CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02093 (2352)

Formula C₅H₁₂NO₉P

MW 261.12

InChIKey OHQFMJPEBPCIEQ-IWWQAMEINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -3.04

logP -2.9253

PSA 186.59

MR 45.4377

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -428.03389

PM7_Total_Energy_ev -3797.63802

PM7_Electronic_Energy_ev -21382.20021

PM7_Dipole_Debye 2.60693

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.981

PM7_LUMO_Energy_ev -0.885

PM7_COSMO_Area_square_ang 233.64

PM7_COSMO_Volue_cubic_ang 256.63

PM7_Electron_Affinity_ev 0.885

PM7_Ionization_Energy_ev 9.981

PM7_Energy_Gap_ev 9.096

PM7_Global_Hardness_ev 4.548

PM7_Global_Softness_ev 0.2198768689533861

PM7_Chemical_Potential_ev -5.433

PM7_Electronigativity_ev 5.433

PM7_Back_Donation_Energy_ev -1.137

PM7_Electrophilicity_ev 3.245106530343008

OPENEYE_Name [(2~{R},3~{R},4~{S})-2,3,4-trihydroxy-5-(hydroxyamino)-5-oxo-pentyl] dihydrogen phosphate

SMILES C(=O)(C(C(C(COP(=O)(O)O)O)O)O)NO

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

InChI 1/C5H12NO9P/c7-2(1-15-16(12,13)14)3(8)4(9)5(10)6-11/h2-4,7-9,11H,1H2,(H,6,10)(H2,12,13,14)/f/h6,12-13H

InChI_3D 1S/C5H12NO9P/c7-2(1-15-16(12,13)14)3(8)4(9)5(10)6-11/h2-4,7-9,11H,1H2,(H,6,10)(H2,12,13,14)/t2-,3-,4+/m1/s1

AuxInfo 1/1/N:2,4,5,3,1,6,10,11,9,7,12,8,13,14,15,16/E:(12,13,14)/F:2,4,5,3,1,6,10,11,9,7,12,13,14,8,15,16/E:(12,13)/rA:28cCCCCCNOOOOOOOOOPHHHHHHHHHHHH/rB:;s1;s2;s3s4;s1;d1;;s3;s4;s5;s6;;;s2;d8s13s14s15;s2;s2;s3;s4;s5;s6;s9;s10;s11;s12;s13;s14;/rC:;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-3.5,-6.0622,0;.366,-1.366,0;-.634,-3.0981,0;-1.866,-1.2321,0;0,1.7321,0;-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;-1,.866,0;.799,-1.116,0;-.634,-3.5981,0;-1.866,-.7321,0;-.25,2.1651,0;-2.134,-6.1962,0;-3.866,-4.1962,0;

Duplicates DB02093

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02093.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02093.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02093.sdf

Formula	C₅H₁₂NO₉P
MW	261.12
InChIKey	OHQFMJPEBPCIEQ-IWWQAMEINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-3.04
logP	-2.9253
PSA	186.59
MR	45.4377
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-428.03389
PM7_Total_Energy_ev	-3797.63802
PM7_Electronic_Energy_ev	-21382.20021
PM7_Dipole_Debye	2.60693
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.981
PM7_LUMO_Energy_ev	-0.885
PM7_COSMO_Area_square_ang	233.64
PM7_COSMO_Volue_cubic_ang	256.63
PM7_Electron_Affinity_ev	0.885
PM7_Ionization_Energy_ev	9.981
PM7_Energy_Gap_ev	9.096
PM7_Global_Hardness_ev	4.548
PM7_Global_Softness_ev	0.2198768689533861
PM7_Chemical_Potential_ev	-5.433
PM7_Electronigativity_ev	5.433
PM7_Back_Donation_Energy_ev	-1.137
PM7_Electrophilicity_ev	3.245106530343008
OPENEYE_Name	[(2~{R},3~{R},4~{S})-2,3,4-trihydroxy-5-(hydroxyamino)-5-oxo-pentyl] dihydrogen phosphate
SMILES	C(=O)(C(C(C(COP(=O)(O)O)O)O)O)NO
Canonical_SMILES	ONC(=O)[C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
InChI	1/C5H12NO9P/c7-2(1-15-16(12,13)14)3(8)4(9)5(10)6-11/h2-4,7-9,11H,1H2,(H,6,10)(H2,12,13,14)/f/h6,12-13H
InChI_3D	1S/C5H12NO9P/c7-2(1-15-16(12,13)14)3(8)4(9)5(10)6-11/h2-4,7-9,11H,1H2,(H,6,10)(H2,12,13,14)/t2-,3-,4+/m1/s1
AuxInfo	1/1/N:2,4,5,3,1,6,10,11,9,7,12,8,13,14,15,16/E:(12,13,14)/F:2,4,5,3,1,6,10,11,9,7,12,13,14,8,15,16/E:(12,13)/rA:28cCCCCCNOOOOOOOOOPHHHHHHHHHHHH/rB:;s1;s2;s3s4;s1;d1;;s3;s4;s5;s6;;;s2;d8s13s14s15;s2;s2;s3;s4;s5;s6;s9;s10;s11;s12;s13;s14;/rC:;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-3.5,-6.0622,0;.366,-1.366,0;-.634,-3.0981,0;-1.866,-1.2321,0;0,1.7321,0;-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;-1,.866,0;.799,-1.116,0;-.634,-3.5981,0;-1.866,-.7321,0;-.25,2.1651,0;-2.134,-6.1962,0;-3.866,-4.1962,0;
Duplicates	DB02093
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02093.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02093.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02093.sdf