CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03392 (3679)

Formula C₈H₁₈NO₈P

MW 287.21

InChIKey LJBUJRWZZYUNKX-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.93

logP -1.8323

PSA 147.52

MR 57.8234

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -369.93909

PM7_Total_Energy_ev -3950.95592

PM7_Electronic_Energy_ev -25187.83811

PM7_Dipole_Debye 5.94383

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.218

PM7_LUMO_Energy_ev 0.233

PM7_COSMO_Area_square_ang 277.37

PM7_COSMO_Volue_cubic_ang 308.44

PM7_Electron_Affinity_ev -0.233

PM7_Ionization_Energy_ev 9.218

PM7_Energy_Gap_ev 9.451

PM7_Global_Hardness_ev 4.7255

PM7_Global_Softness_ev 0.21161781822029416

PM7_Chemical_Potential_ev -4.4925

PM7_Electronigativity_ev 4.4925

PM7_Back_Donation_Energy_ev -1.181375

PM7_Electrophilicity_ev 2.1354942598666806

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-2-(dimethoxyphosphorylamino)-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES C1(C(C(OC(C1O)NP(=O)(OC)OC)CO)O)O

Canonical_SMILES OC[C@H]1O[C@@H](NP(=O)(OC)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C8H18NO8P/c1-15-18(14,16-2)9-8-7(13)6(12)5(11)4(3-10)17-8/h4-8,10-13H,3H2,1-2H3,(H,9,14)/f/h9H

InChI_3D 1S/C8H18NO8P/c1-15-18(14,16-2)9-8-7(13)6(12)5(11)4(3-10)17-8/h4-8,10-13H,3H2,1-2H3,(H,9,14)/t4-,5-,6+,7-,8-/m1/s1

AuxInfo 1/1/N:6,7,8,4,2,1,3,5,9,15,13,12,14,10,16,17,11,18/E:(1,2)(15,16)/F:m/E:m/rA:36cCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;;s4;s5;;s4s5;s1;s2;s3;s8;s6;s7;s9d10s16s17;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s12;s13;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.3699,5.1929,0;-.4468,5.4505,0;-2.5903,1.1954,0;1.4725,3.1448,0;.0642,3.2736,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;1.6013,4.5531,0;.193,4.6819,0;.8327,3.9134,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;2.6897,4.8086,0;2.05,5.5772,0;2.7541,5.5128,0;-.8311,5.1306,0;-.0625,5.7704,0;-.7667,5.8348,0;-2.5025,.7032,0;-2.6781,1.6877,0;1.9652,3.2297,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;

Duplicates DB03392

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03392.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03392.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03392.sdf

Formula	C₈H₁₈NO₈P
MW	287.21
InChIKey	LJBUJRWZZYUNKX-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.93
logP	-1.8323
PSA	147.52
MR	57.8234
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-369.93909
PM7_Total_Energy_ev	-3950.95592
PM7_Electronic_Energy_ev	-25187.83811
PM7_Dipole_Debye	5.94383
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.218
PM7_LUMO_Energy_ev	0.233
PM7_COSMO_Area_square_ang	277.37
PM7_COSMO_Volue_cubic_ang	308.44
PM7_Electron_Affinity_ev	-0.233
PM7_Ionization_Energy_ev	9.218
PM7_Energy_Gap_ev	9.451
PM7_Global_Hardness_ev	4.7255
PM7_Global_Softness_ev	0.21161781822029416
PM7_Chemical_Potential_ev	-4.4925
PM7_Electronigativity_ev	4.4925
PM7_Back_Donation_Energy_ev	-1.181375
PM7_Electrophilicity_ev	2.1354942598666806
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-2-(dimethoxyphosphorylamino)-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C1(C(C(OC(C1O)NP(=O)(OC)OC)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](NP(=O)(OC)OC)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C8H18NO8P/c1-15-18(14,16-2)9-8-7(13)6(12)5(11)4(3-10)17-8/h4-8,10-13H,3H2,1-2H3,(H,9,14)/f/h9H
InChI_3D	1S/C8H18NO8P/c1-15-18(14,16-2)9-8-7(13)6(12)5(11)4(3-10)17-8/h4-8,10-13H,3H2,1-2H3,(H,9,14)/t4-,5-,6+,7-,8-/m1/s1
AuxInfo	1/1/N:6,7,8,4,2,1,3,5,9,15,13,12,14,10,16,17,11,18/E:(1,2)(15,16)/F:m/E:m/rA:36cCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;;s4;s5;;s4s5;s1;s2;s3;s8;s6;s7;s9d10s16s17;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s12;s13;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.3699,5.1929,0;-.4468,5.4505,0;-2.5903,1.1954,0;1.4725,3.1448,0;.0642,3.2736,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;1.6013,4.5531,0;.193,4.6819,0;.8327,3.9134,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;2.6897,4.8086,0;2.05,5.5772,0;2.7541,5.5128,0;-.8311,5.1306,0;-.0625,5.7704,0;-.7667,5.8348,0;-2.5025,.7032,0;-2.6781,1.6877,0;1.9652,3.2297,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;
Duplicates	DB03392
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03392.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03392.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03392.sdf