CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16004_s0 (12720)

Formula C₅H₁₀O₁₀P₂

MW 292.08

InChIKey LDTZSTJLVYBEKB-YRINGDCXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 10

HB_Donor 6

HB_Acceptor 10

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -2.4

logP -1.1566

PSA 209.28

MR 51.6668

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -535.07342

PM7_Total_Energy_ev -4058.52223

PM7_Electronic_Energy_ev -22453.06295

PM7_Dipole_Debye 3.16091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.889

PM7_LUMO_Energy_ev 0.154

PM7_COSMO_Area_square_ang 243.74

PM7_COSMO_Volue_cubic_ang 278.12

PM7_Electron_Affinity_ev -0.154

PM7_Ionization_Energy_ev 9.889

PM7_Energy_Gap_ev 10.043

PM7_Global_Hardness_ev 5.0215

PM7_Global_Softness_ev 0.19914368216668327

PM7_Chemical_Potential_ev -4.8675

PM7_Electronigativity_ev 4.8675

PM7_Back_Donation_Energy_ev -1.255375

PM7_Electrophilicity_ev 2.3591114457831326

OPENEYE_Name (2~{R})-2-(diphosphonomethyl)butanedioic acid

SMILES C(=O)(CC(C(=O)O)C(P(=O)(O)O)P(=O)(O)O)O

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

InChI 1/C5H10O10P2/c6-3(7)1-2(4(8)9)5(16(10,11)12)17(13,14)15/h2,5H,1H2,(H,6,7)(H,8,9)(H2,10,11,12)(H2,13,14,15)/f/h6,8,10-11,13-14H

InChI_3D 1S/C5H10O10P2/c6-3(7)1-2(4(8)9)5(16(10,11)12)17(13,14)15/h2,5H,1H2,(H,6,7)(H,8,9)(H2,10,11,12)(H2,13,14,15)/t2-/m1/s1

AuxInfo 1/1/N:3,4,1,2,5,6,10,7,11,8,12,13,9,14,15,16,17/E:(6,7)(8,9)(10,11,12,13,14,15)(16,17)/gE:(3,4)/F:3,4,1,2,5,10,6,11,7,12,13,8,14,15,9,16,17/E:(10,11,13,14)(12,15)(16,17)/rA:27cCCCCCOOOOOOOOOOPPHHHHHHHHHH/rB:;s1;s2s3;s4;d1;d2;;;s1;s2;;;;;s5d8s12s13;s5d9s14s15;s3;s3;s4;s5;s10;s11;s12;s13;s14;s15;/rC:;-1.866,-1.2321,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-1.866,-.2321,0;-1.134,-3.9641,0;-1.134,-3.9641,0;-.5,.866,0;-2.7321,-1.7321,0;-.134,-2.2321,0;.2321,-3.5981,0;-2.866,-2.9641,0;-2.5,-4.3301,0;-.634,-3.0981,0;-2,-3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.933,-2.3481,0;-.25,1.299,0;-3.1651,-1.4821,0;.366,-2.2321,0;.2321,-4.0981,0;-3.299,-3.2141,0;-2.25,-4.7631,0;

Duplicates DB16004_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16004_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16004_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16004_s0.sdf

Formula	C₅H₁₀O₁₀P₂
MW	292.08
InChIKey	LDTZSTJLVYBEKB-YRINGDCXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	10
HB_Donor	6
HB_Acceptor	10
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-2.4
logP	-1.1566
PSA	209.28
MR	51.6668
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-535.07342
PM7_Total_Energy_ev	-4058.52223
PM7_Electronic_Energy_ev	-22453.06295
PM7_Dipole_Debye	3.16091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.889
PM7_LUMO_Energy_ev	0.154
PM7_COSMO_Area_square_ang	243.74
PM7_COSMO_Volue_cubic_ang	278.12
PM7_Electron_Affinity_ev	-0.154
PM7_Ionization_Energy_ev	9.889
PM7_Energy_Gap_ev	10.043
PM7_Global_Hardness_ev	5.0215
PM7_Global_Softness_ev	0.19914368216668327
PM7_Chemical_Potential_ev	-4.8675
PM7_Electronigativity_ev	4.8675
PM7_Back_Donation_Energy_ev	-1.255375
PM7_Electrophilicity_ev	2.3591114457831326
OPENEYE_Name	(2~{R})-2-(diphosphonomethyl)butanedioic acid
SMILES	C(=O)(CC(C(=O)O)C(P(=O)(O)O)P(=O)(O)O)O
Canonical_SMILES	OC(=O)C[C@@H](C(P(=O)(O)O)P(=O)(O)O)C(=O)O
InChI	1/C5H10O10P2/c6-3(7)1-2(4(8)9)5(16(10,11)12)17(13,14)15/h2,5H,1H2,(H,6,7)(H,8,9)(H2,10,11,12)(H2,13,14,15)/f/h6,8,10-11,13-14H
InChI_3D	1S/C5H10O10P2/c6-3(7)1-2(4(8)9)5(16(10,11)12)17(13,14)15/h2,5H,1H2,(H,6,7)(H,8,9)(H2,10,11,12)(H2,13,14,15)/t2-/m1/s1
AuxInfo	1/1/N:3,4,1,2,5,6,10,7,11,8,12,13,9,14,15,16,17/E:(6,7)(8,9)(10,11,12,13,14,15)(16,17)/gE:(3,4)/F:3,4,1,2,5,10,6,11,7,12,13,8,14,15,9,16,17/E:(10,11,13,14)(12,15)(16,17)/rA:27cCCCCCOOOOOOOOOOPPHHHHHHHHHH/rB:;s1;s2s3;s4;d1;d2;;;s1;s2;;;;;s5d8s12s13;s5d9s14s15;s3;s3;s4;s5;s10;s11;s12;s13;s14;s15;/rC:;-1.866,-1.2321,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-1.866,-.2321,0;-1.134,-3.9641,0;-1.134,-3.9641,0;-.5,.866,0;-2.7321,-1.7321,0;-.134,-2.2321,0;.2321,-3.5981,0;-2.866,-2.9641,0;-2.5,-4.3301,0;-.634,-3.0981,0;-2,-3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.933,-2.3481,0;-.25,1.299,0;-3.1651,-1.4821,0;.366,-2.2321,0;.2321,-4.0981,0;-3.299,-3.2141,0;-2.25,-4.7631,0;
Duplicates	DB16004_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16004_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16004_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16004_s0.sdf