CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04127 (4425)

Formula C₅H₁₁O₈P

MW 230.11

InChIKey KTVPXOYAKDPRHY-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 -2.74

logP -2.4653

PSA 146.49

MR 40.6775

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -409.18104

PM7_Total_Energy_ev -3303.50616

PM7_Electronic_Energy_ev -17684.58857

PM7_Dipole_Debye 3.43365

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.976

PM7_LUMO_Energy_ev -0.112

PM7_COSMO_Area_square_ang 207.27

PM7_COSMO_Volue_cubic_ang 223.64

PM7_Electron_Affinity_ev 0.112

PM7_Ionization_Energy_ev 9.976

PM7_Energy_Gap_ev 9.864

PM7_Global_Hardness_ev 4.932

PM7_Global_Softness_ev 0.20275750202757503

PM7_Chemical_Potential_ev -5.044

PM7_Electronigativity_ev 5.044

PM7_Back_Donation_Energy_ev -1.233

PM7_Electrophilicity_ev 2.579271695052717

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{R})-3,4,5-trihydroxytetrahydrofuran-2-yl]methyl dihydrogen phosphate

SMILES C1(C(C(OC1COP(=O)(O)O)O)O)O

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

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

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

AuxInfo 1/1/N:5,3,1,2,4,8,9,10,6,11,12,13,7,14/E:(9,10,11)/F:5,3,1,2,4,8,9,10,11,12,6,13,7,14/E:(9,10)/rA:25cCCCCCOOOOOOOOPHHHHHHHHHHH/rB:s1;s1;s2;s3;;s3s4;s1;s2;s4;;;s5;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;-2.6874,5.062,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;1.8142,1.8173,0;-1.3208,4.698,0;-3.0514,3.6955,0;-1.6849,3.3314,0;-2.1861,4.1967,0;-.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;1.5647,2.2506,0;-1.3215,5.198,0;-3.0507,3.1955,0;

Duplicates DB04127;DB04352

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04127.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04127.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04127.sdf

Formula	C₅H₁₁O₈P
MW	230.11
InChIKey	KTVPXOYAKDPRHY-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	-2.74
logP	-2.4653
PSA	146.49
MR	40.6775
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-409.18104
PM7_Total_Energy_ev	-3303.50616
PM7_Electronic_Energy_ev	-17684.58857
PM7_Dipole_Debye	3.43365
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.976
PM7_LUMO_Energy_ev	-0.112
PM7_COSMO_Area_square_ang	207.27
PM7_COSMO_Volue_cubic_ang	223.64
PM7_Electron_Affinity_ev	0.112
PM7_Ionization_Energy_ev	9.976
PM7_Energy_Gap_ev	9.864
PM7_Global_Hardness_ev	4.932
PM7_Global_Softness_ev	0.20275750202757503
PM7_Chemical_Potential_ev	-5.044
PM7_Electronigativity_ev	5.044
PM7_Back_Donation_Energy_ev	-1.233
PM7_Electrophilicity_ev	2.579271695052717
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R})-3,4,5-trihydroxytetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	C1(C(C(OC1COP(=O)(O)O)O)O)O
Canonical_SMILES	O[C@@H]1[C@H](O)O[C@@H]([C@H]1O)COP(=O)(O)O
InChI	1/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/f/h9-10H
InChI_3D	1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4+,5-/m1/s1
AuxInfo	1/1/N:5,3,1,2,4,8,9,10,6,11,12,13,7,14/E:(9,10,11)/F:5,3,1,2,4,8,9,10,11,12,6,13,7,14/E:(9,10)/rA:25cCCCCCOOOOOOOOPHHHHHHHHHHH/rB:s1;s1;s2;s3;;s3s4;s1;s2;s4;;;s5;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;-2.6874,5.062,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;1.8142,1.8173,0;-1.3208,4.698,0;-3.0514,3.6955,0;-1.6849,3.3314,0;-2.1861,4.1967,0;-.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;1.5647,2.2506,0;-1.3215,5.198,0;-3.0507,3.1955,0;
Duplicates	DB04127;DB04352
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04127.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04127.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04127.sdf