CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190607_m1_s0 (104541)

Formula C₆H₁₁O₁₂P₂

MW 337.09

InChIKey XPYBSIWDXQFNMH-DFCNUASRNA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 12

HB_Donor 7

HB_Acceptor 10

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -5.91

logP -3.1432

PSA 230.9

MR 58.7856

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -597.62311

PM7_Total_Energy_ev -4784.49582

PM7_Electronic_Energy_ev -26707.86348

PM7_Dipole_Debye 24.84363

PM7_Point_Group C1

PM7_HOMO_Energy_ev 1.633

PM7_LUMO_Energy_ev 7.505

PM7_COSMO_Area_square_ang 295.85

PM7_COSMO_Volue_cubic_ang 315.18

PM7_Electron_Affinity_ev -7.505

PM7_Ionization_Energy_ev -1.633

PM7_Energy_Gap_ev 5.872

PM7_Global_Hardness_ev 2.936

PM7_Global_Softness_ev 0.3405994550408719

PM7_Chemical_Potential_ev 4.569

PM7_Electronigativity_ev -4.569

PM7_Back_Donation_Energy_ev -0.734

PM7_Electrophilicity_ev 3.5551364100817437

OPENEYE_Name [(3~{S},4~{R},5~{R})-3,4,5-trihydroxy-6-[hydroxy(oxido)phosphoryl]oxy-2-oxo-hexyl] phosphate

SMILES C(=O)(COP(=O)([O-])[O-])C(C(C(COP(=O)([O-])O)O)O)O

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

InChI 1/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/p-3/fC6H11O12P2/h11H/q-3

InChI_3D 1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m1/s1

AuxInfo 1/1/N:3,2,5,1,6,4,14,10,15,13,9,12,16,7,8,11,18,17,20,19/E:(11,12,13)(14,15,16)/F:3,2,5,1,6,4,14,10,15,13,16,9,12,7,8,11,18,17,20,19/E:(12,13)(14,15,16)/rA:31cCCCCCCO-O-O-OOOOOOOOOPPHHHHHHHHHHH/rB:s1;;s1;s3;s4s5;;;;d1;;;s4;s5;s6;;s2;s3;s7s8d11s17;s9d12s16s18;s2;s2;s3;s3;s4;s5;s6;s13;s14;s15;s16;/rC:;-.5,-.866,0;-2,3.4641,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;-2,-3.4641,0;-2.366,-2.0981,0;-3.866,4.6962,0;1,0,0;-.634,-3.0981,0;-2.134,5.6962,0;.366,1.366,0;-.634,3.0981,0;-1.866,1.2321,0;-3.5,6.0622,0;-1,-1.7321,0;-2.5,4.3301,0;-1.5,-2.5981,0;-3,5.1962,0;-.067,-1.116,0;-.933,-.616,0;-2.433,3.2141,0;-1.567,3.7141,0;-.933,.616,0;-1.933,2.3481,0;-.567,1.9821,0;.799,1.116,0;-.634,3.5981,0;-1.866,.7321,0;-4,6.0622,0;

Duplicates ChEBI190607_m1_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190607_m1_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190607_m1_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190607_m1_s0.sdf

Formula	C₆H₁₁O₁₂P₂
MW	337.09
InChIKey	XPYBSIWDXQFNMH-DFCNUASRNA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	12
HB_Donor	7
HB_Acceptor	10
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-5.91
logP	-3.1432
PSA	230.9
MR	58.7856
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-597.62311
PM7_Total_Energy_ev	-4784.49582
PM7_Electronic_Energy_ev	-26707.86348
PM7_Dipole_Debye	24.84363
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	1.633
PM7_LUMO_Energy_ev	7.505
PM7_COSMO_Area_square_ang	295.85
PM7_COSMO_Volue_cubic_ang	315.18
PM7_Electron_Affinity_ev	-7.505
PM7_Ionization_Energy_ev	-1.633
PM7_Energy_Gap_ev	5.872
PM7_Global_Hardness_ev	2.936
PM7_Global_Softness_ev	0.3405994550408719
PM7_Chemical_Potential_ev	4.569
PM7_Electronigativity_ev	-4.569
PM7_Back_Donation_Energy_ev	-0.734
PM7_Electrophilicity_ev	3.5551364100817437
OPENEYE_Name	[(3~{S},4~{R},5~{R})-3,4,5-trihydroxy-6-[hydroxy(oxido)phosphoryl]oxy-2-oxo-hexyl] phosphate
SMILES	C(=O)(COP(=O)([O-])[O-])C(C(C(COP(=O)([O-])O)O)O)O
Canonical_SMILES	O[C@@H]([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)COP(=O)(O)O
InChI	1/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/p-3/fC6H11O12P2/h11H/q-3
InChI_3D	1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m1/s1
AuxInfo	1/1/N:3,2,5,1,6,4,14,10,15,13,9,12,16,7,8,11,18,17,20,19/E:(11,12,13)(14,15,16)/F:3,2,5,1,6,4,14,10,15,13,16,9,12,7,8,11,18,17,20,19/E:(12,13)(14,15,16)/rA:31cCCCCCCO-O-O-OOOOOOOOOPPHHHHHHHHHHH/rB:s1;;s1;s3;s4s5;;;;d1;;;s4;s5;s6;;s2;s3;s7s8d11s17;s9d12s16s18;s2;s2;s3;s3;s4;s5;s6;s13;s14;s15;s16;/rC:;-.5,-.866,0;-2,3.4641,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;-2,-3.4641,0;-2.366,-2.0981,0;-3.866,4.6962,0;1,0,0;-.634,-3.0981,0;-2.134,5.6962,0;.366,1.366,0;-.634,3.0981,0;-1.866,1.2321,0;-3.5,6.0622,0;-1,-1.7321,0;-2.5,4.3301,0;-1.5,-2.5981,0;-3,5.1962,0;-.067,-1.116,0;-.933,-.616,0;-2.433,3.2141,0;-1.567,3.7141,0;-.933,.616,0;-1.933,2.3481,0;-.567,1.9821,0;.799,1.116,0;-.634,3.5981,0;-1.866,.7321,0;-4,6.0622,0;
Duplicates	ChEBI190607_m1_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190607_m1_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190607_m1_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190607_m1_s0.sdf