CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02515 (2793)

Formula C₃H₉O₆P

MW 172.07

InChIKey AWUCVROLDVIAJX-ZDKSUBDRNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.32

logP -1.5511

PSA 117.03

MR 30.9307

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -332.36045

PM7_Total_Energy_ev -2440.36651

PM7_Electronic_Energy_ev -10489.58173

PM7_Dipole_Debye 5.6662

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.961

PM7_LUMO_Energy_ev -0.104

PM7_COSMO_Area_square_ang 173.49

PM7_COSMO_Volue_cubic_ang 170.83

PM7_Electron_Affinity_ev 0.104

PM7_Ionization_Energy_ev 9.961

PM7_Energy_Gap_ev 9.857

PM7_Global_Hardness_ev 4.9285

PM7_Global_Softness_ev 0.20290149132596125

PM7_Chemical_Potential_ev -5.0325

PM7_Electronigativity_ev 5.0325

PM7_Back_Donation_Energy_ev -1.232125

PM7_Electrophilicity_ev 2.5693472912650908

OPENEYE_Name [(2~{R})-2,3-dihydroxypropyl] dihydrogen 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)/f/h6-7H

InChI_3D 1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1

AuxInfo 1/1/N:1,2,3,5,6,4,7,8,9,10/E:(6,7,8)/F:1,2,3,5,6,7,8,4,9,10/E:(6,7)/rA:19cCCCOOOOOOPHHHHHHHHH/rB:;s1s2;;s1;s3;;;s2;d4s7s8s9;s1;s1;s2;s2;s3;s5;s6;s7;s8;/rC:;2,0,0;1,0,0;5,0,0;-1,0,0;1,1,0;4,-1,0;4,1,0;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;4.433,-1.25,0;3.567,1.25,0;

Duplicates DB02515

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02515.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02515.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02515.sdf

Formula	C₃H₉O₆P
MW	172.07
InChIKey	AWUCVROLDVIAJX-ZDKSUBDRNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.32
logP	-1.5511
PSA	117.03
MR	30.9307
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-332.36045
PM7_Total_Energy_ev	-2440.36651
PM7_Electronic_Energy_ev	-10489.58173
PM7_Dipole_Debye	5.6662
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.961
PM7_LUMO_Energy_ev	-0.104
PM7_COSMO_Area_square_ang	173.49
PM7_COSMO_Volue_cubic_ang	170.83
PM7_Electron_Affinity_ev	0.104
PM7_Ionization_Energy_ev	9.961
PM7_Energy_Gap_ev	9.857
PM7_Global_Hardness_ev	4.9285
PM7_Global_Softness_ev	0.20290149132596125
PM7_Chemical_Potential_ev	-5.0325
PM7_Electronigativity_ev	5.0325
PM7_Back_Donation_Energy_ev	-1.232125
PM7_Electrophilicity_ev	2.5693472912650908
OPENEYE_Name	[(2~{R})-2,3-dihydroxypropyl] dihydrogen 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)/f/h6-7H
InChI_3D	1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1
AuxInfo	1/1/N:1,2,3,5,6,4,7,8,9,10/E:(6,7,8)/F:1,2,3,5,6,7,8,4,9,10/E:(6,7)/rA:19cCCCOOOOOOPHHHHHHHHH/rB:;s1s2;;s1;s3;;;s2;d4s7s8s9;s1;s1;s2;s2;s3;s5;s6;s7;s8;/rC:;2,0,0;1,0,0;5,0,0;-1,0,0;1,1,0;4,-1,0;4,1,0;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;4.433,-1.25,0;3.567,1.25,0;
Duplicates	DB02515
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02515.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02515.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02515.sdf