CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03101 (3382)

Formula C₅H₁₁O₈P

MW 230.11

InChIKey YXJDFQJKERBOBM-XMBMESGPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.4

logP -2.4653

PSA 146.49

MR 40.6775

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -402.97231

PM7_Total_Energy_ev -3303.32719

PM7_Electronic_Energy_ev -17243.02055

PM7_Dipole_Debye 3.7568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.29

PM7_LUMO_Energy_ev -0.84

PM7_COSMO_Area_square_ang 217.16

PM7_COSMO_Volue_cubic_ang 226.9

PM7_Electron_Affinity_ev 0.84

PM7_Ionization_Energy_ev 10.29

PM7_Energy_Gap_ev 9.45

PM7_Global_Hardness_ev 4.725

PM7_Global_Softness_ev 0.21164021164021163

PM7_Chemical_Potential_ev -5.565

PM7_Electronigativity_ev 5.565

PM7_Back_Donation_Energy_ev -1.18125

PM7_Electrophilicity_ev 3.2771666666666666

OPENEYE_Name [(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl] dihydrogen phosphate

SMILES C1(C(C(OC1CO)OP(=O)(O)O)O)O

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

InChI 1/C5H11O8P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/f/h9-10H

InChI_3D 1S/C5H11O8P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5-/m1/s1

AuxInfo 1/1/N:5,3,1,2,4,10,8,9,6,11,12,7,13,14/E:(9,10,11)/F:5,3,1,2,4,10,8,9,11,12,6,7,13,14/E:(9,10)/rA:25cCCCCCOOOOOOOOPHHHHHHHHHHH/rB:s1;s1;s2;s3;;s3s4;s1;s2;s5;;;s4;d6s11s12s13;s1;s2;s3;s4;s5;s5;s8;s9;s10;s11;s12;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.1837,2.4661,0;2.8161,3.5483,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;-1.6849,3.3314,0;3.1806,2.1819,0;1.4497,3.1837,0;1.8142,1.8173,0;2.3151,2.6828,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;1.7697,.7476,0;-1.6163,2.2155,0;-.751,2.7167,0;-.2234,-2.0341,0;2.8664,-.8424,0;-2.1849,3.3307,0;3.6139,2.4314,0;1.0164,2.9342,0;

Duplicates DB03101

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03101.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03101.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03101.sdf

Formula	C₅H₁₁O₈P
MW	230.11
InChIKey	YXJDFQJKERBOBM-XMBMESGPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.4
logP	-2.4653
PSA	146.49
MR	40.6775
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-402.97231
PM7_Total_Energy_ev	-3303.32719
PM7_Electronic_Energy_ev	-17243.02055
PM7_Dipole_Debye	3.7568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.29
PM7_LUMO_Energy_ev	-0.84
PM7_COSMO_Area_square_ang	217.16
PM7_COSMO_Volue_cubic_ang	226.9
PM7_Electron_Affinity_ev	0.84
PM7_Ionization_Energy_ev	10.29
PM7_Energy_Gap_ev	9.45
PM7_Global_Hardness_ev	4.725
PM7_Global_Softness_ev	0.21164021164021163
PM7_Chemical_Potential_ev	-5.565
PM7_Electronigativity_ev	5.565
PM7_Back_Donation_Energy_ev	-1.18125
PM7_Electrophilicity_ev	3.2771666666666666
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl] dihydrogen phosphate
SMILES	C1(C(C(OC1CO)OP(=O)(O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H]([C@@H]([C@@H]1O)O)OP(=O)(O)O
InChI	1/C5H11O8P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/f/h9-10H
InChI_3D	1S/C5H11O8P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5-/m1/s1
AuxInfo	1/1/N:5,3,1,2,4,10,8,9,6,11,12,7,13,14/E:(9,10,11)/F:5,3,1,2,4,10,8,9,11,12,6,7,13,14/E:(9,10)/rA:25cCCCCCOOOOOOOOPHHHHHHHHHHH/rB:s1;s1;s2;s3;;s3s4;s1;s2;s5;;;s4;d6s11s12s13;s1;s2;s3;s4;s5;s5;s8;s9;s10;s11;s12;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.1837,2.4661,0;2.8161,3.5483,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;-1.6849,3.3314,0;3.1806,2.1819,0;1.4497,3.1837,0;1.8142,1.8173,0;2.3151,2.6828,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;1.7697,.7476,0;-1.6163,2.2155,0;-.751,2.7167,0;-.2234,-2.0341,0;2.8664,-.8424,0;-2.1849,3.3307,0;3.6139,2.4314,0;1.0164,2.9342,0;
Duplicates	DB03101
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03101.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03101.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03101.sdf