CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01785 (2016)

Formula C₅H₁₂O₇P₂

MW 246.09

InChIKey CBIDRCWHNCKSTO-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 8

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 0.83

logP 1.1789

PSA 132.91

MR 48.6574

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -418.95055

PM7_Total_Energy_ev -3199.67902

PM7_Electronic_Energy_ev -15818.47836

PM7_Dipole_Debye 3.00273

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.487

PM7_LUMO_Energy_ev -1.548

PM7_COSMO_Area_square_ang 241.84

PM7_COSMO_Volue_cubic_ang 252.43

PM7_Electron_Affinity_ev 1.548

PM7_Ionization_Energy_ev 9.487

PM7_Energy_Gap_ev 7.939

PM7_Global_Hardness_ev 3.9695

PM7_Global_Softness_ev 0.25192089683839275

PM7_Chemical_Potential_ev -5.5175

PM7_Electronigativity_ev 5.5175

PM7_Back_Donation_Energy_ev -0.992375

PM7_Electrophilicity_ev 3.8345895263887138

OPENEYE_Name 3-methylbut-2-enyl phosphono hydrogen phosphate

SMILES C(=C(C)C)COP(=O)(O)OP(=O)(O)O

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

InChI 1/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3H,4H2,1-2H3,(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/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8)

AuxInfo 1/1/N:3,4,1,5,2,6,8,9,7,10,11,12,13,14/E:(1,2)(6,7,8)(9,10)/F:3,4,1,5,2,8,9,6,10,7,11,12,13,14/E:(1,2)(6,7)/rA:26cCCCCCOOOOOOOPPHHHHHHHHHHHH/rB:d1;s2;s2;s1;;;;;;s5;;d6s8s9s12;d7s10s11s12;s1;s3;s3;s3;s4;s4;s4;s5;s5;s8;s9;s10;/rC:;-.5,-.866,0;0,-1.7321,0;-1.5,-.866,0;-.5,.866,0;1.0981,4.0981,0;-2.366,2.0981,0;.7321,2.7321,0;-.2679,4.4641,0;-2,3.4641,0;-1,1.7321,0;-.634,3.0981,0;.2321,3.5981,0;-1.5,2.5981,0;.5,0,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-.933,.616,0;-.067,1.116,0;1.2321,2.732,0;-.7679,4.4641,0;-2.5,3.4641,0;

Duplicates DB01785

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01785.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01785.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01785.sdf

Formula	C₅H₁₂O₇P₂
MW	246.09
InChIKey	CBIDRCWHNCKSTO-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	8
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	0.83
logP	1.1789
PSA	132.91
MR	48.6574
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-418.95055
PM7_Total_Energy_ev	-3199.67902
PM7_Electronic_Energy_ev	-15818.47836
PM7_Dipole_Debye	3.00273
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.487
PM7_LUMO_Energy_ev	-1.548
PM7_COSMO_Area_square_ang	241.84
PM7_COSMO_Volue_cubic_ang	252.43
PM7_Electron_Affinity_ev	1.548
PM7_Ionization_Energy_ev	9.487
PM7_Energy_Gap_ev	7.939
PM7_Global_Hardness_ev	3.9695
PM7_Global_Softness_ev	0.25192089683839275
PM7_Chemical_Potential_ev	-5.5175
PM7_Electronigativity_ev	5.5175
PM7_Back_Donation_Energy_ev	-0.992375
PM7_Electrophilicity_ev	3.8345895263887138
OPENEYE_Name	3-methylbut-2-enyl phosphono hydrogen phosphate
SMILES	C(=C(C)C)COP(=O)(O)OP(=O)(O)O
Canonical_SMILES	CC(=CCO[P@](=O)(OP(=O)(O)O)O)C
InChI	1/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3H,4H2,1-2H3,(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/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8)
AuxInfo	1/1/N:3,4,1,5,2,6,8,9,7,10,11,12,13,14/E:(1,2)(6,7,8)(9,10)/F:3,4,1,5,2,8,9,6,10,7,11,12,13,14/E:(1,2)(6,7)/rA:26cCCCCCOOOOOOOPPHHHHHHHHHHHH/rB:d1;s2;s2;s1;;;;;;s5;;d6s8s9s12;d7s10s11s12;s1;s3;s3;s3;s4;s4;s4;s5;s5;s8;s9;s10;/rC:;-.5,-.866,0;0,-1.7321,0;-1.5,-.866,0;-.5,.866,0;1.0981,4.0981,0;-2.366,2.0981,0;.7321,2.7321,0;-.2679,4.4641,0;-2,3.4641,0;-1,1.7321,0;-.634,3.0981,0;.2321,3.5981,0;-1.5,2.5981,0;.5,0,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-.933,.616,0;-.067,1.116,0;1.2321,2.732,0;-.7679,4.4641,0;-2.5,3.4641,0;
Duplicates	DB01785
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01785.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01785.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01785.sdf