CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01779 (2010)

Formula C₃H₉O₆P

MW 172.07

InChIKey DHCLVCXQIBBOPH-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 0

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 -1.98

logP -1.5511

PSA 117.03

MR 30.9307

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -328.94839

PM7_Total_Energy_ev -2440.28561

PM7_Electronic_Energy_ev -10586.8175

PM7_Dipole_Debye 0.86795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.171

PM7_LUMO_Energy_ev -0.59

PM7_COSMO_Area_square_ang 173.64

PM7_COSMO_Volue_cubic_ang 173.1

PM7_Electron_Affinity_ev 0.59

PM7_Ionization_Energy_ev 10.171

PM7_Energy_Gap_ev 9.581

PM7_Global_Hardness_ev 4.7905

PM7_Global_Softness_ev 0.20874647740319383

PM7_Chemical_Potential_ev -5.3805

PM7_Electronigativity_ev 5.3805

PM7_Back_Donation_Energy_ev -1.197625

PM7_Electrophilicity_ev 3.0215823243920257

OPENEYE_Name [2-hydroxy-1-(hydroxymethyl)ethyl] dihydrogen phosphate

SMILES C(C(CO)OP(=O)(O)O)O

Canonical_SMILES OCC(OP(=O)(O)O)CO

InChI 1/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/f/h6-7H

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

AuxInfo 1/1/N:1,2,3,5,6,4,7,8,9,10/E:(1,2)(4,5)(6,7,8)/F:1,2,3,5,6,7,8,4,9,10/E:(1,2)(4,5)(6,7)/rA:19nCCCOOOOOOPHHHHHHHHH/rB:;s1s2;;s1;s2;;;s3;d4s7s8s9;s1;s1;s2;s2;s3;s5;s6;s7;s8;/rC:;2,0,0;1,0,0;1,3,0;-1,0,0;3,0,0;2,2,0;0,2,0;1,1,0;1,2,0;0,-.5,0;0,.5,0;2,.5,0;2,-.5,0;1,-.5,0;-1.25,-.433,0;3.25,.433,0;2.25,2.433,0;-.25,1.567,0;

Duplicates DB01779

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01779.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01779.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01779.sdf

Formula	C₃H₉O₆P
MW	172.07
InChIKey	DHCLVCXQIBBOPH-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	0
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	-1.98
logP	-1.5511
PSA	117.03
MR	30.9307
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-328.94839
PM7_Total_Energy_ev	-2440.28561
PM7_Electronic_Energy_ev	-10586.8175
PM7_Dipole_Debye	0.86795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.171
PM7_LUMO_Energy_ev	-0.59
PM7_COSMO_Area_square_ang	173.64
PM7_COSMO_Volue_cubic_ang	173.1
PM7_Electron_Affinity_ev	0.59
PM7_Ionization_Energy_ev	10.171
PM7_Energy_Gap_ev	9.581
PM7_Global_Hardness_ev	4.7905
PM7_Global_Softness_ev	0.20874647740319383
PM7_Chemical_Potential_ev	-5.3805
PM7_Electronigativity_ev	5.3805
PM7_Back_Donation_Energy_ev	-1.197625
PM7_Electrophilicity_ev	3.0215823243920257
OPENEYE_Name	[2-hydroxy-1-(hydroxymethyl)ethyl] dihydrogen phosphate
SMILES	C(C(CO)OP(=O)(O)O)O
Canonical_SMILES	OCC(OP(=O)(O)O)CO
InChI	1/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/f/h6-7H
InChI_3D	1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)
AuxInfo	1/1/N:1,2,3,5,6,4,7,8,9,10/E:(1,2)(4,5)(6,7,8)/F:1,2,3,5,6,7,8,4,9,10/E:(1,2)(4,5)(6,7)/rA:19nCCCOOOOOOPHHHHHHHHH/rB:;s1s2;;s1;s2;;;s3;d4s7s8s9;s1;s1;s2;s2;s3;s5;s6;s7;s8;/rC:;2,0,0;1,0,0;1,3,0;-1,0,0;3,0,0;2,2,0;0,2,0;1,1,0;1,2,0;0,-.5,0;0,.5,0;2,.5,0;2,-.5,0;1,-.5,0;-1.25,-.433,0;3.25,.433,0;2.25,2.433,0;-.25,1.567,0;
Duplicates	DB01779
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01779.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01779.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01779.sdf