CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03042 (3319)

Formula C₅H₁₁O₉P

MW 246.11

InChIKey HNECGPFIYSOYHF-HWVAXDMANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -2.74

logP -2.737

PSA 174.56

MR 43.4783

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -462.70562

PM7_Total_Energy_ev -3599.28449

PM7_Electronic_Energy_ev -18961.33978

PM7_Dipole_Debye 3.40042

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.571

PM7_LUMO_Energy_ev -0.749

PM7_COSMO_Area_square_ang 228.41

PM7_COSMO_Volue_cubic_ang 242.65

PM7_Electron_Affinity_ev 0.749

PM7_Ionization_Energy_ev 10.571

PM7_Energy_Gap_ev 9.822

PM7_Global_Hardness_ev 4.911

PM7_Global_Softness_ev 0.20362451639177356

PM7_Chemical_Potential_ev -5.66

PM7_Electronigativity_ev 5.66

PM7_Back_Donation_Energy_ev -1.22775

PM7_Electrophilicity_ev 3.2616167786601507

OPENEYE_Name (2~{S},3~{R},4~{R})-2,3,4-trihydroxy-5-phosphonooxy-pentanoic acid

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

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

InChI 1/C5H11O9P/c6-2(1-14-15(11,12)13)3(7)4(8)5(9)10/h2-4,6-8H,1H2,(H,9,10)(H2,11,12,13)/f/h9,11-12H

InChI_3D 1S/C5H11O9P/c6-2(1-14-15(11,12)13)3(7)4(8)5(9)10/h2-4,6-8H,1H2,(H,9,10)(H2,11,12,13)/t2-,3-,4+/m1/s1

AuxInfo 1/1/N:2,4,5,3,1,10,11,9,6,8,7,12,13,14,15/E:(9,10)(11,12,13)/F:2,4,5,3,1,10,11,9,8,6,12,13,7,14,15/E:(11,12)/rA:26cCCCCCOOOOOOOOOPHHHHHHHHHHH/rB:;s1;s2;s3s4;d1;;s1;s3;s4;s5;;;s2;d7s12s13s14;s2;s2;s3;s4;s5;s8;s9;s10;s11;s12;s13;/rC:;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-3.5,-6.0622,0;-.5,.866,0;.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;-2.433,-3.2141,0;-1.567,-3.7141,0;-.933,-.616,0;-1.933,-2.3481,0;-.567,-1.9821,0;-.25,1.299,0;.799,-1.116,0;-.634,-3.5981,0;-1.866,-.7321,0;-2.134,-6.1962,0;-3.866,-4.1962,0;

Duplicates DB03042

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03042.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03042.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03042.sdf

Formula	C₅H₁₁O₉P
MW	246.11
InChIKey	HNECGPFIYSOYHF-HWVAXDMANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-2.74
logP	-2.737
PSA	174.56
MR	43.4783
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-462.70562
PM7_Total_Energy_ev	-3599.28449
PM7_Electronic_Energy_ev	-18961.33978
PM7_Dipole_Debye	3.40042
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.571
PM7_LUMO_Energy_ev	-0.749
PM7_COSMO_Area_square_ang	228.41
PM7_COSMO_Volue_cubic_ang	242.65
PM7_Electron_Affinity_ev	0.749
PM7_Ionization_Energy_ev	10.571
PM7_Energy_Gap_ev	9.822
PM7_Global_Hardness_ev	4.911
PM7_Global_Softness_ev	0.20362451639177356
PM7_Chemical_Potential_ev	-5.66
PM7_Electronigativity_ev	5.66
PM7_Back_Donation_Energy_ev	-1.22775
PM7_Electrophilicity_ev	3.2616167786601507
OPENEYE_Name	(2~{S},3~{R},4~{R})-2,3,4-trihydroxy-5-phosphonooxy-pentanoic acid
SMILES	C(=O)(C(C(C(COP(=O)(O)O)O)O)O)O
Canonical_SMILES	O[C@@H]([C@H]([C@@H](C(=O)O)O)O)COP(=O)(O)O
InChI	1/C5H11O9P/c6-2(1-14-15(11,12)13)3(7)4(8)5(9)10/h2-4,6-8H,1H2,(H,9,10)(H2,11,12,13)/f/h9,11-12H
InChI_3D	1S/C5H11O9P/c6-2(1-14-15(11,12)13)3(7)4(8)5(9)10/h2-4,6-8H,1H2,(H,9,10)(H2,11,12,13)/t2-,3-,4+/m1/s1
AuxInfo	1/1/N:2,4,5,3,1,10,11,9,6,8,7,12,13,14,15/E:(9,10)(11,12,13)/F:2,4,5,3,1,10,11,9,8,6,12,13,7,14,15/E:(11,12)/rA:26cCCCCCOOOOOOOOOPHHHHHHHHHHH/rB:;s1;s2;s3s4;d1;;s1;s3;s4;s5;;;s2;d7s12s13s14;s2;s2;s3;s4;s5;s8;s9;s10;s11;s12;s13;/rC:;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-3.5,-6.0622,0;-.5,.866,0;.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;-2.433,-3.2141,0;-1.567,-3.7141,0;-.933,-.616,0;-1.933,-2.3481,0;-.567,-1.9821,0;-.25,1.299,0;.799,-1.116,0;-.634,-3.5981,0;-1.866,-.7321,0;-2.134,-6.1962,0;-3.866,-4.1962,0;
Duplicates	DB03042
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03042.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03042.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03042.sdf