CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03936 (4231)

Formula C₅H₁₁O₇P

MW 214.11

InChIKey CYZZKTRFOOKUMT-DEPUQRHONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.42

logP -1.7837

PSA 126.26

MR 39.5157

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -363.13735

PM7_Total_Energy_ev -3007.9741

PM7_Electronic_Energy_ev -15405.33656

PM7_Dipole_Debye 4.64987

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.944

PM7_LUMO_Energy_ev -0.095

PM7_COSMO_Area_square_ang 201.79

PM7_COSMO_Volue_cubic_ang 212.26

PM7_Electron_Affinity_ev 0.095

PM7_Ionization_Energy_ev 9.944

PM7_Energy_Gap_ev 9.849

PM7_Global_Hardness_ev 4.9245

PM7_Global_Softness_ev 0.2030663011473246

PM7_Chemical_Potential_ev -5.0195

PM7_Electronigativity_ev 5.0195

PM7_Back_Donation_Energy_ev -1.231125

PM7_Electrophilicity_ev 2.5581663366839273

OPENEYE_Name [(2~{R},3~{R},4~{S})-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen phosphate

SMILES C1C(C(C(O1)COP(=O)(O)O)O)O

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

InChI 1/C5H11O7P/c6-3-1-11-4(5(3)7)2-12-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/f/h8-9H

InChI_3D 1S/C5H11O7P/c6-3-1-11-4(5(3)7)2-12-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5+/m0/s1

AuxInfo 1/1/N:1,5,2,4,3,8,9,6,10,11,7,12,13/E:(8,9,10)/F:1,5,2,4,3,8,9,10,11,6,7,12,13/E:(8,9)/rA:24cCCCCCOOOOOOOPHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1s4;s2;s3;;;s5;d6s10s11s12;s1;s1;s2;s3;s4;s5;s5;s8;s9;s10;s11;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;2.1899,2.4664,0;3.6927,5.0629,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;4.0572,3.6965,0;2.3263,4.6983,0;2.6908,3.3319,0;3.1918,4.1974,0;-.7634,.7487,0;-.5571,1.3845,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;1.7572,2.7169,0;2.6227,2.216,0;-.2234,-2.0341,0;2.8664,-.8424,0;4.4905,3.946,0;1.893,4.4488,0;

Duplicates DB03936

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03936.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03936.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03936.sdf

Formula	C₅H₁₁O₇P
MW	214.11
InChIKey	CYZZKTRFOOKUMT-DEPUQRHONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.42
logP	-1.7837
PSA	126.26
MR	39.5157
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-363.13735
PM7_Total_Energy_ev	-3007.9741
PM7_Electronic_Energy_ev	-15405.33656
PM7_Dipole_Debye	4.64987
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.944
PM7_LUMO_Energy_ev	-0.095
PM7_COSMO_Area_square_ang	201.79
PM7_COSMO_Volue_cubic_ang	212.26
PM7_Electron_Affinity_ev	0.095
PM7_Ionization_Energy_ev	9.944
PM7_Energy_Gap_ev	9.849
PM7_Global_Hardness_ev	4.9245
PM7_Global_Softness_ev	0.2030663011473246
PM7_Chemical_Potential_ev	-5.0195
PM7_Electronigativity_ev	5.0195
PM7_Back_Donation_Energy_ev	-1.231125
PM7_Electrophilicity_ev	2.5581663366839273
OPENEYE_Name	[(2~{R},3~{R},4~{S})-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	C1C(C(C(O1)COP(=O)(O)O)O)O
Canonical_SMILES	O[C@H]1CO[C@@H]([C@@H]1O)COP(=O)(O)O
InChI	1/C5H11O7P/c6-3-1-11-4(5(3)7)2-12-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/f/h8-9H
InChI_3D	1S/C5H11O7P/c6-3-1-11-4(5(3)7)2-12-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5+/m0/s1
AuxInfo	1/1/N:1,5,2,4,3,8,9,6,10,11,7,12,13/E:(8,9,10)/F:1,5,2,4,3,8,9,10,11,6,7,12,13/E:(8,9)/rA:24cCCCCCOOOOOOOPHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1s4;s2;s3;;;s5;d6s10s11s12;s1;s1;s2;s3;s4;s5;s5;s8;s9;s10;s11;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;2.1899,2.4664,0;3.6927,5.0629,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;4.0572,3.6965,0;2.3263,4.6983,0;2.6908,3.3319,0;3.1918,4.1974,0;-.7634,.7487,0;-.5571,1.3845,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;1.7572,2.7169,0;2.6227,2.216,0;-.2234,-2.0341,0;2.8664,-.8424,0;4.4905,3.946,0;1.893,4.4488,0;
Duplicates	DB03936
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03936.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03936.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03936.sdf