CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02760 (3030)

Formula C₆H₁₆O₁₂P₂

MW 342.13

InChIKey WOYYTQHMNDWRCW-FBJGXTGVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 35

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 8

HB_Acceptor 10

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -3.9

logP -3.3514

PSA 234.06

MR 59.7474

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -663.0272

PM7_Total_Energy_ev -4854.10799

PM7_Electronic_Energy_ev -28706.36653

PM7_Dipole_Debye 0.1056

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.35

PM7_LUMO_Energy_ev -0.609

PM7_COSMO_Area_square_ang 309.8

PM7_COSMO_Volue_cubic_ang 331.11

PM7_Electron_Affinity_ev 0.609

PM7_Ionization_Energy_ev 10.35

PM7_Energy_Gap_ev 9.741

PM7_Global_Hardness_ev 4.8705

PM7_Global_Softness_ev 0.2053177291859152

PM7_Chemical_Potential_ev -5.4795

PM7_Electronigativity_ev 5.4795

PM7_Back_Donation_Energy_ev -1.217625

PM7_Electrophilicity_ev 3.0823242223591008

OPENEYE_Name [(2~{S},3~{S},4~{R},5~{R})-2,3,4,5-tetrahydroxy-6-phosphonooxy-hexyl] dihydrogen phosphate

SMILES C(C(C(C(C(COP(=O)(O)O)O)O)O)O)OP(=O)(O)O

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

InChI 1/C6H16O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/f/h11-12,14-15H

InChI_3D 1S/C6H16O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,4+,5-,6+

AuxInfo 1/1/N:1,2,3,4,5,6,9,10,11,12,7,13,14,8,15,16,17,18,19,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)/gE:(1,2)/F:1,2,3,4,5,6,9,10,11,12,13,14,7,15,16,8,17,18,19,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,14,15)(13,16)(17,18)(19,20)/rA:36cCCCCCCOOOOOOOOOOOOPPHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;;;s3;s4;s5;s6;;;;;s1;s2;d7s13s14s17;d8s15s16s18;s1;s1;s2;s2;s3;s4;s5;s6;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;5,0,0;1,0,0;4,0,0;2,0,0;3,0,0;-3,0,0;8,0,0;1,1,0;4,-1,0;2,-1,0;3,1,0;-2,1,0;-2,-1,0;7,-1,0;7,1,0;-1,0,0;6,0,0;-2,0,0;7,0,0;0,-.5,0;0,.5,0;5,.5,0;5,-.5,0;1,-.5,0;4,.5,0;2,.5,0;3,-.5,0;.567,1.25,0;4.433,-1.25,0;1.567,-1.25,0;3.433,1.25,0;-2.433,1.25,0;-1.567,-1.25,0;7.433,-1.25,0;6.567,1.25,0;

Duplicates DB02760;DB04733

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02760.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02760.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02760.sdf

Formula	C₆H₁₆O₁₂P₂
MW	342.13
InChIKey	WOYYTQHMNDWRCW-FBJGXTGVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	35
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	8
HB_Acceptor	10
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-3.9
logP	-3.3514
PSA	234.06
MR	59.7474
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-663.0272
PM7_Total_Energy_ev	-4854.10799
PM7_Electronic_Energy_ev	-28706.36653
PM7_Dipole_Debye	0.1056
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.35
PM7_LUMO_Energy_ev	-0.609
PM7_COSMO_Area_square_ang	309.8
PM7_COSMO_Volue_cubic_ang	331.11
PM7_Electron_Affinity_ev	0.609
PM7_Ionization_Energy_ev	10.35
PM7_Energy_Gap_ev	9.741
PM7_Global_Hardness_ev	4.8705
PM7_Global_Softness_ev	0.2053177291859152
PM7_Chemical_Potential_ev	-5.4795
PM7_Electronigativity_ev	5.4795
PM7_Back_Donation_Energy_ev	-1.217625
PM7_Electrophilicity_ev	3.0823242223591008
OPENEYE_Name	[(2~{S},3~{S},4~{R},5~{R})-2,3,4,5-tetrahydroxy-6-phosphonooxy-hexyl] dihydrogen phosphate
SMILES	C(C(C(C(C(COP(=O)(O)O)O)O)O)O)OP(=O)(O)O
Canonical_SMILES	O[C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)[C@H](COP(=O)(O)O)O
InChI	1/C6H16O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/f/h11-12,14-15H
InChI_3D	1S/C6H16O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,4+,5-,6+
AuxInfo	1/1/N:1,2,3,4,5,6,9,10,11,12,7,13,14,8,15,16,17,18,19,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)/gE:(1,2)/F:1,2,3,4,5,6,9,10,11,12,13,14,7,15,16,8,17,18,19,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,14,15)(13,16)(17,18)(19,20)/rA:36cCCCCCCOOOOOOOOOOOOPPHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;;;s3;s4;s5;s6;;;;;s1;s2;d7s13s14s17;d8s15s16s18;s1;s1;s2;s2;s3;s4;s5;s6;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;5,0,0;1,0,0;4,0,0;2,0,0;3,0,0;-3,0,0;8,0,0;1,1,0;4,-1,0;2,-1,0;3,1,0;-2,1,0;-2,-1,0;7,-1,0;7,1,0;-1,0,0;6,0,0;-2,0,0;7,0,0;0,-.5,0;0,.5,0;5,.5,0;5,-.5,0;1,-.5,0;4,.5,0;2,.5,0;3,-.5,0;.567,1.25,0;4.433,-1.25,0;1.567,-1.25,0;3.433,1.25,0;-2.433,1.25,0;-1.567,-1.25,0;7.433,-1.25,0;6.567,1.25,0;
Duplicates	DB02760;DB04733
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02760.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02760.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02760.sdf