CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15934_m1 (12666)

Formula C₅H₁₁O₆P

MW 198.11

InChIKey WRTRZAGRUVFFKR-GLEUHDKUNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

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 -3.1

logP -0.7709

PSA 117.03

MR 40.5447

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -315.82381

PM7_Total_Energy_ev -2712.58591

PM7_Electronic_Energy_ev -12979.1634

PM7_Dipole_Debye 12.20131

PM7_Point_Group C1

PM7_HOMO_Energy_ev 0.258

PM7_LUMO_Energy_ev 8.949

PM7_COSMO_Area_square_ang 204.38

PM7_COSMO_Volue_cubic_ang 212.81

PM7_Electron_Affinity_ev -8.949

PM7_Ionization_Energy_ev -0.258

PM7_Energy_Gap_ev 8.691

PM7_Global_Hardness_ev 4.3455

PM7_Global_Softness_ev 0.23012311586698883

PM7_Chemical_Potential_ev 4.6035

PM7_Electronigativity_ev -4.6035

PM7_Back_Donation_Energy_ev -1.086375

PM7_Electrophilicity_ev 2.438408957542285

OPENEYE_Name [3-hydroxy-1-(2-hydroxyethyl)propyl] phosphate

SMILES C(CO)C(CCO)OP(=O)([O-])[O-]

Canonical_SMILES OCCC(OP(=O)(O)O)CCO

InChI 1/C5H13O6P/c6-3-1-5(2-4-7)11-12(8,9)10/h5-7H,1-4H2,(H2,8,9,10)/p-2/fC5H11O6P/q-2

InChI_3D 1S/C5H13O6P/c6-3-1-5(2-4-7)11-12(8,9)10/h5-7H,1-4H2,(H2,8,9,10)

AuxInfo 1/1/N:1,2,3,4,5,9,10,6,7,8,11,12/E:(1,2)(3,4)(6,7)(8,9,10)/F:m/E:m/rA:23nCCCCCO-O-OOOOPHHHHHHHHHHH/rB:;s1;s2;s1s2;;;;s3;s4;s5;s6s7d8s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s9;s10;/rC:;-2,0,0;1,0,0;-3,0,0;-1,0,0;-1,-3,0;-2,-2,0;0,-2,0;2,0,0;-4,0,0;-1,-1,0;-1,-2,0;0,-.5,0;0,.5,0;-2,.5,0;-2,-.5,0;1,.5,0;1,-.5,0;-3,-.5,0;-3,.5,0;-1,.5,0;2.25,.433,0;-4.25,-.433,0;

Duplicates DB15934_m1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15934_m1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15934_m1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15934_m1.sdf

Formula	C₅H₁₁O₆P
MW	198.11
InChIKey	WRTRZAGRUVFFKR-GLEUHDKUNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
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	-3.1
logP	-0.7709
PSA	117.03
MR	40.5447
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-315.82381
PM7_Total_Energy_ev	-2712.58591
PM7_Electronic_Energy_ev	-12979.1634
PM7_Dipole_Debye	12.20131
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	0.258
PM7_LUMO_Energy_ev	8.949
PM7_COSMO_Area_square_ang	204.38
PM7_COSMO_Volue_cubic_ang	212.81
PM7_Electron_Affinity_ev	-8.949
PM7_Ionization_Energy_ev	-0.258
PM7_Energy_Gap_ev	8.691
PM7_Global_Hardness_ev	4.3455
PM7_Global_Softness_ev	0.23012311586698883
PM7_Chemical_Potential_ev	4.6035
PM7_Electronigativity_ev	-4.6035
PM7_Back_Donation_Energy_ev	-1.086375
PM7_Electrophilicity_ev	2.438408957542285
OPENEYE_Name	[3-hydroxy-1-(2-hydroxyethyl)propyl] phosphate
SMILES	C(CO)C(CCO)OP(=O)([O-])[O-]
Canonical_SMILES	OCCC(OP(=O)(O)O)CCO
InChI	1/C5H13O6P/c6-3-1-5(2-4-7)11-12(8,9)10/h5-7H,1-4H2,(H2,8,9,10)/p-2/fC5H11O6P/q-2
InChI_3D	1S/C5H13O6P/c6-3-1-5(2-4-7)11-12(8,9)10/h5-7H,1-4H2,(H2,8,9,10)
AuxInfo	1/1/N:1,2,3,4,5,9,10,6,7,8,11,12/E:(1,2)(3,4)(6,7)(8,9,10)/F:m/E:m/rA:23nCCCCCO-O-OOOOPHHHHHHHHHHH/rB:;s1;s2;s1s2;;;;s3;s4;s5;s6s7d8s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s9;s10;/rC:;-2,0,0;1,0,0;-3,0,0;-1,0,0;-1,-3,0;-2,-2,0;0,-2,0;2,0,0;-4,0,0;-1,-1,0;-1,-2,0;0,-.5,0;0,.5,0;-2,.5,0;-2,-.5,0;1,.5,0;1,-.5,0;-3,-.5,0;-3,.5,0;-1,.5,0;2.25,.433,0;-4.25,-.433,0;
Duplicates	DB15934_m1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15934_m1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15934_m1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15934_m1.sdf