CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02263 (2523)

Formula C₃H₇O₆P

MW 170.06

InChIKey LXJXRIRHZLFYRP-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 1

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 -2.05

logP -1.3445

PSA 113.87

MR 29.9689

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -314.25582

PM7_Total_Energy_ev -2413.04704

PM7_Electronic_Energy_ev -9741.11673

PM7_Dipole_Debye 2.00877

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.38

PM7_LUMO_Energy_ev -0.723

PM7_COSMO_Area_square_ang 173.64

PM7_COSMO_Volue_cubic_ang 168.31

PM7_Electron_Affinity_ev 0.723

PM7_Ionization_Energy_ev 10.38

PM7_Energy_Gap_ev 9.657

PM7_Global_Hardness_ev 4.8285

PM7_Global_Softness_ev 0.20710365537951744

PM7_Chemical_Potential_ev -5.5515

PM7_Electronigativity_ev 5.5515

PM7_Back_Donation_Energy_ev -1.207125

PM7_Electrophilicity_ev 3.19137954333644

OPENEYE_Name [(2~{R})-2-hydroxy-3-oxo-propyl] dihydrogen phosphate

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

Canonical_SMILES O=C[C@@H](COP(=O)(O)O)O

InChI 1/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/f/h6-7H

InChI_3D 1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/t3-/m0/s1

AuxInfo 1/1/N:1,2,3,4,6,5,7,8,9,10/E:(6,7,8)/F:1,2,3,4,6,7,8,5,9,10/E:(6,7)/rA:17cCCCOOOOOOPHHHHHHH/rB:;s1s2;d1;;s3;;;s2;d5s7s8s9;s1;s2;s2;s3;s6;s7;s8;/rC:;-1,-1.7321,0;-.5,-.866,0;1,0,0;-2.5,-4.3301,0;.366,-1.366,0;-2.866,-2.9641,0;-1.134,-3.9641,0;-1.5,-2.5981,0;-2,-3.4641,0;-.25,.433,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.933,-.616,0;.799,-1.116,0;-3.299,-3.2141,0;-.701,-3.7141,0;

Duplicates DB02263

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02263.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02263.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02263.sdf

Formula	C₃H₇O₆P
MW	170.06
InChIKey	LXJXRIRHZLFYRP-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	1
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	-2.05
logP	-1.3445
PSA	113.87
MR	29.9689
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-314.25582
PM7_Total_Energy_ev	-2413.04704
PM7_Electronic_Energy_ev	-9741.11673
PM7_Dipole_Debye	2.00877
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.38
PM7_LUMO_Energy_ev	-0.723
PM7_COSMO_Area_square_ang	173.64
PM7_COSMO_Volue_cubic_ang	168.31
PM7_Electron_Affinity_ev	0.723
PM7_Ionization_Energy_ev	10.38
PM7_Energy_Gap_ev	9.657
PM7_Global_Hardness_ev	4.8285
PM7_Global_Softness_ev	0.20710365537951744
PM7_Chemical_Potential_ev	-5.5515
PM7_Electronigativity_ev	5.5515
PM7_Back_Donation_Energy_ev	-1.207125
PM7_Electrophilicity_ev	3.19137954333644
OPENEYE_Name	[(2~{R})-2-hydroxy-3-oxo-propyl] dihydrogen phosphate
SMILES	C(=O)C(COP(=O)(O)O)O
Canonical_SMILES	O=C[C@@H](COP(=O)(O)O)O
InChI	1/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/f/h6-7H
InChI_3D	1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/t3-/m0/s1
AuxInfo	1/1/N:1,2,3,4,6,5,7,8,9,10/E:(6,7,8)/F:1,2,3,4,6,7,8,5,9,10/E:(6,7)/rA:17cCCCOOOOOOPHHHHHHH/rB:;s1s2;d1;;s3;;;s2;d5s7s8s9;s1;s2;s2;s3;s6;s7;s8;/rC:;-1,-1.7321,0;-.5,-.866,0;1,0,0;-2.5,-4.3301,0;.366,-1.366,0;-2.866,-2.9641,0;-1.134,-3.9641,0;-1.5,-2.5981,0;-2,-3.4641,0;-.25,.433,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.933,-.616,0;.799,-1.116,0;-3.299,-3.2141,0;-.701,-3.7141,0;
Duplicates	DB02263
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02263.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02263.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02263.sdf