CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102477 (2622)

Formula C₉H₁₃IO₆P₂

MW 406.05

InChIKey WTSGVZFZAMGWOI-FBJGXTGVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 9

Unbranched_Chain 2

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 3.1

logP 1.9053

PSA 134.68

MR 75.7132

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -322.57673

PM7_Total_Energy_ev -3631.55277

PM7_Electronic_Energy_ev -21061.22122

PM7_Dipole_Debye 2.94299

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.819

PM7_LUMO_Energy_ev -0.238

PM7_COSMO_Area_square_ang 296.98

PM7_COSMO_Volue_cubic_ang 340.33

PM7_Electron_Affinity_ev 0.238

PM7_Ionization_Energy_ev 8.819

PM7_Energy_Gap_ev 8.581

PM7_Global_Hardness_ev 4.2905

PM7_Global_Softness_ev 0.23307306840694558

PM7_Chemical_Potential_ev -4.5285

PM7_Electronigativity_ev 4.5285

PM7_Back_Donation_Energy_ev -1.072625

PM7_Electrophilicity_ev 2.3898510954434213

OPENEYE_Name [3-(3-iodophenyl)-1-phosphono-propyl]phosphonic acid

SMILES c1cc(cc(c1)I)CCC(P(=O)(O)O)P(=O)(O)O

Canonical_SMILES Ic1cccc(c1)CCC(P(=O)(O)O)P(=O)(O)O

InChI 1/C9H13IO6P2/c10-8-3-1-2-7(6-8)4-5-9(17(11,12)13)18(14,15)16/h1-3,6,9H,4-5H2,(H2,11,12,13)(H2,14,15,16)/f/h11-12,14-15H

InChI_3D 1S/C9H13IO6P2/c10-8-3-1-2-7(6-8)4-5-9(17(11,12)13)18(14,15)16/h1-3,6,9H,4-5H2,(H2,11,12,13)(H2,14,15,16)

AuxInfo 1/1/N:1,2,3,7,8,4,5,6,9,18,10,12,13,11,14,15,16,17/E:(11,12,13,14,15,16)(17,18)/gE:(1,2)/F:1,2,3,7,8,4,5,6,9,18,12,13,10,14,15,11,16,17/E:(11,12,14,15)(13,16)(17,18)/rA:31nCCCCCCCCCOOOOOOPPIHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s7;s8;;;;;;;s9d10s12s13;s9d11s14s15;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s12;s13;s14;s15;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;2.0968,-1.3703,0;3.0994,.3603,0;3.8274,-2.3728,0;2.4609,-2.7369,0;4.83,-.6422,0;4.4659,.7243,0;2.9621,-1.8716,0;3.9647,-.141,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;2.3475,-.9377,0;3.896,-1.2569,0;3.8267,-2.8728,0;1.9609,-2.7361,0;5.2633,-.3929,0;4.2165,1.1577,0;

Duplicates CHEMBL102477

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102477.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102477.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102477.sdf

Formula	C₉H₁₃IO₆P₂
MW	406.05
InChIKey	WTSGVZFZAMGWOI-FBJGXTGVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	9
Unbranched_Chain	2
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	3.1
logP	1.9053
PSA	134.68
MR	75.7132
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-322.57673
PM7_Total_Energy_ev	-3631.55277
PM7_Electronic_Energy_ev	-21061.22122
PM7_Dipole_Debye	2.94299
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.819
PM7_LUMO_Energy_ev	-0.238
PM7_COSMO_Area_square_ang	296.98
PM7_COSMO_Volue_cubic_ang	340.33
PM7_Electron_Affinity_ev	0.238
PM7_Ionization_Energy_ev	8.819
PM7_Energy_Gap_ev	8.581
PM7_Global_Hardness_ev	4.2905
PM7_Global_Softness_ev	0.23307306840694558
PM7_Chemical_Potential_ev	-4.5285
PM7_Electronigativity_ev	4.5285
PM7_Back_Donation_Energy_ev	-1.072625
PM7_Electrophilicity_ev	2.3898510954434213
OPENEYE_Name	[3-(3-iodophenyl)-1-phosphono-propyl]phosphonic acid
SMILES	c1cc(cc(c1)I)CCC(P(=O)(O)O)P(=O)(O)O
Canonical_SMILES	Ic1cccc(c1)CCC(P(=O)(O)O)P(=O)(O)O
InChI	1/C9H13IO6P2/c10-8-3-1-2-7(6-8)4-5-9(17(11,12)13)18(14,15)16/h1-3,6,9H,4-5H2,(H2,11,12,13)(H2,14,15,16)/f/h11-12,14-15H
InChI_3D	1S/C9H13IO6P2/c10-8-3-1-2-7(6-8)4-5-9(17(11,12)13)18(14,15)16/h1-3,6,9H,4-5H2,(H2,11,12,13)(H2,14,15,16)
AuxInfo	1/1/N:1,2,3,7,8,4,5,6,9,18,10,12,13,11,14,15,16,17/E:(11,12,13,14,15,16)(17,18)/gE:(1,2)/F:1,2,3,7,8,4,5,6,9,18,12,13,10,14,15,11,16,17/E:(11,12,14,15)(13,16)(17,18)/rA:31nCCCCCCCCCOOOOOOPPIHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s7;s8;;;;;;;s9d10s12s13;s9d11s14s15;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s12;s13;s14;s15;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;2.0968,-1.3703,0;3.0994,.3603,0;3.8274,-2.3728,0;2.4609,-2.7369,0;4.83,-.6422,0;4.4659,.7243,0;2.9621,-1.8716,0;3.9647,-.141,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;2.3475,-.9377,0;3.896,-1.2569,0;3.8267,-2.8728,0;1.9609,-2.7361,0;5.2633,-.3929,0;4.2165,1.1577,0;
Duplicates	CHEMBL102477
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102477.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102477.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102477.sdf