CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04277_t0 (4590)

Formula C₆H₁₃O₉P

MW 260.14

InChIKey GSXOAOHZAIYLCY-BAINRFMONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -3.23

logP -3.2602

PSA 174.56

MR 47.8753

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -456.61961

PM7_Total_Energy_ev -3748.88061

PM7_Electronic_Energy_ev -20211.60326

PM7_Dipole_Debye 2.81964

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.506

PM7_LUMO_Energy_ev -0.73

PM7_COSMO_Area_square_ang 252.58

PM7_COSMO_Volue_cubic_ang 264.66

PM7_Electron_Affinity_ev 0.73

PM7_Ionization_Energy_ev 10.506

PM7_Energy_Gap_ev 9.776

PM7_Global_Hardness_ev 4.888

PM7_Global_Softness_ev 0.20458265139116202

PM7_Chemical_Potential_ev -5.618

PM7_Electronigativity_ev 5.618

PM7_Back_Donation_Energy_ev -1.222

PM7_Electrophilicity_ev 3.2285110474631753

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

SMILES C(=O)(CO)C(C(C(COP(=O)(O)O)O)O)O

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

InChI 1/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/f/h12-13H

InChI_3D 1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6+/m1/s1

AuxInfo 1/1/N:2,3,1,5,4,6,9,7,11,10,12,8,13,14,15,16/E:(12,13,14)/F:2,3,1,5,4,6,9,7,11,10,12,13,14,8,15,16/E:(12,13)/rA:29cCCCCCCOOOOOOOOOPHHHHHHHHHHHHH/rB:s1;;s1;s3;s4s5;d1;;s2;s4;s5;s6;;;s3;d8s13s14s15;s2;s2;s3;s3;s4;s5;s6;s9;s10;s11;s12;s13;s14;/rC:;-.5,-.866,0;-2,3.4641,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;1,0,0;-3.5,6.0622,0;-1,-1.7321,0;.366,1.366,0;-.634,3.0981,0;-1.866,1.2321,0;-2.134,5.6962,0;-3.866,4.6962,0;-2.5,4.3301,0;-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;-.75,-2.1651,0;.799,1.116,0;-.634,3.5981,0;-1.866,.7321,0;-2.134,6.1962,0;-3.866,4.1962,0;

Duplicates DB04277_t0;DB04493_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04277_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04277_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04277_t0.sdf

Formula	C₆H₁₃O₉P
MW	260.14
InChIKey	GSXOAOHZAIYLCY-BAINRFMONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-3.23
logP	-3.2602
PSA	174.56
MR	47.8753
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-456.61961
PM7_Total_Energy_ev	-3748.88061
PM7_Electronic_Energy_ev	-20211.60326
PM7_Dipole_Debye	2.81964
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.506
PM7_LUMO_Energy_ev	-0.73
PM7_COSMO_Area_square_ang	252.58
PM7_COSMO_Volue_cubic_ang	264.66
PM7_Electron_Affinity_ev	0.73
PM7_Ionization_Energy_ev	10.506
PM7_Energy_Gap_ev	9.776
PM7_Global_Hardness_ev	4.888
PM7_Global_Softness_ev	0.20458265139116202
PM7_Chemical_Potential_ev	-5.618
PM7_Electronigativity_ev	5.618
PM7_Back_Donation_Energy_ev	-1.222
PM7_Electrophilicity_ev	3.2285110474631753
OPENEYE_Name	[(2~{R},3~{S},4~{S})-2,3,4,6-tetrahydroxy-5-oxo-hexyl] dihydrogen phosphate
SMILES	C(=O)(CO)C(C(C(COP(=O)(O)O)O)O)O
Canonical_SMILES	OCC(=O)[C@H]([C@H]([C@@H](COP(=O)(O)O)O)O)O
InChI	1/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/f/h12-13H
InChI_3D	1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6+/m1/s1
AuxInfo	1/1/N:2,3,1,5,4,6,9,7,11,10,12,8,13,14,15,16/E:(12,13,14)/F:2,3,1,5,4,6,9,7,11,10,12,13,14,8,15,16/E:(12,13)/rA:29cCCCCCCOOOOOOOOOPHHHHHHHHHHHHH/rB:s1;;s1;s3;s4s5;d1;;s2;s4;s5;s6;;;s3;d8s13s14s15;s2;s2;s3;s3;s4;s5;s6;s9;s10;s11;s12;s13;s14;/rC:;-.5,-.866,0;-2,3.4641,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;1,0,0;-3.5,6.0622,0;-1,-1.7321,0;.366,1.366,0;-.634,3.0981,0;-1.866,1.2321,0;-2.134,5.6962,0;-3.866,4.6962,0;-2.5,4.3301,0;-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;-.75,-2.1651,0;.799,1.116,0;-.634,3.5981,0;-1.866,.7321,0;-2.134,6.1962,0;-3.866,4.1962,0;
Duplicates	DB04277_t0;DB04493_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04277_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04277_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04277_t0.sdf