CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02835 (3105)

Formula C₆H₁₄O₁₂P₂

MW 340.12

InChIKey RWHOZGRAXYWRNX-WZXCJNMENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -3.73

logP -2.9874

PSA 223.06

MR 57.5566

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -648.41251

PM7_Total_Energy_ev -4826.68729

PM7_Electronic_Energy_ev -30204.51993

PM7_Dipole_Debye 3.09726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.151

PM7_LUMO_Energy_ev -1.096

PM7_COSMO_Area_square_ang 278.72

PM7_COSMO_Volue_cubic_ang 311.06

PM7_Electron_Affinity_ev 1.096

PM7_Ionization_Energy_ev 10.151

PM7_Energy_Gap_ev 9.055

PM7_Global_Hardness_ev 4.5275

PM7_Global_Softness_ev 0.22087244616234125

PM7_Chemical_Potential_ev -5.6235

PM7_Electronigativity_ev 5.6235

PM7_Back_Donation_Energy_ev -1.131875

PM7_Electrophilicity_ev 3.4924077581446715

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

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

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

InChI 1/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/f/h10-11,13-14H

InChI_3D 1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/t2-,3-,4+,5-,6-/m1/s1

AuxInfo 1/1/N:6,4,2,1,3,5,11,10,12,8,15,16,7,13,14,18,9,17,20,19/E:(10,11,12)(13,14,15)/F:6,4,2,1,3,5,11,10,12,15,16,8,13,14,7,18,9,17,20,19/E:(10,11)(13,14)/rA:34cCCCCCCOOOOOOOOOOOOPPHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;;s4s5;s1;s2;s3;;;;;s5;s6;d7s13s14s17;d8s15s16s18;s1;s2;s3;s4;s5;s6;s6;s10;s11;s12;s13;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;1.9046,4.3177,0;-2.5096,5.9598,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;2.4973,3.0337,0;.6206,3.7251,0;-1.2256,5.3672,0;-3.1023,4.6758,0;1.2132,2.441,0;-1.8182,4.0831,0;1.5589,3.3794,0;-2.1639,5.0215,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;2.8816,3.3536,0;.2363,3.4052,0;-1.1407,5.8599,0;-3.1872,4.183,0;

Duplicates DB02835

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02835.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02835.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02835.sdf

Formula	C₆H₁₄O₁₂P₂
MW	340.12
InChIKey	RWHOZGRAXYWRNX-WZXCJNMENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-3.73
logP	-2.9874
PSA	223.06
MR	57.5566
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-648.41251
PM7_Total_Energy_ev	-4826.68729
PM7_Electronic_Energy_ev	-30204.51993
PM7_Dipole_Debye	3.09726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.151
PM7_LUMO_Energy_ev	-1.096
PM7_COSMO_Area_square_ang	278.72
PM7_COSMO_Volue_cubic_ang	311.06
PM7_Electron_Affinity_ev	1.096
PM7_Ionization_Energy_ev	10.151
PM7_Energy_Gap_ev	9.055
PM7_Global_Hardness_ev	4.5275
PM7_Global_Softness_ev	0.22087244616234125
PM7_Chemical_Potential_ev	-5.6235
PM7_Electronigativity_ev	5.6235
PM7_Back_Donation_Energy_ev	-1.131875
PM7_Electrophilicity_ev	3.4924077581446715
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(phosphonooxymethyl)tetrahydropyran-2-yl] dihydrogen phosphate
SMILES	C1(C(C(OC(C1O)OP(=O)(O)O)COP(=O)(O)O)O)O
Canonical_SMILES	O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H]([C@@H]([C@H]1O)O)OP(=O)(O)O
InChI	1/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/f/h10-11,13-14H
InChI_3D	1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/t2-,3-,4+,5-,6-/m1/s1
AuxInfo	1/1/N:6,4,2,1,3,5,11,10,12,8,15,16,7,13,14,18,9,17,20,19/E:(10,11,12)(13,14,15)/F:6,4,2,1,3,5,11,10,12,15,16,8,13,14,7,18,9,17,20,19/E:(10,11)(13,14)/rA:34cCCCCCCOOOOOOOOOOOOPPHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;;s4s5;s1;s2;s3;;;;;s5;s6;d7s13s14s17;d8s15s16s18;s1;s2;s3;s4;s5;s6;s6;s10;s11;s12;s13;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;1.9046,4.3177,0;-2.5096,5.9598,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;2.4973,3.0337,0;.6206,3.7251,0;-1.2256,5.3672,0;-3.1023,4.6758,0;1.2132,2.441,0;-1.8182,4.0831,0;1.5589,3.3794,0;-2.1639,5.0215,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;2.8816,3.3536,0;.2363,3.4052,0;-1.1407,5.8599,0;-3.1872,4.183,0;
Duplicates	DB02835
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02835.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02835.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02835.sdf