CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111695 (12768)

Formula C₉H₂₂O₆P₂

MW 288.22

InChIKey OZKFUXZUWPRXHB-WZXCJNMENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 38

Rotat_Bonds 13

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.58

logP 2.4185

PSA 134.68

MR 67.3512

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -394.79507

PM7_Total_Energy_ev -3530.74698

PM7_Electronic_Energy_ev -20993.03748

PM7_Dipole_Debye 1.07819

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.509

PM7_LUMO_Energy_ev 0.634

PM7_COSMO_Area_square_ang 309.14

PM7_COSMO_Volue_cubic_ang 335.48

PM7_Electron_Affinity_ev -0.634

PM7_Ionization_Energy_ev 9.509

PM7_Energy_Gap_ev 10.143

PM7_Global_Hardness_ev 5.0715

PM7_Global_Softness_ev 0.19718032140392389

PM7_Chemical_Potential_ev -4.4375

PM7_Electronigativity_ev 4.4375

PM7_Back_Donation_Energy_ev -1.267875

PM7_Electrophilicity_ev 1.941378906635118

OPENEYE_Name 1-phosphonononylphosphonic acid

SMILES CCCCCCCCC(P(=O)(O)O)P(=O)(O)O

Canonical_SMILES CCCCCCCCC(P(=O)(O)O)P(=O)(O)O

InChI 1/C9H22O6P2/c1-2-3-4-5-6-7-8-9(16(10,11)12)17(13,14)15/h9H,2-8H2,1H3,(H2,10,11,12)(H2,13,14,15)/f/h10-11,13-14H

InChI_3D 1S/C9H22O6P2/c1-2-3-4-5-6-7-8-9(16(10,11)12)17(13,14)15/h9H,2-8H2,1H3,(H2,10,11,12)(H2,13,14,15)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,12,13,11,14,15,16,17/E:(10,11,12,13,14,15)(16,17)/gE:(1,2)/F:1,2,3,4,5,6,7,8,9,12,13,10,14,15,11,16,17/E:(10,11,13,14)(12,15)(16,17)/rA:39nCCCCCCCCCOOOOOOPPHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s8;;;;;;;s9d10s12s13;s9d11s14s15;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;s13;s14;s15;/rC:;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;0,6,0;0,7,0;0,8,0;1,7,0;-1,7,0;1,9,0;2,8,0;-1,9,0;-2,8,0;1,8,0;-1,8,0;.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;-.5,6,0;.5,6,0;-.5,7,0;.5,7,0;0,8.5,0;1.433,9.25,0;2.25,7.567,0;-1.433,9.25,0;-2.25,7.567,0;

Duplicates CHEMBL111695

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111695.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111695.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111695.sdf

Formula	C₉H₂₂O₆P₂
MW	288.22
InChIKey	OZKFUXZUWPRXHB-WZXCJNMENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	38
Rotat_Bonds	13
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.58
logP	2.4185
PSA	134.68
MR	67.3512
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-394.79507
PM7_Total_Energy_ev	-3530.74698
PM7_Electronic_Energy_ev	-20993.03748
PM7_Dipole_Debye	1.07819
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.509
PM7_LUMO_Energy_ev	0.634
PM7_COSMO_Area_square_ang	309.14
PM7_COSMO_Volue_cubic_ang	335.48
PM7_Electron_Affinity_ev	-0.634
PM7_Ionization_Energy_ev	9.509
PM7_Energy_Gap_ev	10.143
PM7_Global_Hardness_ev	5.0715
PM7_Global_Softness_ev	0.19718032140392389
PM7_Chemical_Potential_ev	-4.4375
PM7_Electronigativity_ev	4.4375
PM7_Back_Donation_Energy_ev	-1.267875
PM7_Electrophilicity_ev	1.941378906635118
OPENEYE_Name	1-phosphonononylphosphonic acid
SMILES	CCCCCCCCC(P(=O)(O)O)P(=O)(O)O
Canonical_SMILES	CCCCCCCCC(P(=O)(O)O)P(=O)(O)O
InChI	1/C9H22O6P2/c1-2-3-4-5-6-7-8-9(16(10,11)12)17(13,14)15/h9H,2-8H2,1H3,(H2,10,11,12)(H2,13,14,15)/f/h10-11,13-14H
InChI_3D	1S/C9H22O6P2/c1-2-3-4-5-6-7-8-9(16(10,11)12)17(13,14)15/h9H,2-8H2,1H3,(H2,10,11,12)(H2,13,14,15)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,12,13,11,14,15,16,17/E:(10,11,12,13,14,15)(16,17)/gE:(1,2)/F:1,2,3,4,5,6,7,8,9,12,13,10,14,15,11,16,17/E:(10,11,13,14)(12,15)(16,17)/rA:39nCCCCCCCCCOOOOOOPPHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s8;;;;;;;s9d10s12s13;s9d11s14s15;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;s13;s14;s15;/rC:;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;0,6,0;0,7,0;0,8,0;1,7,0;-1,7,0;1,9,0;2,8,0;-1,9,0;-2,8,0;1,8,0;-1,8,0;.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;-.5,6,0;.5,6,0;-.5,7,0;.5,7,0;0,8.5,0;1.433,9.25,0;2.25,7.567,0;-1.433,9.25,0;-2.25,7.567,0;
Duplicates	CHEMBL111695
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111695.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111695.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111695.sdf