CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04714 (5041)

Formula C₅H₁₂O₇P₂

MW 246.09

InChIKey NUHSROFQTUXZQQ-BZTMKREHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.77

logP 1.1789

PSA 132.91

MR 48.6574

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -421.75765

PM7_Total_Energy_ev -3199.74119

PM7_Electronic_Energy_ev -16537.92617

PM7_Dipole_Debye 2.94807

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.563

PM7_LUMO_Energy_ev -1.378

PM7_COSMO_Area_square_ang 224.91

PM7_COSMO_Volue_cubic_ang 258.28

PM7_Electron_Affinity_ev 1.378

PM7_Ionization_Energy_ev 9.563

PM7_Energy_Gap_ev 8.185

PM7_Global_Hardness_ev 4.0925

PM7_Global_Softness_ev 0.24434941967012827

PM7_Chemical_Potential_ev -5.4705

PM7_Electronigativity_ev 5.4705

PM7_Back_Donation_Energy_ev -1.023125

PM7_Electrophilicity_ev 3.656245601710446

OPENEYE_Name 3-methylbut-3-enyl phosphono hydrogen phosphate

SMILES C=C(C)CCOP(=O)(O)OP(=O)(O)O

Canonical_SMILES CC(=C)CCO[P@](=O)(OP(=O)(O)O)O

InChI 1/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8)/f/h6-7,9H

InChI_3D 1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8)

AuxInfo 1/1/N:1,3,4,5,2,6,8,9,7,10,11,12,13,14/E:(6,7,8)(9,10)/F:1,3,4,5,2,8,9,6,10,7,11,12,13,14/E:(6,7)/rA:26cCCCCCOOOOOOOPPHHHHHHHHHHHH/rB:d1;s2;s2;s4;;;;;;s5;;d6s8s9s12;d7s10s11s12;s1;s1;s3;s3;s3;s4;s4;s5;s5;s8;s9;s10;/rC:;1,0,0;1.5,.866,0;1.5,-.866,0;2,-1.7321,0;.4019,-4.9641,0;3.866,-2.9641,0;.7679,-3.5981,0;1.7679,-5.3301,0;3.5,-4.3301,0;2.5,-2.5981,0;2.134,-3.9641,0;1.2679,-4.4641,0;3,-3.4641,0;-.25,-.433,0;-.25,.433,0;1.933,.616,0;1.067,1.116,0;1.75,1.299,0;1.933,-.616,0;1.067,-1.116,0;2.433,-1.4821,0;1.567,-1.9821,0;.2679,-3.5981,0;2.2679,-5.3301,0;4,-4.3301,0;

Duplicates DB04714

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04714.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04714.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04714.sdf

Formula	C₅H₁₂O₇P₂
MW	246.09
InChIKey	NUHSROFQTUXZQQ-BZTMKREHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.77
logP	1.1789
PSA	132.91
MR	48.6574
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-421.75765
PM7_Total_Energy_ev	-3199.74119
PM7_Electronic_Energy_ev	-16537.92617
PM7_Dipole_Debye	2.94807
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.563
PM7_LUMO_Energy_ev	-1.378
PM7_COSMO_Area_square_ang	224.91
PM7_COSMO_Volue_cubic_ang	258.28
PM7_Electron_Affinity_ev	1.378
PM7_Ionization_Energy_ev	9.563
PM7_Energy_Gap_ev	8.185
PM7_Global_Hardness_ev	4.0925
PM7_Global_Softness_ev	0.24434941967012827
PM7_Chemical_Potential_ev	-5.4705
PM7_Electronigativity_ev	5.4705
PM7_Back_Donation_Energy_ev	-1.023125
PM7_Electrophilicity_ev	3.656245601710446
OPENEYE_Name	3-methylbut-3-enyl phosphono hydrogen phosphate
SMILES	C=C(C)CCOP(=O)(O)OP(=O)(O)O
Canonical_SMILES	CC(=C)CCO[P@](=O)(OP(=O)(O)O)O
InChI	1/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8)/f/h6-7,9H
InChI_3D	1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8)
AuxInfo	1/1/N:1,3,4,5,2,6,8,9,7,10,11,12,13,14/E:(6,7,8)(9,10)/F:1,3,4,5,2,8,9,6,10,7,11,12,13,14/E:(6,7)/rA:26cCCCCCOOOOOOOPPHHHHHHHHHHHH/rB:d1;s2;s2;s4;;;;;;s5;;d6s8s9s12;d7s10s11s12;s1;s1;s3;s3;s3;s4;s4;s5;s5;s8;s9;s10;/rC:;1,0,0;1.5,.866,0;1.5,-.866,0;2,-1.7321,0;.4019,-4.9641,0;3.866,-2.9641,0;.7679,-3.5981,0;1.7679,-5.3301,0;3.5,-4.3301,0;2.5,-2.5981,0;2.134,-3.9641,0;1.2679,-4.4641,0;3,-3.4641,0;-.25,-.433,0;-.25,.433,0;1.933,.616,0;1.067,1.116,0;1.75,1.299,0;1.933,-.616,0;1.067,-1.116,0;2.433,-1.4821,0;1.567,-1.9821,0;.2679,-3.5981,0;2.2679,-5.3301,0;4,-4.3301,0;
Duplicates	DB04714
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04714.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04714.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04714.sdf