CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02508 (2785)

Formula C₅H₁₄O₇P₂

MW 248.11

InChIKey IPFXNYPSBSIFOB-BZTMKREHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 27

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 1.55

logP 1.2588

PSA 132.91

MR 49.1314

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -440.95454

PM7_Total_Energy_ev -3227.28819

PM7_Electronic_Energy_ev -16499.89912

PM7_Dipole_Debye 2.29654

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.673

PM7_LUMO_Energy_ev -1.578

PM7_COSMO_Area_square_ang 244.82

PM7_COSMO_Volue_cubic_ang 259.38

PM7_Electron_Affinity_ev 1.578

PM7_Ionization_Energy_ev 9.673

PM7_Energy_Gap_ev 8.095

PM7_Global_Hardness_ev 4.0475

PM7_Global_Softness_ev 0.24706609017912293

PM7_Chemical_Potential_ev -5.6255

PM7_Electronigativity_ev 5.6255

PM7_Back_Donation_Energy_ev -1.011875

PM7_Electrophilicity_ev 3.9093576590487955

OPENEYE_Name isopentyl phosphono hydrogen phosphate

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

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

InChI 1/C5H14O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h5H,3-4H2,1-2H3,(H,9,10)(H2,6,7,8)/f/h6-7,9H

InChI_3D 1S/C5H14O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h5H,3-4H2,1-2H3,(H,9,10)(H2,6,7,8)

AuxInfo 1/1/N:1,2,3,4,5,6,8,9,7,10,11,12,13,14/E:(1,2)(6,7,8)(9,10)/F:1,2,3,4,5,8,9,6,10,7,11,12,13,14/E:(1,2)(6,7)/rA:28cCCCCCOOOOOOOPPHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;;;;;;s4;;d6s8s9s12;d7s10s11s12;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s8;s9;s10;/rC:;1,1,0;0,2,0;0,3,0;0,1,0;3,5,0;-1,5,0;2,4,0;2,6,0;0,6,0;0,4,0;1,5,0;2,5,0;0,5,0;.5,0,0;0,-.5,0;-.5,0,0;1,.5,0;1,1.5,0;1.5,1,0;.5,2,0;-.5,2,0;-.5,3,0;.5,3,0;-.5,1,0;2.433,3.75,0;1.567,6.25,0;-.433,6.25,0;

Duplicates DB02508

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02508.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02508.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02508.sdf

Formula	C₅H₁₄O₇P₂
MW	248.11
InChIKey	IPFXNYPSBSIFOB-BZTMKREHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	27
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	1.55
logP	1.2588
PSA	132.91
MR	49.1314
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-440.95454
PM7_Total_Energy_ev	-3227.28819
PM7_Electronic_Energy_ev	-16499.89912
PM7_Dipole_Debye	2.29654
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.673
PM7_LUMO_Energy_ev	-1.578
PM7_COSMO_Area_square_ang	244.82
PM7_COSMO_Volue_cubic_ang	259.38
PM7_Electron_Affinity_ev	1.578
PM7_Ionization_Energy_ev	9.673
PM7_Energy_Gap_ev	8.095
PM7_Global_Hardness_ev	4.0475
PM7_Global_Softness_ev	0.24706609017912293
PM7_Chemical_Potential_ev	-5.6255
PM7_Electronigativity_ev	5.6255
PM7_Back_Donation_Energy_ev	-1.011875
PM7_Electrophilicity_ev	3.9093576590487955
OPENEYE_Name	isopentyl phosphono hydrogen phosphate
SMILES	CC(C)CCOP(=O)(O)OP(=O)(O)O
Canonical_SMILES	CC(CCO[P@](=O)(OP(=O)(O)O)O)C
InChI	1/C5H14O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h5H,3-4H2,1-2H3,(H,9,10)(H2,6,7,8)/f/h6-7,9H
InChI_3D	1S/C5H14O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h5H,3-4H2,1-2H3,(H,9,10)(H2,6,7,8)
AuxInfo	1/1/N:1,2,3,4,5,6,8,9,7,10,11,12,13,14/E:(1,2)(6,7,8)(9,10)/F:1,2,3,4,5,8,9,6,10,7,11,12,13,14/E:(1,2)(6,7)/rA:28cCCCCCOOOOOOOPPHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;;;;;;s4;;d6s8s9s12;d7s10s11s12;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s8;s9;s10;/rC:;1,1,0;0,2,0;0,3,0;0,1,0;3,5,0;-1,5,0;2,4,0;2,6,0;0,6,0;0,4,0;1,5,0;2,5,0;0,5,0;.5,0,0;0,-.5,0;-.5,0,0;1,.5,0;1,1.5,0;1.5,1,0;.5,2,0;-.5,2,0;-.5,3,0;.5,3,0;-.5,1,0;2.433,3.75,0;1.567,6.25,0;-.433,6.25,0;
Duplicates	DB02508
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02508.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02508.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02508.sdf