CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02823 (3095)

Formula C₂H₅O₅P

MW 140.03

InChIKey XUYJLQHKOGNDPB-VDBCHIHONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.14

logP -0.7513

PSA 104.64

MR 24.4869

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -277.42507

PM7_Total_Energy_ev -1968.22345

PM7_Electronic_Energy_ev -6916.43193

PM7_Dipole_Debye 2.59985

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.019

PM7_LUMO_Energy_ev 0.375

PM7_COSMO_Area_square_ang 144.09

PM7_COSMO_Volue_cubic_ang 135.57

PM7_Electron_Affinity_ev -0.375

PM7_Ionization_Energy_ev 10.019

PM7_Energy_Gap_ev 10.394

PM7_Global_Hardness_ev 5.197

PM7_Global_Softness_ev 0.19241870309794112

PM7_Chemical_Potential_ev -4.822

PM7_Electronigativity_ev 4.822

PM7_Back_Donation_Energy_ev -1.29925

PM7_Electrophilicity_ev 2.237029440061574

OPENEYE_Name 2-phosphonoacetic acid

SMILES C(=O)(CP(=O)(O)O)O

Canonical_SMILES OC(=O)CP(=O)(O)O

InChI 1/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)/f/h3,5-6H

InChI_3D 1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)

AuxInfo 1/1/N:2,1,3,5,4,6,7,8/E:(3,4)(5,6,7)/F:2,1,5,3,6,7,4,8/E:(5,6)/rA:13nCCOOOOOPHHHHH/rB:s1;d1;;s1;;;s2d4s6s7;s2;s2;s5;s6;s7;/rC:;-.5,-.866,0;1,0,0;-.134,-2.2321,0;-.5,.866,0;-1.866,-1.2321,0;-1.5,-2.5981,0;-1,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.25,1.299,0;-2.299,-1.4821,0;-1.25,-3.0311,0;

Duplicates DB02823

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02823.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02823.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02823.sdf

Formula	C₂H₅O₅P
MW	140.03
InChIKey	XUYJLQHKOGNDPB-VDBCHIHONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.14
logP	-0.7513
PSA	104.64
MR	24.4869
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-277.42507
PM7_Total_Energy_ev	-1968.22345
PM7_Electronic_Energy_ev	-6916.43193
PM7_Dipole_Debye	2.59985
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.019
PM7_LUMO_Energy_ev	0.375
PM7_COSMO_Area_square_ang	144.09
PM7_COSMO_Volue_cubic_ang	135.57
PM7_Electron_Affinity_ev	-0.375
PM7_Ionization_Energy_ev	10.019
PM7_Energy_Gap_ev	10.394
PM7_Global_Hardness_ev	5.197
PM7_Global_Softness_ev	0.19241870309794112
PM7_Chemical_Potential_ev	-4.822
PM7_Electronigativity_ev	4.822
PM7_Back_Donation_Energy_ev	-1.29925
PM7_Electrophilicity_ev	2.237029440061574
OPENEYE_Name	2-phosphonoacetic acid
SMILES	C(=O)(CP(=O)(O)O)O
Canonical_SMILES	OC(=O)CP(=O)(O)O
InChI	1/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)/f/h3,5-6H
InChI_3D	1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)
AuxInfo	1/1/N:2,1,3,5,4,6,7,8/E:(3,4)(5,6,7)/F:2,1,5,3,6,7,4,8/E:(5,6)/rA:13nCCOOOOOPHHHHH/rB:s1;d1;;s1;;;s2d4s6s7;s2;s2;s5;s6;s7;/rC:;-.5,-.866,0;1,0,0;-.134,-2.2321,0;-.5,.866,0;-1.866,-1.2321,0;-1.5,-2.5981,0;-1,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.25,1.299,0;-2.299,-1.4821,0;-1.25,-3.0311,0;
Duplicates	DB02823
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02823.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02823.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02823.sdf