4

Number_Rings 0

Number_Bonds 8

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.06

logP 0.0832

PSA 60.77

MR 17.0843

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.37419

PM7_Total_Energy_ev -958.32519

PM7_Electronic_Energy_ev -2447.4859

PM7_Dipole_Debye 3.8337

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.877

PM7_LUMO_Energy_ev 0.159

PM7_COSMO_Area_square_ang 102.64

PM7_COSMO_Volue_cubic_ang 87.28

PM7_Electron_Affinity_ev -0.159

PM7_Ionization_Energy_ev 9.877

PM7_Energy_Gap_ev 10.036

PM7_Global_Hardness_ev 5.018

PM7_Global_Softness_ev 0.1992825827022718

PM7_Chemical_Potential_ev -4.859

PM7_Electronigativity_ev 4.859

PM7_Back_Donation_Energy_ev -1.2545

PM7_Electrophilicity_ev 2.352519031486648

OPENEYE_Name methylphosphinic acid

SMILES CP(=O)O

Canonical_SMILES C[P@H](=O)O

InChI 1/CH5O2P/c1-4(2)3/h4H,1H3,(H,2,3)/f/h2H

InChI_3D 1S/CH5O2P/c1-4(2)3/h4H,1H3,(H,2,3)

AuxInfo 1/1/N:1,2,3,4/E:(2,3)/F:1,3,2,4/CRV:4.5/rA:9cCOOPHHHHH/rB:;;s1d2s3;s1;s1;s1;s3;s4;/rC:;-1,1,0;0,2,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;-.433,2.25,0;.5,1,0;

Duplicates DB02845

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02845.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02845.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02845.sdf

Formula	CH₅O₂P
MW	80.02
InChIKey	BCDIWLCKOCHCIH-QEZKKOIZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	9
Number_Heavy_Atoms	4
Number_Rings	0
Number_Bonds	8
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.06
logP	0.0832
PSA	60.77
MR	17.0843
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.37419
PM7_Total_Energy_ev	-958.32519
PM7_Electronic_Energy_ev	-2447.4859
PM7_Dipole_Debye	3.8337
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.877
PM7_LUMO_Energy_ev	0.159
PM7_COSMO_Area_square_ang	102.64
PM7_COSMO_Volue_cubic_ang	87.28
PM7_Electron_Affinity_ev	-0.159
PM7_Ionization_Energy_ev	9.877
PM7_Energy_Gap_ev	10.036
PM7_Global_Hardness_ev	5.018
PM7_Global_Softness_ev	0.1992825827022718
PM7_Chemical_Potential_ev	-4.859
PM7_Electronigativity_ev	4.859
PM7_Back_Donation_Energy_ev	-1.2545
PM7_Electrophilicity_ev	2.352519031486648
OPENEYE_Name	methylphosphinic acid
SMILES	CP(=O)O
Canonical_SMILES	C[P@H](=O)O
InChI	1/CH5O2P/c1-4(2)3/h4H,1H3,(H,2,3)/f/h2H
InChI_3D	1S/CH5O2P/c1-4(2)3/h4H,1H3,(H,2,3)
AuxInfo	1/1/N:1,2,3,4/E:(2,3)/F:1,3,2,4/CRV:4.5/rA:9cCOOPHHHHH/rB:;;s1d2s3;s1;s1;s1;s3;s4;/rC:;-1,1,0;0,2,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;-.433,2.25,0;.5,1,0;
Duplicates	DB02845
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02845.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02845.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02845.sdf