CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102478 (2623)

Formula C₈H₁₁IO₇P₂

MW 408.02

InChIKey IYXOXDLIHUIITK-FBJGXTGVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 9

Unbranched_Chain 1

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 2.8

logP 0.8352

PSA 154.91

MR 72.106

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -352.60187

PM7_Total_Energy_ev -3776.55467

PM7_Electronic_Energy_ev -22094.87575

PM7_Dipole_Debye 1.99259

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.852

PM7_LUMO_Energy_ev -0.299

PM7_COSMO_Area_square_ang 278.52

PM7_COSMO_Volue_cubic_ang 331.41

PM7_Electron_Affinity_ev 0.299

PM7_Ionization_Energy_ev 8.852

PM7_Energy_Gap_ev 8.553

PM7_Global_Hardness_ev 4.2765

PM7_Global_Softness_ev 0.233836080907284

PM7_Chemical_Potential_ev -4.5755

PM7_Electronigativity_ev 4.5755

PM7_Back_Donation_Energy_ev -1.069125

PM7_Electrophilicity_ev 2.447702589734596

OPENEYE_Name [1-hydroxy-2-(3-iodophenyl)-1-phosphono-ethyl]phosphonic acid

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

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

InChI 1/C8H11IO7P2/c9-7-3-1-2-6(4-7)5-8(10,17(11,12)13)18(14,15)16/h1-4,10H,5H2,(H2,11,12,13)(H2,14,15,16)/f/h11-12,14-15H

InChI_3D 1S/C8H11IO7P2/c9-7-3-1-2-6(4-7)5-8(10,17(11,12)13)18(14,15)16/h1-4,10H,5H2,(H2,11,12,13)(H2,14,15,16)

AuxInfo 1/1/N:1,2,3,4,7,5,6,8,18,11,9,12,13,10,14,15,16,17/E:(11,12,13,14,15,16)(17,18)/gE:(1,2)/F:1,2,3,4,7,5,6,8,18,11,12,13,9,14,15,10,16,17/E:(11,12,14,15)(13,16)(17,18)/rA:29nCCCCCCCCOOOOOOOPPIHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s7;;;s8;;;;;s8d9s12s13;s8d10s14s15;s6;s1;s2;s3;s4;s7;s7;s11;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;2.9621,-1.8716,0;2.9621,-1.8716,0;3.0994,.3603,0;1.2315,-.8691,0;1.5956,-2.2356,0;3.9647,-.141,0;4.3287,-1.5075,0;2.0968,-1.3703,0;3.4634,-1.0063,0;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;2.85,.7937,0;.7982,-1.1184,0;1.845,-2.669,0;4.4647,-.1417,0;4.328,-2.0075,0;

Duplicates CHEMBL102478

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102478.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102478.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102478.sdf

Formula	C₈H₁₁IO₇P₂
MW	408.02
InChIKey	IYXOXDLIHUIITK-FBJGXTGVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	9
Unbranched_Chain	1
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	2.8
logP	0.8352
PSA	154.91
MR	72.106
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-352.60187
PM7_Total_Energy_ev	-3776.55467
PM7_Electronic_Energy_ev	-22094.87575
PM7_Dipole_Debye	1.99259
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.852
PM7_LUMO_Energy_ev	-0.299
PM7_COSMO_Area_square_ang	278.52
PM7_COSMO_Volue_cubic_ang	331.41
PM7_Electron_Affinity_ev	0.299
PM7_Ionization_Energy_ev	8.852
PM7_Energy_Gap_ev	8.553
PM7_Global_Hardness_ev	4.2765
PM7_Global_Softness_ev	0.233836080907284
PM7_Chemical_Potential_ev	-4.5755
PM7_Electronigativity_ev	4.5755
PM7_Back_Donation_Energy_ev	-1.069125
PM7_Electrophilicity_ev	2.447702589734596
OPENEYE_Name	[1-hydroxy-2-(3-iodophenyl)-1-phosphono-ethyl]phosphonic acid
SMILES	c1cc(cc(c1)I)CC(O)(P(=O)(O)O)P(=O)(O)O
Canonical_SMILES	Ic1cccc(c1)CC(P(=O)(O)O)(P(=O)(O)O)O
InChI	1/C8H11IO7P2/c9-7-3-1-2-6(4-7)5-8(10,17(11,12)13)18(14,15)16/h1-4,10H,5H2,(H2,11,12,13)(H2,14,15,16)/f/h11-12,14-15H
InChI_3D	1S/C8H11IO7P2/c9-7-3-1-2-6(4-7)5-8(10,17(11,12)13)18(14,15)16/h1-4,10H,5H2,(H2,11,12,13)(H2,14,15,16)
AuxInfo	1/1/N:1,2,3,4,7,5,6,8,18,11,9,12,13,10,14,15,16,17/E:(11,12,13,14,15,16)(17,18)/gE:(1,2)/F:1,2,3,4,7,5,6,8,18,11,12,13,9,14,15,10,16,17/E:(11,12,14,15)(13,16)(17,18)/rA:29nCCCCCCCCOOOOOOOPPIHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s7;;;s8;;;;;s8d9s12s13;s8d10s14s15;s6;s1;s2;s3;s4;s7;s7;s11;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;2.9621,-1.8716,0;2.9621,-1.8716,0;3.0994,.3603,0;1.2315,-.8691,0;1.5956,-2.2356,0;3.9647,-.141,0;4.3287,-1.5075,0;2.0968,-1.3703,0;3.4634,-1.0063,0;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;2.85,.7937,0;.7982,-1.1184,0;1.845,-2.669,0;4.4647,-.1417,0;4.328,-2.0075,0;
Duplicates	CHEMBL102478
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102478.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102478.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102478.sdf