CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02726 (3001)

Formula C₂H₅O₆P

MW 156.03

InChIKey ASCFNMCAHFUBCO-VDBCHIHONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.84

logP -0.8197

PSA 113.87

MR 25.5719

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -330.24589

PM7_Total_Energy_ev -2263.99407

PM7_Electronic_Energy_ev -8600.75131

PM7_Dipole_Debye 2.94808

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.307

PM7_LUMO_Energy_ev -0.527

PM7_COSMO_Area_square_ang 150.17

PM7_COSMO_Volue_cubic_ang 143.03

PM7_Electron_Affinity_ev 0.527

PM7_Ionization_Energy_ev 10.307

PM7_Energy_Gap_ev 9.78

PM7_Global_Hardness_ev 4.89

PM7_Global_Softness_ev 0.20449897750511248

PM7_Chemical_Potential_ev -5.417

PM7_Electronigativity_ev 5.417

PM7_Back_Donation_Energy_ev -1.2225

PM7_Electrophilicity_ev 3.0003976482617585

OPENEYE_Name 2-phosphonooxyacetic acid

SMILES C(=O)(COP(=O)(O)O)O

Canonical_SMILES OC(=O)COP(=O)(O)O

InChI 1/C2H5O6P/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H2,5,6,7)/f/h3,5-6H

InChI_3D 1S/C2H5O6P/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H2,5,6,7)

AuxInfo 1/1/N:2,1,3,5,4,6,7,8,9/E:(3,4)(5,6,7)/F:2,1,5,3,6,7,4,8,9/E:(5,6)/rA:14nCCOOOOOOPHHHHH/rB:s1;d1;;s1;;;s2;d4s6s7s8;s2;s2;s5;s6;s7;/rC:;-.5,-.866,0;1,0,0;-2,-3.4641,0;-.5,.866,0;-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;-.25,1.299,0;-2.799,-2.3481,0;-.201,-2.8481,0;

Duplicates DB02726

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02726.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02726.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02726.sdf

Formula	C₂H₅O₆P
MW	156.03
InChIKey	ASCFNMCAHFUBCO-VDBCHIHONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.84
logP	-0.8197
PSA	113.87
MR	25.5719
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-330.24589
PM7_Total_Energy_ev	-2263.99407
PM7_Electronic_Energy_ev	-8600.75131
PM7_Dipole_Debye	2.94808
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.307
PM7_LUMO_Energy_ev	-0.527
PM7_COSMO_Area_square_ang	150.17
PM7_COSMO_Volue_cubic_ang	143.03
PM7_Electron_Affinity_ev	0.527
PM7_Ionization_Energy_ev	10.307
PM7_Energy_Gap_ev	9.78
PM7_Global_Hardness_ev	4.89
PM7_Global_Softness_ev	0.20449897750511248
PM7_Chemical_Potential_ev	-5.417
PM7_Electronigativity_ev	5.417
PM7_Back_Donation_Energy_ev	-1.2225
PM7_Electrophilicity_ev	3.0003976482617585
OPENEYE_Name	2-phosphonooxyacetic acid
SMILES	C(=O)(COP(=O)(O)O)O
Canonical_SMILES	OC(=O)COP(=O)(O)O
InChI	1/C2H5O6P/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H2,5,6,7)/f/h3,5-6H
InChI_3D	1S/C2H5O6P/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H2,5,6,7)
AuxInfo	1/1/N:2,1,3,5,4,6,7,8,9/E:(3,4)(5,6,7)/F:2,1,5,3,6,7,4,8,9/E:(5,6)/rA:14nCCOOOOOOPHHHHH/rB:s1;d1;;s1;;;s2;d4s6s7s8;s2;s2;s5;s6;s7;/rC:;-.5,-.866,0;1,0,0;-2,-3.4641,0;-.5,.866,0;-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;-.25,1.299,0;-2.799,-2.3481,0;-.201,-2.8481,0;
Duplicates	DB02726
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02726.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02726.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02726.sdf