CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04087 (4383)

Formula C₅H₁₃O₇P

MW 216.13

InChIKey YCHBTVQJICBXEI-XMBMESGPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.34

logP -1.8001

PSA 137.26

MR 41.7065

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -388.26489

PM7_Total_Energy_ev -3035.77141

PM7_Electronic_Energy_ev -15545.5819

PM7_Dipole_Debye 2.20728

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.184

PM7_LUMO_Energy_ev -0.285

PM7_COSMO_Area_square_ang 215.59

PM7_COSMO_Volue_cubic_ang 226.29

PM7_Electron_Affinity_ev 0.285

PM7_Ionization_Energy_ev 10.184

PM7_Energy_Gap_ev 9.899

PM7_Global_Hardness_ev 4.9495

PM7_Global_Softness_ev 0.2020406101626427

PM7_Chemical_Potential_ev -5.2345

PM7_Electronigativity_ev 5.2345

PM7_Back_Donation_Energy_ev -1.237375

PM7_Electrophilicity_ev 2.7679553742802305

OPENEYE_Name [(2~{R},3~{S})-2,3,5-trihydroxypentyl] dihydrogen phosphate

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

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

InChI 1/C5H13O7P/c6-2-1-4(7)5(8)3-12-13(9,10)11/h4-8H,1-3H2,(H2,9,10,11)/f/h9-10H

InChI_3D 1S/C5H13O7P/c6-2-1-4(7)5(8)3-12-13(9,10)11/h4-8H,1-3H2,(H2,9,10,11)/t4-,5+/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,7,8,9,6,10,11,12,13/E:(9,10,11)/F:1,2,3,4,5,7,8,9,10,11,6,12,13/E:(9,10)/rA:26cCCCCCOOOOOOOPHHHHHHHHHHHHH/rB:s1;;s1;s3s4;;s2;s4;s5;;;s3;d6s10s11s12;s1;s1;s2;s2;s3;s3;s4;s5;s7;s8;s9;s10;s11;/rC:;1,0,0;-3,0,0;-1,0,0;-2,0,0;-6,0,0;2,0,0;-1,-1,0;-2,1,0;-5,1,0;-5,-1,0;-4,0,0;-5,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-3,-.5,0;-3,.5,0;-1,.5,0;-2,-.5,0;2.25,.433,0;-.567,-1.25,0;-2.433,1.25,0;-5.433,1.25,0;-4.567,-1.25,0;

Duplicates DB04087

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04087.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04087.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04087.sdf

Formula	C₅H₁₃O₇P
MW	216.13
InChIKey	YCHBTVQJICBXEI-XMBMESGPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.34
logP	-1.8001
PSA	137.26
MR	41.7065
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-388.26489
PM7_Total_Energy_ev	-3035.77141
PM7_Electronic_Energy_ev	-15545.5819
PM7_Dipole_Debye	2.20728
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.184
PM7_LUMO_Energy_ev	-0.285
PM7_COSMO_Area_square_ang	215.59
PM7_COSMO_Volue_cubic_ang	226.29
PM7_Electron_Affinity_ev	0.285
PM7_Ionization_Energy_ev	10.184
PM7_Energy_Gap_ev	9.899
PM7_Global_Hardness_ev	4.9495
PM7_Global_Softness_ev	0.2020406101626427
PM7_Chemical_Potential_ev	-5.2345
PM7_Electronigativity_ev	5.2345
PM7_Back_Donation_Energy_ev	-1.237375
PM7_Electrophilicity_ev	2.7679553742802305
OPENEYE_Name	[(2~{R},3~{S})-2,3,5-trihydroxypentyl] dihydrogen phosphate
SMILES	C(CO)C(C(COP(=O)(O)O)O)O
Canonical_SMILES	OCC[C@@H]([C@@H](COP(=O)(O)O)O)O
InChI	1/C5H13O7P/c6-2-1-4(7)5(8)3-12-13(9,10)11/h4-8H,1-3H2,(H2,9,10,11)/f/h9-10H
InChI_3D	1S/C5H13O7P/c6-2-1-4(7)5(8)3-12-13(9,10)11/h4-8H,1-3H2,(H2,9,10,11)/t4-,5+/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,7,8,9,6,10,11,12,13/E:(9,10,11)/F:1,2,3,4,5,7,8,9,10,11,6,12,13/E:(9,10)/rA:26cCCCCCOOOOOOOPHHHHHHHHHHHHH/rB:s1;;s1;s3s4;;s2;s4;s5;;;s3;d6s10s11s12;s1;s1;s2;s2;s3;s3;s4;s5;s7;s8;s9;s10;s11;/rC:;1,0,0;-3,0,0;-1,0,0;-2,0,0;-6,0,0;2,0,0;-1,-1,0;-2,1,0;-5,1,0;-5,-1,0;-4,0,0;-5,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-3,-.5,0;-3,.5,0;-1,.5,0;-2,-.5,0;2.25,.433,0;-.567,-1.25,0;-2.433,1.25,0;-5.433,1.25,0;-4.567,-1.25,0;
Duplicates	DB04087
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04087.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04087.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04087.sdf