CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09561_m1_s0 (9020)

Formula C₃H₇O₆P

MW 170.06

InChIKey AWUCVROLDVIAJX-FSDYQDBCNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 19

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.64

logP -1.5511

PSA 117.03

MR 30.9307

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -308.04536

PM7_Total_Energy_ev -2412.61383

PM7_Electronic_Energy_ev -10164.19981

PM7_Dipole_Debye 9.49737

PM7_Point_Group C1

PM7_HOMO_Energy_ev 0.046

PM7_LUMO_Energy_ev 9.316

PM7_COSMO_Area_square_ang 161.65

PM7_COSMO_Volue_cubic_ang 163.04

PM7_Electron_Affinity_ev -9.316

PM7_Ionization_Energy_ev -0.046

PM7_Energy_Gap_ev 9.27

PM7_Global_Hardness_ev 4.635

PM7_Global_Softness_ev 0.21574973031283712

PM7_Chemical_Potential_ev 4.681

PM7_Electronigativity_ev -4.681

PM7_Back_Donation_Energy_ev -1.15875

PM7_Electrophilicity_ev 2.363728263214671

OPENEYE_Name [(2~{S})-2,3-dihydroxypropyl] phosphate

SMILES C(C(COP(=O)([O-])[O-])O)O

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

InChI 1/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/p-2/fC3H7O6P/q-2

InChI_3D 1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m0/s1

AuxInfo 1/1/N:1,2,3,7,8,4,5,6,9,10/E:(6,7,8)/F:m/E:m/rA:17cCCCO-O-OOOOPHHHHHHH/rB:;s1s2;;;;s1;s3;s2;s4s5d6s9;s1;s1;s2;s2;s3;s7;s8;/rC:;2,0,0;1,0,0;5,0,0;4,-1,0;4,1,0;-1,0,0;1,1,0;3,0,0;4,0,0;0,-.5,0;0,.5,0;2,.5,0;2,-.5,0;1,-.5,0;-1.25,-.433,0;.567,1.25,0;

Duplicates DB09561_m1_s0;DB15934_m2_s0;DB15948_m1_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/DB09561_m1_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/DB09561_m1_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/DB09561_m1_s0.sdf

Formula	C₃H₇O₆P
MW	170.06
InChIKey	AWUCVROLDVIAJX-FSDYQDBCNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	19
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.64
logP	-1.5511
PSA	117.03
MR	30.9307
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-308.04536
PM7_Total_Energy_ev	-2412.61383
PM7_Electronic_Energy_ev	-10164.19981
PM7_Dipole_Debye	9.49737
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	0.046
PM7_LUMO_Energy_ev	9.316
PM7_COSMO_Area_square_ang	161.65
PM7_COSMO_Volue_cubic_ang	163.04
PM7_Electron_Affinity_ev	-9.316
PM7_Ionization_Energy_ev	-0.046
PM7_Energy_Gap_ev	9.27
PM7_Global_Hardness_ev	4.635
PM7_Global_Softness_ev	0.21574973031283712
PM7_Chemical_Potential_ev	4.681
PM7_Electronigativity_ev	-4.681
PM7_Back_Donation_Energy_ev	-1.15875
PM7_Electrophilicity_ev	2.363728263214671
OPENEYE_Name	[(2~{S})-2,3-dihydroxypropyl] phosphate
SMILES	C(C(COP(=O)([O-])[O-])O)O
Canonical_SMILES	OC[C@@H](COP(=O)(O)O)O
InChI	1/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/p-2/fC3H7O6P/q-2
InChI_3D	1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m0/s1
AuxInfo	1/1/N:1,2,3,7,8,4,5,6,9,10/E:(6,7,8)/F:m/E:m/rA:17cCCCO-O-OOOOPHHHHHHH/rB:;s1s2;;;;s1;s3;s2;s4s5d6s9;s1;s1;s2;s2;s3;s7;s8;/rC:;2,0,0;1,0,0;5,0,0;4,-1,0;4,1,0;-1,0,0;1,1,0;3,0,0;4,0,0;0,-.5,0;0,.5,0;2,.5,0;2,-.5,0;1,-.5,0;-1.25,-.433,0;.567,1.25,0;
Duplicates	DB09561_m1_s0;DB15934_m2_s0;DB15948_m1_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/DB09561_m1_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/DB09561_m1_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/DB09561_m1_s0.sdf