CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02522 (2799)

Formula C₃H₅O₆P

MW 168.04

InChIKey CHDDAVCOAOFSLD-JYGMYEITNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.91

logP -1.1822

PSA 121.71

MR 29.4939

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -300.36077

PM7_Total_Energy_ev -2385.81239

PM7_Electronic_Energy_ev -9271.68607

PM7_Dipole_Debye 2.0423

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.079

PM7_LUMO_Energy_ev -0.989

PM7_COSMO_Area_square_ang 167.66

PM7_COSMO_Volue_cubic_ang 162.54

PM7_Electron_Affinity_ev 0.989

PM7_Ionization_Energy_ev 10.079

PM7_Energy_Gap_ev 9.09

PM7_Global_Hardness_ev 4.545

PM7_Global_Softness_ev 0.22002200220022003

PM7_Chemical_Potential_ev -5.534

PM7_Electronigativity_ev 5.534

PM7_Back_Donation_Energy_ev -1.13625

PM7_Electrophilicity_ev 3.3691040704070407

OPENEYE_Name 2-oxo-3-phosphono-propanoic acid

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

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

InChI 1/C3H5O6P/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H2,7,8,9)/f/h5,7-8H

InChI_3D 1S/C3H5O6P/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H2,7,8,9)

AuxInfo 1/1/N:3,1,2,4,5,7,6,8,9,10/E:(5,6)(7,8,9)/F:3,1,2,4,7,5,8,9,6,10/E:(7,8)/rA:15nCCCOOOOOOPHHHHH/rB:s1;s1;d1;d2;;s2;;;s3d6s8s9;s3;s3;s7;s8;s9;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-1.5,-.866,0;-1.866,1.2321,0;0,-1.7321,0;-.134,2.2321,0;-1.5,2.5981,0;-1,1.7321,0;-.933,.616,0;-.067,1.116,0;-.25,-2.1651,0;-.134,2.7321,0;-2,2.5981,0;

Duplicates DB02522

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02522.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02522.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02522.sdf

Formula	C₃H₅O₆P
MW	168.04
InChIKey	CHDDAVCOAOFSLD-JYGMYEITNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.91
logP	-1.1822
PSA	121.71
MR	29.4939
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-300.36077
PM7_Total_Energy_ev	-2385.81239
PM7_Electronic_Energy_ev	-9271.68607
PM7_Dipole_Debye	2.0423
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.079
PM7_LUMO_Energy_ev	-0.989
PM7_COSMO_Area_square_ang	167.66
PM7_COSMO_Volue_cubic_ang	162.54
PM7_Electron_Affinity_ev	0.989
PM7_Ionization_Energy_ev	10.079
PM7_Energy_Gap_ev	9.09
PM7_Global_Hardness_ev	4.545
PM7_Global_Softness_ev	0.22002200220022003
PM7_Chemical_Potential_ev	-5.534
PM7_Electronigativity_ev	5.534
PM7_Back_Donation_Energy_ev	-1.13625
PM7_Electrophilicity_ev	3.3691040704070407
OPENEYE_Name	2-oxo-3-phosphono-propanoic acid
SMILES	C(=O)(C(=O)O)CP(=O)(O)O
Canonical_SMILES	OC(=O)C(=O)CP(=O)(O)O
InChI	1/C3H5O6P/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H2,7,8,9)/f/h5,7-8H
InChI_3D	1S/C3H5O6P/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H2,7,8,9)
AuxInfo	1/1/N:3,1,2,4,5,7,6,8,9,10/E:(5,6)(7,8,9)/F:3,1,2,4,7,5,8,9,6,10/E:(7,8)/rA:15nCCCOOOOOOPHHHHH/rB:s1;s1;d1;d2;;s2;;;s3d6s8s9;s3;s3;s7;s8;s9;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-1.5,-.866,0;-1.866,1.2321,0;0,-1.7321,0;-.134,2.2321,0;-1.5,2.5981,0;-1,1.7321,0;-.933,.616,0;-.067,1.116,0;-.25,-2.1651,0;-.134,2.7321,0;-2,2.5981,0;
Duplicates	DB02522
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02522.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02522.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02522.sdf