CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02209 (2461)

Formula C₈H₁₂NO₆P

MW 249.16

InChIKey WHOMFKWHIQZTHY-BAINRFMONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.54

logP 0.1972

PSA 129.92

MR 54.3919

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -299.27399

PM7_Total_Energy_ev -3280.99733

PM7_Electronic_Energy_ev -18261.01838

PM7_Dipole_Debye 2.31682

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.505

PM7_LUMO_Energy_ev -0.689

PM7_COSMO_Area_square_ang 246.92

PM7_COSMO_Volue_cubic_ang 261.52

PM7_Electron_Affinity_ev 0.689

PM7_Ionization_Energy_ev 9.505

PM7_Energy_Gap_ev 8.816

PM7_Global_Hardness_ev 4.408

PM7_Global_Softness_ev 0.22686025408348456

PM7_Chemical_Potential_ev -5.097

PM7_Electronigativity_ev 5.097

PM7_Back_Donation_Energy_ev -1.102

PM7_Electrophilicity_ev 2.946847663339383

OPENEYE_Name [5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridyl]methyl dihydrogen phosphate

SMILES c1c(c(c(c(n1)C)O)CO)COP(=O)(O)O

Canonical_SMILES OCc1c(cnc(c1O)C)COP(=O)(O)O

InChI 1/C8H12NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2,10-11H,3-4H2,1H3,(H2,12,13,14)/f/h12-13H

InChI_3D 1S/C8H12NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2,10-11H,3-4H2,1H3,(H2,12,13,14)

AuxInfo 1/1/N:6,1,8,7,5,2,3,4,9,12,11,10,13,14,15,16/E:(12,13,14)/F:6,1,8,7,5,2,3,4,9,12,11,13,14,10,15,16/E:(12,13)/rA:28nCCCCCCCCNOOOOOOPHHHHHHHHHHHH/rB:d1;s2;d3;s4;s5;s2;s3;s1d5;;s4;s8;;;s7;d10s13s14s15;s1;s6;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.735,2.0001,0;-1.7328,-.0038,0;0,-1,0;0,2.0104,0;-4.3287,-1.5075,0;1.7328,-.0038,0;0,-2,0;-3.9647,-.141,0;-2.9621,-1.8716,0;-2.5981,-.505,0;-3.4634,-1.0063,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-1.4822,-.4364,0;-1.9834,.4289,0;.5,-1,0;-.5,-1,0;2.1662,.2456,0;.433,-2.25,0;-4.4647,-.1417,0;-2.4621,-1.8708,0;

Duplicates DB02209

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02209.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02209.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02209.sdf

Formula	C₈H₁₂NO₆P
MW	249.16
InChIKey	WHOMFKWHIQZTHY-BAINRFMONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.54
logP	0.1972
PSA	129.92
MR	54.3919
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-299.27399
PM7_Total_Energy_ev	-3280.99733
PM7_Electronic_Energy_ev	-18261.01838
PM7_Dipole_Debye	2.31682
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.505
PM7_LUMO_Energy_ev	-0.689
PM7_COSMO_Area_square_ang	246.92
PM7_COSMO_Volue_cubic_ang	261.52
PM7_Electron_Affinity_ev	0.689
PM7_Ionization_Energy_ev	9.505
PM7_Energy_Gap_ev	8.816
PM7_Global_Hardness_ev	4.408
PM7_Global_Softness_ev	0.22686025408348456
PM7_Chemical_Potential_ev	-5.097
PM7_Electronigativity_ev	5.097
PM7_Back_Donation_Energy_ev	-1.102
PM7_Electrophilicity_ev	2.946847663339383
OPENEYE_Name	[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridyl]methyl dihydrogen phosphate
SMILES	c1c(c(c(c(n1)C)O)CO)COP(=O)(O)O
Canonical_SMILES	OCc1c(cnc(c1O)C)COP(=O)(O)O
InChI	1/C8H12NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2,10-11H,3-4H2,1H3,(H2,12,13,14)/f/h12-13H
InChI_3D	1S/C8H12NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2,10-11H,3-4H2,1H3,(H2,12,13,14)
AuxInfo	1/1/N:6,1,8,7,5,2,3,4,9,12,11,10,13,14,15,16/E:(12,13,14)/F:6,1,8,7,5,2,3,4,9,12,11,13,14,10,15,16/E:(12,13)/rA:28nCCCCCCCCNOOOOOOPHHHHHHHHHHHH/rB:d1;s2;d3;s4;s5;s2;s3;s1d5;;s4;s8;;;s7;d10s13s14s15;s1;s6;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.735,2.0001,0;-1.7328,-.0038,0;0,-1,0;0,2.0104,0;-4.3287,-1.5075,0;1.7328,-.0038,0;0,-2,0;-3.9647,-.141,0;-2.9621,-1.8716,0;-2.5981,-.505,0;-3.4634,-1.0063,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-1.4822,-.4364,0;-1.9834,.4289,0;.5,-1,0;-.5,-1,0;2.1662,.2456,0;.433,-2.25,0;-4.4647,-.1417,0;-2.4621,-1.8708,0;
Duplicates	DB02209
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02209.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02209.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02209.sdf