CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02897 (3174)

Formula C₂H₅O₅P

MW 140.03

InChIKey LIPOUNRJVLNBCD-NUMVZRSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.6

logP -0.3578

PSA 93.64

MR 24.0001

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -297.19923

PM7_Total_Energy_ev -1969.06357

PM7_Electronic_Energy_ev -7024.28931

PM7_Dipole_Debye 2.70591

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.216

PM7_LUMO_Energy_ev -0.913

PM7_COSMO_Area_square_ang 144.86

PM7_COSMO_Volue_cubic_ang 133.19

PM7_Electron_Affinity_ev 0.913

PM7_Ionization_Energy_ev 10.216

PM7_Energy_Gap_ev 9.303

PM7_Global_Hardness_ev 4.6515

PM7_Global_Softness_ev 0.21498441363001183

PM7_Chemical_Potential_ev -5.5645

PM7_Electronigativity_ev 5.5645

PM7_Back_Donation_Energy_ev -1.162875

PM7_Electrophilicity_ev 3.3283521713425777

OPENEYE_Name phosphono acetate

SMILES C(=O)(C)OP(=O)(O)O

Canonical_SMILES CC(=O)OP(=O)(O)O

InChI 1/C2H5O5P/c1-2(3)7-8(4,5)6/h1H3,(H2,4,5,6)/f/h4-5H

InChI_3D 1S/C2H5O5P/c1-2(3)7-8(4,5)6/h1H3,(H2,4,5,6)

AuxInfo 1/1/N:2,1,3,4,5,6,7,8/E:(4,5,6)/F:2,1,3,5,6,4,7,8/E:(4,5)/rA:13nCCOOOOOPHHHHH/rB:s1;d1;;;;s1;d4s5s6s7;s2;s2;s2;s5;s6;/rC:;-.5,-.866,0;1,0,0;.5,2.5981,0;.866,1.2321,0;-.866,2.2321,0;-.5,.866,0;0,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1.299,1.4821,0;-1.299,1.9821,0;

Duplicates DB02897

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02897.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02897.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02897.sdf

Formula	C₂H₅O₅P
MW	140.03
InChIKey	LIPOUNRJVLNBCD-NUMVZRSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.6
logP	-0.3578
PSA	93.64
MR	24.0001
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-297.19923
PM7_Total_Energy_ev	-1969.06357
PM7_Electronic_Energy_ev	-7024.28931
PM7_Dipole_Debye	2.70591
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.216
PM7_LUMO_Energy_ev	-0.913
PM7_COSMO_Area_square_ang	144.86
PM7_COSMO_Volue_cubic_ang	133.19
PM7_Electron_Affinity_ev	0.913
PM7_Ionization_Energy_ev	10.216
PM7_Energy_Gap_ev	9.303
PM7_Global_Hardness_ev	4.6515
PM7_Global_Softness_ev	0.21498441363001183
PM7_Chemical_Potential_ev	-5.5645
PM7_Electronigativity_ev	5.5645
PM7_Back_Donation_Energy_ev	-1.162875
PM7_Electrophilicity_ev	3.3283521713425777
OPENEYE_Name	phosphono acetate
SMILES	C(=O)(C)OP(=O)(O)O
Canonical_SMILES	CC(=O)OP(=O)(O)O
InChI	1/C2H5O5P/c1-2(3)7-8(4,5)6/h1H3,(H2,4,5,6)/f/h4-5H
InChI_3D	1S/C2H5O5P/c1-2(3)7-8(4,5)6/h1H3,(H2,4,5,6)
AuxInfo	1/1/N:2,1,3,4,5,6,7,8/E:(4,5,6)/F:2,1,3,5,6,4,7,8/E:(4,5)/rA:13nCCOOOOOPHHHHH/rB:s1;d1;;;;s1;d4s5s6s7;s2;s2;s2;s5;s6;/rC:;-.5,-.866,0;1,0,0;.5,2.5981,0;.866,1.2321,0;-.866,2.2321,0;-.5,.866,0;0,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1.299,1.4821,0;-1.299,1.9821,0;
Duplicates	DB02897
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02897.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02897.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02897.sdf