CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111392 (12406)

Formula C₁₀H₂₄O₆P₂

MW 302.24

InChIKey GGTJYTBKZNEKOD-FBJGXTGVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 41

Rotat_Bonds 14

Unbranched_Chain 9

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 4.08

logP 2.8086

PSA 134.68

MR 72.1582

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -399.77657

PM7_Total_Energy_ev -3680.70705

PM7_Electronic_Energy_ev -22528.47374

PM7_Dipole_Debye 1.0392

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.509

PM7_LUMO_Energy_ev 0.633

PM7_COSMO_Area_square_ang 329.34

PM7_COSMO_Volue_cubic_ang 357.02

PM7_Electron_Affinity_ev -0.633

PM7_Ionization_Energy_ev 9.509

PM7_Energy_Gap_ev 10.142

PM7_Global_Hardness_ev 5.071

PM7_Global_Softness_ev 0.19719976336028397

PM7_Chemical_Potential_ev -4.438

PM7_Electronigativity_ev 4.438

PM7_Back_Donation_Energy_ev -1.26775

PM7_Electrophilicity_ev 1.9420078879905345

OPENEYE_Name 1-phosphonodecylphosphonic acid

SMILES CCCCCCCCCC(P(=O)(O)O)P(=O)(O)O

Canonical_SMILES CCCCCCCCCC(P(=O)(O)O)P(=O)(O)O

InChI 1/C10H24O6P2/c1-2-3-4-5-6-7-8-9-10(17(11,12)13)18(14,15)16/h10H,2-9H2,1H3,(H2,11,12,13)(H2,14,15,16)/f/h11-12,14-15H

InChI_3D 1S/C10H24O6P2/c1-2-3-4-5-6-7-8-9-10(17(11,12)13)18(14,15)16/h10H,2-9H2,1H3,(H2,11,12,13)(H2,14,15,16)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,13,14,12,15,16,17,18/E:(11,12,13,14,15,16)(17,18)/gE:(1,2)/F:1,2,3,4,5,6,7,8,9,10,13,14,11,15,16,12,17,18/E:(11,12,14,15)(13,16)(17,18)/rA:42nCCCCCCCCCCOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;;;;;;;s10d11s13s14;s10d12s15s16;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s14;s15;s16;/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;0,9,0;1,8,0;-1,8,0;1,10,0;2,9,0;-1,10,0;-2,9,0;1,9,0;-1,9,0;.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;-.5,8,0;.5,8,0;0,9.5,0;1.433,10.25,0;2.25,8.567,0;-1.433,10.25,0;-2.25,8.567,0;

Duplicates CHEMBL111392

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111392.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111392.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111392.sdf

Formula	C₁₀H₂₄O₆P₂
MW	302.24
InChIKey	GGTJYTBKZNEKOD-FBJGXTGVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	41
Rotat_Bonds	14
Unbranched_Chain	9
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	4.08
logP	2.8086
PSA	134.68
MR	72.1582
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-399.77657
PM7_Total_Energy_ev	-3680.70705
PM7_Electronic_Energy_ev	-22528.47374
PM7_Dipole_Debye	1.0392
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.509
PM7_LUMO_Energy_ev	0.633
PM7_COSMO_Area_square_ang	329.34
PM7_COSMO_Volue_cubic_ang	357.02
PM7_Electron_Affinity_ev	-0.633
PM7_Ionization_Energy_ev	9.509
PM7_Energy_Gap_ev	10.142
PM7_Global_Hardness_ev	5.071
PM7_Global_Softness_ev	0.19719976336028397
PM7_Chemical_Potential_ev	-4.438
PM7_Electronigativity_ev	4.438
PM7_Back_Donation_Energy_ev	-1.26775
PM7_Electrophilicity_ev	1.9420078879905345
OPENEYE_Name	1-phosphonodecylphosphonic acid
SMILES	CCCCCCCCCC(P(=O)(O)O)P(=O)(O)O
Canonical_SMILES	CCCCCCCCCC(P(=O)(O)O)P(=O)(O)O
InChI	1/C10H24O6P2/c1-2-3-4-5-6-7-8-9-10(17(11,12)13)18(14,15)16/h10H,2-9H2,1H3,(H2,11,12,13)(H2,14,15,16)/f/h11-12,14-15H
InChI_3D	1S/C10H24O6P2/c1-2-3-4-5-6-7-8-9-10(17(11,12)13)18(14,15)16/h10H,2-9H2,1H3,(H2,11,12,13)(H2,14,15,16)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,13,14,12,15,16,17,18/E:(11,12,13,14,15,16)(17,18)/gE:(1,2)/F:1,2,3,4,5,6,7,8,9,10,13,14,11,15,16,12,17,18/E:(11,12,14,15)(13,16)(17,18)/rA:42nCCCCCCCCCCOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;;;;;;;s10d11s13s14;s10d12s15s16;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s14;s15;s16;/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;0,9,0;1,8,0;-1,8,0;1,10,0;2,9,0;-1,10,0;-2,9,0;1,9,0;-1,9,0;.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;-.5,8,0;.5,8,0;0,9.5,0;1.433,10.25,0;2.25,8.567,0;-1.433,10.25,0;-2.25,8.567,0;
Duplicates	CHEMBL111392
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111392.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111392.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111392.sdf