CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04195 (4502)

Formula C₇H₁₅O₉P

MW 274.16

InChIKey QZBAZODTRUGOQS-BAINRFMONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -2.44

logP -2.7143

PSA 166.72

MR 51.4913

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -462.64205

PM7_Total_Energy_ev -3898.67101

PM7_Electronic_Energy_ev -24037.34494

PM7_Dipole_Debye 0.77156

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.142

PM7_LUMO_Energy_ev -0.982

PM7_COSMO_Area_square_ang 246.62

PM7_COSMO_Volue_cubic_ang 276.94

PM7_Electron_Affinity_ev 0.982

PM7_Ionization_Energy_ev 10.142

PM7_Energy_Gap_ev 9.16

PM7_Global_Hardness_ev 4.58

PM7_Global_Softness_ev 0.2183406113537118

PM7_Chemical_Potential_ev -5.562

PM7_Electronigativity_ev 5.562

PM7_Back_Donation_Energy_ev -1.145

PM7_Electrophilicity_ev 3.3772755458515284

OPENEYE_Name [(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methyl-tetrahydropyran-2-yl] dihydrogen phosphate

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

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

InChI 1/C7H15O9P/c1-7(16-17(12,13)14)6(11)5(10)4(9)3(2-8)15-7/h3-6,8-11H,2H2,1H3,(H2,12,13,14)/f/h12-13H

InChI_3D 1S/C7H15O9P/c1-7(16-17(12,13)14)6(11)5(10)4(9)3(2-8)15-7/h3-6,8-11H,2H2,1H3,(H2,12,13,14)/t3-,4-,5+,6-,7-/m1/s1

AuxInfo 1/1/N:6,7,4,2,1,3,5,13,11,10,12,8,14,15,9,16,17/E:(12,13,14)/F:6,7,4,2,1,3,5,13,11,10,12,14,15,8,9,16,17/E:(12,13)/rA:32cCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s5;s4;;s4s5;s1;s2;s3;s7;;;s5;d8s14s15s16;s1;s2;s3;s4;s6;s6;s6;s7;s7;s10;s11;s12;s13;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.4725,3.1448,0;-1.4725,3.1448,0;3.3992,.0354,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;4.5592,.8443,0;3.7504,2.0043,0;2.5903,1.1954,0;3.5748,1.0198,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;4.8814,1.2266,0;4.2205,2.1744,0;

Duplicates DB04195

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04195.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04195.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04195.sdf

Formula	C₇H₁₅O₉P
MW	274.16
InChIKey	QZBAZODTRUGOQS-BAINRFMONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-2.44
logP	-2.7143
PSA	166.72
MR	51.4913
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-462.64205
PM7_Total_Energy_ev	-3898.67101
PM7_Electronic_Energy_ev	-24037.34494
PM7_Dipole_Debye	0.77156
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.142
PM7_LUMO_Energy_ev	-0.982
PM7_COSMO_Area_square_ang	246.62
PM7_COSMO_Volue_cubic_ang	276.94
PM7_Electron_Affinity_ev	0.982
PM7_Ionization_Energy_ev	10.142
PM7_Energy_Gap_ev	9.16
PM7_Global_Hardness_ev	4.58
PM7_Global_Softness_ev	0.2183406113537118
PM7_Chemical_Potential_ev	-5.562
PM7_Electronigativity_ev	5.562
PM7_Back_Donation_Energy_ev	-1.145
PM7_Electrophilicity_ev	3.3772755458515284
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methyl-tetrahydropyran-2-yl] dihydrogen phosphate
SMILES	C1(C(C(OC(C1O)(C)OP(=O)(O)O)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@](C)(OP(=O)(O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C7H15O9P/c1-7(16-17(12,13)14)6(11)5(10)4(9)3(2-8)15-7/h3-6,8-11H,2H2,1H3,(H2,12,13,14)/f/h12-13H
InChI_3D	1S/C7H15O9P/c1-7(16-17(12,13)14)6(11)5(10)4(9)3(2-8)15-7/h3-6,8-11H,2H2,1H3,(H2,12,13,14)/t3-,4-,5+,6-,7-/m1/s1
AuxInfo	1/1/N:6,7,4,2,1,3,5,13,11,10,12,8,14,15,9,16,17/E:(12,13,14)/F:6,7,4,2,1,3,5,13,11,10,12,14,15,8,9,16,17/E:(12,13)/rA:32cCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s5;s4;;s4s5;s1;s2;s3;s7;;;s5;d8s14s15s16;s1;s2;s3;s4;s6;s6;s6;s7;s7;s10;s11;s12;s13;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.4725,3.1448,0;-1.4725,3.1448,0;3.3992,.0354,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;4.5592,.8443,0;3.7504,2.0043,0;2.5903,1.1954,0;3.5748,1.0198,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;4.8814,1.2266,0;4.2205,2.1744,0;
Duplicates	DB04195
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04195.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04195.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04195.sdf