CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04496 (4803)

Formula C₄H₁₀NO₈P

MW 231.1

InChIKey JJQQOJRGUHNREK-LIWYFPSVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -2.4

logP -2.2862

PSA 166.36

MR 39.4689

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -385.20594

PM7_Total_Energy_ev -3352.52974

PM7_Electronic_Energy_ev -17122.70002

PM7_Dipole_Debye 2.28924

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.916

PM7_LUMO_Energy_ev -0.425

PM7_COSMO_Area_square_ang 211.48

PM7_COSMO_Volue_cubic_ang 221.44

PM7_Electron_Affinity_ev 0.425

PM7_Ionization_Energy_ev 9.916

PM7_Energy_Gap_ev 9.491

PM7_Global_Hardness_ev 4.7455

PM7_Global_Softness_ev 0.21072595090085344

PM7_Chemical_Potential_ev -5.1705

PM7_Electronigativity_ev 5.1705

PM7_Back_Donation_Energy_ev -1.186375

PM7_Electrophilicity_ev 2.8167811874407334

OPENEYE_Name [(2~{R},3~{R})-2,3-dihydroxy-4-(hydroxyamino)-4-oxo-butyl] dihydrogen phosphate

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

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

InChI 1/C4H10NO8P/c6-2(1-13-14(10,11)12)3(7)4(8)5-9/h2-3,6-7,9H,1H2,(H,5,8)(H2,10,11,12)/f/h5,10-11H

InChI_3D 1S/C4H10NO8P/c6-2(1-13-14(10,11)12)3(7)4(8)5-9/h2-3,6-7,9H,1H2,(H,5,8)(H2,10,11,12)/t2-,3-/m1/s1

AuxInfo 1/1/N:2,4,3,1,5,9,8,6,10,7,11,12,13,14/E:(10,11,12)/F:2,4,3,1,5,9,8,6,10,11,12,7,13,14/E:(10,11)/rA:24cCCCCNOOOOOOOOPHHHHHHHHHH/rB:;s1;s2s3;s1;d1;;s3;s4;s5;;;s2;d7s11s12s13;s2;s2;s3;s4;s5;s8;s9;s10;s11;s12;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-3,-5.1962,0;.366,-1.366,0;-1.866,-1.2321,0;0,1.7321,0;-3.366,-3.8301,0;-1.634,-4.8301,0;-2,-3.4641,0;-2.5,-4.3301,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-.933,-.616,0;-.567,-1.9821,0;-1,.866,0;.799,-1.116,0;-2.299,-1.4821,0;-.25,2.1651,0;-3.799,-4.0801,0;-1.201,-4.5801,0;

Duplicates DB04496

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04496.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04496.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04496.sdf

Formula	C₄H₁₀NO₈P
MW	231.1
InChIKey	JJQQOJRGUHNREK-LIWYFPSVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-2.4
logP	-2.2862
PSA	166.36
MR	39.4689
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-385.20594
PM7_Total_Energy_ev	-3352.52974
PM7_Electronic_Energy_ev	-17122.70002
PM7_Dipole_Debye	2.28924
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.916
PM7_LUMO_Energy_ev	-0.425
PM7_COSMO_Area_square_ang	211.48
PM7_COSMO_Volue_cubic_ang	221.44
PM7_Electron_Affinity_ev	0.425
PM7_Ionization_Energy_ev	9.916
PM7_Energy_Gap_ev	9.491
PM7_Global_Hardness_ev	4.7455
PM7_Global_Softness_ev	0.21072595090085344
PM7_Chemical_Potential_ev	-5.1705
PM7_Electronigativity_ev	5.1705
PM7_Back_Donation_Energy_ev	-1.186375
PM7_Electrophilicity_ev	2.8167811874407334
OPENEYE_Name	[(2~{R},3~{R})-2,3-dihydroxy-4-(hydroxyamino)-4-oxo-butyl] dihydrogen phosphate
SMILES	C(=O)(C(C(COP(=O)(O)O)O)O)NO
Canonical_SMILES	ONC(=O)[C@@H]([C@@H](COP(=O)(O)O)O)O
InChI	1/C4H10NO8P/c6-2(1-13-14(10,11)12)3(7)4(8)5-9/h2-3,6-7,9H,1H2,(H,5,8)(H2,10,11,12)/f/h5,10-11H
InChI_3D	1S/C4H10NO8P/c6-2(1-13-14(10,11)12)3(7)4(8)5-9/h2-3,6-7,9H,1H2,(H,5,8)(H2,10,11,12)/t2-,3-/m1/s1
AuxInfo	1/1/N:2,4,3,1,5,9,8,6,10,7,11,12,13,14/E:(10,11,12)/F:2,4,3,1,5,9,8,6,10,11,12,7,13,14/E:(10,11)/rA:24cCCCCNOOOOOOOOPHHHHHHHHHH/rB:;s1;s2s3;s1;d1;;s3;s4;s5;;;s2;d7s11s12s13;s2;s2;s3;s4;s5;s8;s9;s10;s11;s12;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-3,-5.1962,0;.366,-1.366,0;-1.866,-1.2321,0;0,1.7321,0;-3.366,-3.8301,0;-1.634,-4.8301,0;-2,-3.4641,0;-2.5,-4.3301,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-.933,-.616,0;-.567,-1.9821,0;-1,.866,0;.799,-1.116,0;-2.299,-1.4821,0;-.25,2.1651,0;-3.799,-4.0801,0;-1.201,-4.5801,0;
Duplicates	DB04496
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04496.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04496.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04496.sdf