CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11264_m1 (9084)

Formula C₃H₇O₆P

MW 170.06

InChIKey DHCLVCXQIBBOPH-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 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 -3.3

logP -1.5511

PSA 117.03

MR 30.9307

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -306.2552

PM7_Total_Energy_ev -2412.66948

PM7_Electronic_Energy_ev -10015.76269

PM7_Dipole_Debye 10.05113

PM7_Point_Group C1

PM7_HOMO_Energy_ev 0.206

PM7_LUMO_Energy_ev 9.111

PM7_COSMO_Area_square_ang 168.76

PM7_COSMO_Volue_cubic_ang 169.09

PM7_Electron_Affinity_ev -9.111

PM7_Ionization_Energy_ev -0.206

PM7_Energy_Gap_ev 8.905

PM7_Global_Hardness_ev 4.4525

PM7_Global_Softness_ev 0.22459292532285233

PM7_Chemical_Potential_ev 4.6585

PM7_Electronigativity_ev -4.6585

PM7_Back_Donation_Energy_ev -1.113125

PM7_Electrophilicity_ev 2.4370154126895

OPENEYE_Name [2-hydroxy-1-(hydroxymethyl)ethyl] 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)/p-2/fC3H7O6P/q-2

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

Duplicates DB11264_m1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11264_m1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11264_m1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11264_m1.sdf

Formula	C₃H₇O₆P
MW	170.06
InChIKey	DHCLVCXQIBBOPH-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	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	-3.3
logP	-1.5511
PSA	117.03
MR	30.9307
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-306.2552
PM7_Total_Energy_ev	-2412.66948
PM7_Electronic_Energy_ev	-10015.76269
PM7_Dipole_Debye	10.05113
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	0.206
PM7_LUMO_Energy_ev	9.111
PM7_COSMO_Area_square_ang	168.76
PM7_COSMO_Volue_cubic_ang	169.09
PM7_Electron_Affinity_ev	-9.111
PM7_Ionization_Energy_ev	-0.206
PM7_Energy_Gap_ev	8.905
PM7_Global_Hardness_ev	4.4525
PM7_Global_Softness_ev	0.22459292532285233
PM7_Chemical_Potential_ev	4.6585
PM7_Electronigativity_ev	-4.6585
PM7_Back_Donation_Energy_ev	-1.113125
PM7_Electrophilicity_ev	2.4370154126895
OPENEYE_Name	[2-hydroxy-1-(hydroxymethyl)ethyl] 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)/p-2/fC3H7O6P/q-2
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:1,2,3,7,8,4,5,6,9,10/E:(1,2)(4,5)(6,7,8)/F:m/E:m/rA:17nCCCO-O-OOOOPHHHHHHH/rB:;s1s2;;;;s1;s2;s3;s4s5d6s9;s1;s1;s2;s2;s3;s7;s8;/rC:;2,0,0;1,0,0;1,3,0;2,2,0;0,2,0;-1,0,0;3,0,0;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;
Duplicates	DB11264_m1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11264_m1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11264_m1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11264_m1.sdf