CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01832_t0 (2065)

Formula C₅H₉O₅P

MW 180.1

InChIKey MZTALSPOBPYJPG-AUDIXQRPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.96

logP -0.0696

PSA 101.48

MR 37.9461

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -262.89228

PM7_Total_Energy_ev -2390.11785

PM7_Electronic_Energy_ev -10600.90802

PM7_Dipole_Debye 4.78631

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.6

PM7_LUMO_Energy_ev 0.102

PM7_COSMO_Area_square_ang 190.97

PM7_COSMO_Volue_cubic_ang 193.35

PM7_Electron_Affinity_ev -0.102

PM7_Ionization_Energy_ev 9.6

PM7_Energy_Gap_ev 9.702

PM7_Global_Hardness_ev 4.851

PM7_Global_Softness_ev 0.20614306328592044

PM7_Chemical_Potential_ev -4.749

PM7_Electronigativity_ev 4.749

PM7_Back_Donation_Energy_ev -1.21275

PM7_Electrophilicity_ev 2.324572356215213

OPENEYE_Name 4-[hydroxy(methyl)phosphoryl]-3-oxo-butanoic acid

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

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

InChI 1/C5H9O5P/c1-11(9,10)3-4(6)2-5(7)8/h2-3H2,1H3,(H,7,8)(H,9,10)/f/h7,9H

InChI_3D 1S/C5H9O5P/c1-11(9,10)3-4(6)2-5(7)8/h2-3H2,1H3,(H,7,8)(H,9,10)

AuxInfo 1/1/N:3,4,5,1,2,6,7,9,8,10,11/E:(7,8)(9,10)/F:3,4,5,1,2,6,9,7,10,8,11/rA:20cCCCCCOOOOOPHHHHHHHHH/rB:;;s1s2;s1;d1;d2;;s2;;s3s5d8s10;s3;s3;s3;s4;s4;s5;s5;s9;s10;/rC:;-1,-1.7321,0;-1.5,2.5981,0;-.5,-.866,0;-.5,.866,0;1,0,0;-2,-1.7321,0;-1.866,1.2321,0;-.5,-2.5981,0;-.134,2.2321,0;-1,1.7321,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-.067,-1.116,0;-.933,-.616,0;-.067,1.116,0;-.933,.616,0;-.75,-3.0311,0;.299,1.9821,0;

Duplicates DB01832_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01832_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01832_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01832_t0.sdf

Formula	C₅H₉O₅P
MW	180.1
InChIKey	MZTALSPOBPYJPG-AUDIXQRPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.96
logP	-0.0696
PSA	101.48
MR	37.9461
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-262.89228
PM7_Total_Energy_ev	-2390.11785
PM7_Electronic_Energy_ev	-10600.90802
PM7_Dipole_Debye	4.78631
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.6
PM7_LUMO_Energy_ev	0.102
PM7_COSMO_Area_square_ang	190.97
PM7_COSMO_Volue_cubic_ang	193.35
PM7_Electron_Affinity_ev	-0.102
PM7_Ionization_Energy_ev	9.6
PM7_Energy_Gap_ev	9.702
PM7_Global_Hardness_ev	4.851
PM7_Global_Softness_ev	0.20614306328592044
PM7_Chemical_Potential_ev	-4.749
PM7_Electronigativity_ev	4.749
PM7_Back_Donation_Energy_ev	-1.21275
PM7_Electrophilicity_ev	2.324572356215213
OPENEYE_Name	4-[hydroxy(methyl)phosphoryl]-3-oxo-butanoic acid
SMILES	C(=O)(CC(=O)O)CP(=O)(C)O
Canonical_SMILES	O=C(C[P@@](=O)(O)C)CC(=O)O
InChI	1/C5H9O5P/c1-11(9,10)3-4(6)2-5(7)8/h2-3H2,1H3,(H,7,8)(H,9,10)/f/h7,9H
InChI_3D	1S/C5H9O5P/c1-11(9,10)3-4(6)2-5(7)8/h2-3H2,1H3,(H,7,8)(H,9,10)
AuxInfo	1/1/N:3,4,5,1,2,6,7,9,8,10,11/E:(7,8)(9,10)/F:3,4,5,1,2,6,9,7,10,8,11/rA:20cCCCCCOOOOOPHHHHHHHHH/rB:;;s1s2;s1;d1;d2;;s2;;s3s5d8s10;s3;s3;s3;s4;s4;s5;s5;s9;s10;/rC:;-1,-1.7321,0;-1.5,2.5981,0;-.5,-.866,0;-.5,.866,0;1,0,0;-2,-1.7321,0;-1.866,1.2321,0;-.5,-2.5981,0;-.134,2.2321,0;-1,1.7321,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-.067,-1.116,0;-.933,-.616,0;-.067,1.116,0;-.933,.616,0;-.75,-3.0311,0;.299,1.9821,0;
Duplicates	DB01832_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01832_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01832_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01832_t0.sdf