CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08431 (8033)

Formula C₇H₁₅O₄P

MW 194.17

InChIKey UXHVQAJQXZWLAW-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.51

logP 0.4295

PSA 98.07

MR 47.2881

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.86505

PM7_Total_Energy_ev -2421.39079

PM7_Electronic_Energy_ev -12492.01662

PM7_Dipole_Debye 2.99746

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.087

PM7_LUMO_Energy_ev -0.1

PM7_COSMO_Area_square_ang 221.38

PM7_COSMO_Volue_cubic_ang 232.39

PM7_Electron_Affinity_ev 0.1

PM7_Ionization_Energy_ev 10.087

PM7_Energy_Gap_ev 9.987

PM7_Global_Hardness_ev 4.9935

PM7_Global_Softness_ev 0.20026033843997196

PM7_Chemical_Potential_ev -5.0935

PM7_Electronigativity_ev 5.0935

PM7_Back_Donation_Energy_ev -1.248375

PM7_Electrophilicity_ev 2.5977513016922

OPENEYE_Name [(3~{R},4~{S})-4-hydroxy-3-methyl-2-oxo-hexyl]phosphinic acid

SMILES C(=O)(CP(=O)O)C(C)C(CC)O

Canonical_SMILES C[C@@H](C(=O)C[P@@H](=O)O)[C@H](CC)O

InChI 1/C7H15O4P/c1-3-6(8)5(2)7(9)4-12(10)11/h5-6,8,12H,3-4H2,1-2H3,(H,10,11)/f/h10H

InChI_3D 1S/C7H15O4P/c1-3-6(8)5(2)7(9)4-12(10)11/h5-6,8,12H,3-4H2,1-2H3,(H,10,11)/t5-,6+/m1/s1

AuxInfo 1/1/N:2,3,5,4,6,7,1,10,8,9,11,12/E:(10,11)/F:2,3,5,4,6,7,1,10,8,11,9,12/CRV:12.5/rA:27cCCCCCCCOOOOPHHHHHHHHHHHHHHH/rB:;;s1;s2;s1s3;s5s6;d1;;s7;;s4d9s11;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s7;s10;s11;s12;/rC:;2.0981,2.366,0;-1.366,.366,0;-.5,-.866,0;1.2321,1.866,0;-.5,.866,0;.366,1.366,0;1,0,0;-.134,-2.2321,0;-.134,2.2321,0;-1.5,-2.5981,0;-1,-1.7321,0;1.8481,2.799,0;2.3481,1.933,0;2.5311,2.616,0;-1.616,.799,0;-1.799,.116,0;-1.116,-.067,0;-.067,-1.116,0;-.933,-.616,0;1.4821,1.433,0;.9821,2.299,0;-.75,1.299,0;.616,.933,0;.116,2.6651,0;-1.25,-3.0311,0;-1.433,-1.4821,0;

Duplicates DB08431

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08431.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08431.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08431.sdf

Formula	C₇H₁₅O₄P
MW	194.17
InChIKey	UXHVQAJQXZWLAW-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.51
logP	0.4295
PSA	98.07
MR	47.2881
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.86505
PM7_Total_Energy_ev	-2421.39079
PM7_Electronic_Energy_ev	-12492.01662
PM7_Dipole_Debye	2.99746
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.087
PM7_LUMO_Energy_ev	-0.1
PM7_COSMO_Area_square_ang	221.38
PM7_COSMO_Volue_cubic_ang	232.39
PM7_Electron_Affinity_ev	0.1
PM7_Ionization_Energy_ev	10.087
PM7_Energy_Gap_ev	9.987
PM7_Global_Hardness_ev	4.9935
PM7_Global_Softness_ev	0.20026033843997196
PM7_Chemical_Potential_ev	-5.0935
PM7_Electronigativity_ev	5.0935
PM7_Back_Donation_Energy_ev	-1.248375
PM7_Electrophilicity_ev	2.5977513016922
OPENEYE_Name	[(3~{R},4~{S})-4-hydroxy-3-methyl-2-oxo-hexyl]phosphinic acid
SMILES	C(=O)(CP(=O)O)C(C)C(CC)O
Canonical_SMILES	C[C@@H](C(=O)C[P@@H](=O)O)[C@H](CC)O
InChI	1/C7H15O4P/c1-3-6(8)5(2)7(9)4-12(10)11/h5-6,8,12H,3-4H2,1-2H3,(H,10,11)/f/h10H
InChI_3D	1S/C7H15O4P/c1-3-6(8)5(2)7(9)4-12(10)11/h5-6,8,12H,3-4H2,1-2H3,(H,10,11)/t5-,6+/m1/s1
AuxInfo	1/1/N:2,3,5,4,6,7,1,10,8,9,11,12/E:(10,11)/F:2,3,5,4,6,7,1,10,8,11,9,12/CRV:12.5/rA:27cCCCCCCCOOOOPHHHHHHHHHHHHHHH/rB:;;s1;s2;s1s3;s5s6;d1;;s7;;s4d9s11;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s7;s10;s11;s12;/rC:;2.0981,2.366,0;-1.366,.366,0;-.5,-.866,0;1.2321,1.866,0;-.5,.866,0;.366,1.366,0;1,0,0;-.134,-2.2321,0;-.134,2.2321,0;-1.5,-2.5981,0;-1,-1.7321,0;1.8481,2.799,0;2.3481,1.933,0;2.5311,2.616,0;-1.616,.799,0;-1.799,.116,0;-1.116,-.067,0;-.067,-1.116,0;-.933,-.616,0;1.4821,1.433,0;.9821,2.299,0;-.75,1.299,0;.616,.933,0;.116,2.6651,0;-1.25,-3.0311,0;-1.433,-1.4821,0;
Duplicates	DB08431
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08431.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08431.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08431.sdf