CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02552 (2830)

Formula C₁₀H₂₀O₇P₂

MW 314.21

InChIKey GVVPGTZRZFNKDS-YMKVGHJJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 38

Rotat_Bonds 11

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 1.8

logP 2.9054

PSA 132.91

MR 72.2184

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -423.25484

PM7_Total_Energy_ev -3921.84225

PM7_Electronic_Energy_ev -24392.70921

PM7_Dipole_Debye 3.02571

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.225

PM7_LUMO_Energy_ev -1.514

PM7_COSMO_Area_square_ang 311.29

PM7_COSMO_Volue_cubic_ang 364.91

PM7_Electron_Affinity_ev 1.514

PM7_Ionization_Energy_ev 9.225

PM7_Energy_Gap_ev 7.711

PM7_Global_Hardness_ev 3.8555

PM7_Global_Softness_ev 0.25936973155232784

PM7_Chemical_Potential_ev -5.3695

PM7_Electronigativity_ev 5.3695

PM7_Back_Donation_Energy_ev -0.963875

PM7_Electrophilicity_ev 3.7390131305926597

OPENEYE_Name [(2~{E})-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate

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

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

InChI 1/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/f/h11-12,14H

InChI_3D 1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/b10-7+

AuxInfo 1/1/N:5,6,7,8,1,10,2,9,3,4,11,13,14,12,15,16,17,18,19/E:(1,2)(11,12,13)(14,15)/F:5,6,7,8,1,10,2,9,3,4,13,14,11,15,12,16,17,18,19/E:(1,2)(11,12)/rA:39cCCCCCCCCCCOOOOOOOPPHHHHHHHHHHHHHHHHHHHH/rB:;d1;w2;s3;s3;s4;s1;s2;s4s8;;;;;;s9;;d11s13s14s17;d12s15s16s17;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;/rC:;-1,3.4641,0;-.5,-.866,0;-1.5,2.5981,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;-.5,.866,0;0,3.4641,0;-1,1.7321,0;2,6.4641,0;2,2.4641,0;1,5.4641,0;3,5.4641,0;3,3.4641,0;1,3.4641,0;2,4.4641,0;2,5.4641,0;2,3.4641,0;.5,0,0;-1.25,3.8971,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-.067,1.116,0;-.933,.616,0;0,2.9641,0;0,3.9641,0;-1.433,1.4821,0;-.567,1.9821,0;.75,5.8971,0;3.25,5.0311,0;3.25,3.0311,0;

Duplicates DB02552

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02552.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02552.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02552.sdf

Formula	C₁₀H₂₀O₇P₂
MW	314.21
InChIKey	GVVPGTZRZFNKDS-YMKVGHJJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	38
Rotat_Bonds	11
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	1.8
logP	2.9054
PSA	132.91
MR	72.2184
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-423.25484
PM7_Total_Energy_ev	-3921.84225
PM7_Electronic_Energy_ev	-24392.70921
PM7_Dipole_Debye	3.02571
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.225
PM7_LUMO_Energy_ev	-1.514
PM7_COSMO_Area_square_ang	311.29
PM7_COSMO_Volue_cubic_ang	364.91
PM7_Electron_Affinity_ev	1.514
PM7_Ionization_Energy_ev	9.225
PM7_Energy_Gap_ev	7.711
PM7_Global_Hardness_ev	3.8555
PM7_Global_Softness_ev	0.25936973155232784
PM7_Chemical_Potential_ev	-5.3695
PM7_Electronigativity_ev	5.3695
PM7_Back_Donation_Energy_ev	-0.963875
PM7_Electrophilicity_ev	3.7390131305926597
OPENEYE_Name	[(2~{E})-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate
SMILES	C(=C(C)C)CCC(=CCOP(=O)(O)OP(=O)(O)O)C
Canonical_SMILES	C/C(=CCO[P@](=O)(OP(=O)(O)O)O)/CCC=C(C)C
InChI	1/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/f/h11-12,14H
InChI_3D	1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/b10-7+
AuxInfo	1/1/N:5,6,7,8,1,10,2,9,3,4,11,13,14,12,15,16,17,18,19/E:(1,2)(11,12,13)(14,15)/F:5,6,7,8,1,10,2,9,3,4,13,14,11,15,12,16,17,18,19/E:(1,2)(11,12)/rA:39cCCCCCCCCCCOOOOOOOPPHHHHHHHHHHHHHHHHHHHH/rB:;d1;w2;s3;s3;s4;s1;s2;s4s8;;;;;;s9;;d11s13s14s17;d12s15s16s17;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;/rC:;-1,3.4641,0;-.5,-.866,0;-1.5,2.5981,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;-.5,.866,0;0,3.4641,0;-1,1.7321,0;2,6.4641,0;2,2.4641,0;1,5.4641,0;3,5.4641,0;3,3.4641,0;1,3.4641,0;2,4.4641,0;2,5.4641,0;2,3.4641,0;.5,0,0;-1.25,3.8971,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-.067,1.116,0;-.933,.616,0;0,2.9641,0;0,3.9641,0;-1.433,1.4821,0;-.567,1.9821,0;.75,5.8971,0;3.25,5.0311,0;3.25,3.0311,0;
Duplicates	DB02552
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02552.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02552.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02552.sdf