CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04326_t0 (4638)

Formula C₃H₇O₆P

MW 170.06

InChIKey GNGACRATGGDKBX-ZDKSUBDRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.34

logP -1.3429

PSA 113.87

MR 29.9689

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -319.79502

PM7_Total_Energy_ev -2413.2552

PM7_Electronic_Energy_ev -9949.22202

PM7_Dipole_Debye 3.51083

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.279

PM7_LUMO_Energy_ev -0.492

PM7_COSMO_Area_square_ang 169.04

PM7_COSMO_Volue_cubic_ang 164.61

PM7_Electron_Affinity_ev 0.492

PM7_Ionization_Energy_ev 10.279

PM7_Energy_Gap_ev 9.787

PM7_Global_Hardness_ev 4.8935

PM7_Global_Softness_ev 0.2043527127822622

PM7_Chemical_Potential_ev -5.3855

PM7_Electronigativity_ev 5.3855

PM7_Back_Donation_Energy_ev -1.223375

PM7_Electrophilicity_ev 2.963483217533463

OPENEYE_Name (3-hydroxy-2-oxo-propyl) dihydrogen phosphate

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

Canonical_SMILES OCC(=O)COP(=O)(O)O

InChI 1/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)/f/h6-7H

InChI_3D 1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)

AuxInfo 1/1/N:2,3,1,6,4,5,7,8,9,10/E:(6,7,8)/F:2,3,1,6,4,7,8,5,9,10/E:(6,7)/rA:17nCCCOOOOOOPHHHHHHH/rB:s1;s1;d1;;s2;;;s3;d5s7s8s9;s2;s2;s3;s3;s6;s7;s8;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-2,3.4641,0;-1,-1.7321,0;-.634,3.0981,0;-2.366,2.0981,0;-1,1.7321,0;-1.5,2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-.75,-2.1651,0;-.634,3.5981,0;-2.366,1.5981,0;

Duplicates DB04326_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04326_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04326_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04326_t0.sdf

Formula	C₃H₇O₆P
MW	170.06
InChIKey	GNGACRATGGDKBX-ZDKSUBDRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.34
logP	-1.3429
PSA	113.87
MR	29.9689
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-319.79502
PM7_Total_Energy_ev	-2413.2552
PM7_Electronic_Energy_ev	-9949.22202
PM7_Dipole_Debye	3.51083
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.279
PM7_LUMO_Energy_ev	-0.492
PM7_COSMO_Area_square_ang	169.04
PM7_COSMO_Volue_cubic_ang	164.61
PM7_Electron_Affinity_ev	0.492
PM7_Ionization_Energy_ev	10.279
PM7_Energy_Gap_ev	9.787
PM7_Global_Hardness_ev	4.8935
PM7_Global_Softness_ev	0.2043527127822622
PM7_Chemical_Potential_ev	-5.3855
PM7_Electronigativity_ev	5.3855
PM7_Back_Donation_Energy_ev	-1.223375
PM7_Electrophilicity_ev	2.963483217533463
OPENEYE_Name	(3-hydroxy-2-oxo-propyl) dihydrogen phosphate
SMILES	C(=O)(CO)COP(=O)(O)O
Canonical_SMILES	OCC(=O)COP(=O)(O)O
InChI	1/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)/f/h6-7H
InChI_3D	1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)
AuxInfo	1/1/N:2,3,1,6,4,5,7,8,9,10/E:(6,7,8)/F:2,3,1,6,4,7,8,5,9,10/E:(6,7)/rA:17nCCCOOOOOOPHHHHHHH/rB:s1;s1;d1;;s2;;;s3;d5s7s8s9;s2;s2;s3;s3;s6;s7;s8;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-2,3.4641,0;-1,-1.7321,0;-.634,3.0981,0;-2.366,2.0981,0;-1,1.7321,0;-1.5,2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-.75,-2.1651,0;-.634,3.5981,0;-2.366,1.5981,0;
Duplicates	DB04326_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04326_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04326_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04326_t0.sdf