CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06830 (6140)

Formula C₇H₁₈O₇P₂

MW 276.16

InChIKey IJEGNOYPWRBKAE-BZMATWFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 0.9583

PSA 154.91

MR 58.937

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -415.97349

PM7_Total_Energy_ev -3525.63447

PM7_Electronic_Energy_ev -20245.60448

PM7_Dipole_Debye 1.95213

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.512

PM7_LUMO_Energy_ev -0.241

PM7_COSMO_Area_square_ang 274.37

PM7_COSMO_Volue_cubic_ang 301.7

PM7_Electron_Affinity_ev 0.241

PM7_Ionization_Energy_ev 9.512

PM7_Energy_Gap_ev 9.271

PM7_Global_Hardness_ev 4.6355

PM7_Global_Softness_ev 0.21572645885017797

PM7_Chemical_Potential_ev -4.8765

PM7_Electronigativity_ev 4.8765

PM7_Back_Donation_Energy_ev -1.158875

PM7_Electrophilicity_ev 2.565014804228239

OPENEYE_Name (1-hydroxy-1-phosphono-heptyl)phosphonic acid

SMILES CCCCCCC(O)(P(=O)(O)O)P(=O)(O)O

Canonical_SMILES CCCCCCC(P(=O)(O)O)(P(=O)(O)O)O

InChI 1/C7H18O7P2/c1-2-3-4-5-6-7(8,15(9,10)11)16(12,13)14/h8H,2-6H2,1H3,(H2,9,10,11)(H2,12,13,14)/f/h9-10,12-13H

InChI_3D 1S/C7H18O7P2/c1-2-3-4-5-6-7(8,15(9,10)11)16(12,13)14/h8H,2-6H2,1H3,(H2,9,10,11)(H2,12,13,14)

AuxInfo 1/1/N:1,2,3,4,5,6,7,10,8,11,12,9,13,14,15,16/E:(9,10,11,12,13,14)(15,16)/gE:(1,2)/F:1,2,3,4,5,6,7,10,11,12,8,13,14,9,15,16/E:(9,10,12,13)(11,14)(15,16)/rA:34nCCCCCCCOOOOOOOPPHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;;;s7;;;;;s7d8s11s12;s7d9s13s14;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s10;s11;s12;s13;s14;/rC:;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;0,6,0;1,7,0;1,7,0;-1,6,0;1,5,0;2,6,0;-1,7,0;0,8,0;1,6,0;0,7,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;-.5,4,0;.5,4,0;-.5,5,0;.5,5,0;-1.25,5.567,0;1.433,4.75,0;2.25,6.433,0;-1.25,7.433,0;.433,8.25,0;

Duplicates DB06830

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06830.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06830.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06830.sdf

Formula	C₇H₁₈O₇P₂
MW	276.16
InChIKey	IJEGNOYPWRBKAE-BZMATWFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	0.9583
PSA	154.91
MR	58.937
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-415.97349
PM7_Total_Energy_ev	-3525.63447
PM7_Electronic_Energy_ev	-20245.60448
PM7_Dipole_Debye	1.95213
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.512
PM7_LUMO_Energy_ev	-0.241
PM7_COSMO_Area_square_ang	274.37
PM7_COSMO_Volue_cubic_ang	301.7
PM7_Electron_Affinity_ev	0.241
PM7_Ionization_Energy_ev	9.512
PM7_Energy_Gap_ev	9.271
PM7_Global_Hardness_ev	4.6355
PM7_Global_Softness_ev	0.21572645885017797
PM7_Chemical_Potential_ev	-4.8765
PM7_Electronigativity_ev	4.8765
PM7_Back_Donation_Energy_ev	-1.158875
PM7_Electrophilicity_ev	2.565014804228239
OPENEYE_Name	(1-hydroxy-1-phosphono-heptyl)phosphonic acid
SMILES	CCCCCCC(O)(P(=O)(O)O)P(=O)(O)O
Canonical_SMILES	CCCCCCC(P(=O)(O)O)(P(=O)(O)O)O
InChI	1/C7H18O7P2/c1-2-3-4-5-6-7(8,15(9,10)11)16(12,13)14/h8H,2-6H2,1H3,(H2,9,10,11)(H2,12,13,14)/f/h9-10,12-13H
InChI_3D	1S/C7H18O7P2/c1-2-3-4-5-6-7(8,15(9,10)11)16(12,13)14/h8H,2-6H2,1H3,(H2,9,10,11)(H2,12,13,14)
AuxInfo	1/1/N:1,2,3,4,5,6,7,10,8,11,12,9,13,14,15,16/E:(9,10,11,12,13,14)(15,16)/gE:(1,2)/F:1,2,3,4,5,6,7,10,11,12,8,13,14,9,15,16/E:(9,10,12,13)(11,14)(15,16)/rA:34nCCCCCCCOOOOOOOPPHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;;;s7;;;;;s7d8s11s12;s7d9s13s14;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s10;s11;s12;s13;s14;/rC:;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;0,6,0;1,7,0;1,7,0;-1,6,0;1,5,0;2,6,0;-1,7,0;0,8,0;1,6,0;0,7,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;-.5,4,0;.5,4,0;-.5,5,0;.5,5,0;-1.25,5.567,0;1.433,4.75,0;2.25,6.433,0;-1.25,7.433,0;.433,8.25,0;
Duplicates	DB06830
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06830.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06830.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06830.sdf