CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01840 (2079)

Formula C₇H₁₅O₇P

MW 242.17

InChIKey CZQSGBWQBMZTMQ-BAINRFMONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 7

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP -2.63

logP -1.8571

PSA 148.26

MR 50.9233

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -353.02532

PM7_Total_Energy_ev -3307.16608

PM7_Electronic_Energy_ev -17531.28776

PM7_Dipole_Debye 2.36581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.055

PM7_LUMO_Energy_ev -0.754

PM7_COSMO_Area_square_ang 254.85

PM7_COSMO_Volue_cubic_ang 267.32

PM7_Electron_Affinity_ev 0.754

PM7_Ionization_Energy_ev 10.055

PM7_Energy_Gap_ev 9.301

PM7_Global_Hardness_ev 4.6505

PM7_Global_Softness_ev 0.21503064186646598

PM7_Chemical_Potential_ev -5.4045

PM7_Electronigativity_ev 5.4045

PM7_Back_Donation_Energy_ev -1.162625

PM7_Electrophilicity_ev 3.140374180195678

OPENEYE_Name [(~{E},3~{R},4~{S},5~{R})-3,4,5,7-tetrahydroxyhept-1-enyl]phosphonic acid

SMILES C(=CP(=O)(O)O)C(C(C(CCO)O)O)O

Canonical_SMILES OCC[C@H]([C@@H]([C@@H](/C=C/P(=O)(O)O)O)O)O

InChI 1/C7H15O7P/c8-3-1-5(9)7(11)6(10)2-4-15(12,13)14/h2,4-11H,1,3H2,(H2,12,13,14)/f/h12-13H

InChI_3D 1S/C7H15O7P/c8-3-1-5(9)7(11)6(10)2-4-15(12,13)14/h2,4-11H,1,3H2,(H2,12,13,14)/b4-2+/t5-,6-,7+/m1/s1

AuxInfo 1/1/N:3,1,4,2,6,5,7,9,11,10,12,8,13,14,15/E:(12,13,14)/F:3,1,4,2,6,5,7,9,11,10,12,13,14,8,15/E:(12,13)/rA:30cCCCCCCCOOOOOOOPHHHHHHHHHHHHHHH/rB:w1;;s3;s1;s3;s5s6;;s4;s5;s6;s7;;;s2d8s13s14;s1;s2;s3;s3;s4;s4;s5;s6;s7;s9;s10;s11;s12;s13;s14;/rC:;-.5,-.866,0;-2,3.4641,0;-2.5,4.3301,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;.866,-1.2321,0;-3,5.1962,0;.366,1.366,0;-.634,3.0981,0;-1.866,1.2321,0;-.866,-2.2321,0;.5,-2.5981,0;0,-1.7321,0;.5,0,0;-1,-.866,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.933,4.0801,0;-2.067,4.5801,0;-.933,.616,0;-1.933,2.3481,0;-.567,1.9821,0;-3.5,5.1962,0;.799,1.116,0;-.634,3.5981,0;-1.866,.7321,0;-.866,-2.7321,0;1,-2.5981,0;

Duplicates DB01840

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01840.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01840.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01840.sdf

Formula	C₇H₁₅O₇P
MW	242.17
InChIKey	CZQSGBWQBMZTMQ-BAINRFMONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	7
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	-2.63
logP	-1.8571
PSA	148.26
MR	50.9233
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-353.02532
PM7_Total_Energy_ev	-3307.16608
PM7_Electronic_Energy_ev	-17531.28776
PM7_Dipole_Debye	2.36581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.055
PM7_LUMO_Energy_ev	-0.754
PM7_COSMO_Area_square_ang	254.85
PM7_COSMO_Volue_cubic_ang	267.32
PM7_Electron_Affinity_ev	0.754
PM7_Ionization_Energy_ev	10.055
PM7_Energy_Gap_ev	9.301
PM7_Global_Hardness_ev	4.6505
PM7_Global_Softness_ev	0.21503064186646598
PM7_Chemical_Potential_ev	-5.4045
PM7_Electronigativity_ev	5.4045
PM7_Back_Donation_Energy_ev	-1.162625
PM7_Electrophilicity_ev	3.140374180195678
OPENEYE_Name	[(~{E},3~{R},4~{S},5~{R})-3,4,5,7-tetrahydroxyhept-1-enyl]phosphonic acid
SMILES	C(=CP(=O)(O)O)C(C(C(CCO)O)O)O
Canonical_SMILES	OCC[C@H]([C@@H]([C@@H](/C=C/P(=O)(O)O)O)O)O
InChI	1/C7H15O7P/c8-3-1-5(9)7(11)6(10)2-4-15(12,13)14/h2,4-11H,1,3H2,(H2,12,13,14)/f/h12-13H
InChI_3D	1S/C7H15O7P/c8-3-1-5(9)7(11)6(10)2-4-15(12,13)14/h2,4-11H,1,3H2,(H2,12,13,14)/b4-2+/t5-,6-,7+/m1/s1
AuxInfo	1/1/N:3,1,4,2,6,5,7,9,11,10,12,8,13,14,15/E:(12,13,14)/F:3,1,4,2,6,5,7,9,11,10,12,13,14,8,15/E:(12,13)/rA:30cCCCCCCCOOOOOOOPHHHHHHHHHHHHHHH/rB:w1;;s3;s1;s3;s5s6;;s4;s5;s6;s7;;;s2d8s13s14;s1;s2;s3;s3;s4;s4;s5;s6;s7;s9;s10;s11;s12;s13;s14;/rC:;-.5,-.866,0;-2,3.4641,0;-2.5,4.3301,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;.866,-1.2321,0;-3,5.1962,0;.366,1.366,0;-.634,3.0981,0;-1.866,1.2321,0;-.866,-2.2321,0;.5,-2.5981,0;0,-1.7321,0;.5,0,0;-1,-.866,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.933,4.0801,0;-2.067,4.5801,0;-.933,.616,0;-1.933,2.3481,0;-.567,1.9821,0;-3.5,5.1962,0;.799,1.116,0;-.634,3.5981,0;-1.866,.7321,0;-.866,-2.7321,0;1,-2.5981,0;
Duplicates	DB01840
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01840.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01840.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01840.sdf