CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106688 (7081)

Formula C₁₃H₁₁O₄P

MW 262.2

InChIKey IELRZKLGTHVIIQ-VPQZEOPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 3.0594

PSA 76.57

MR 66.9561

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.61276

PM7_Total_Energy_ev -3103.90477

PM7_Electronic_Energy_ev -19215.58804

PM7_Dipole_Debye 1.42894

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.754

PM7_LUMO_Energy_ev -0.225

PM7_COSMO_Area_square_ang 253.85

PM7_COSMO_Volue_cubic_ang 283.12

PM7_Electron_Affinity_ev 0.225

PM7_Ionization_Energy_ev 8.754

PM7_Energy_Gap_ev 8.529

PM7_Global_Hardness_ev 4.2645

PM7_Global_Softness_ev 0.23449407902450464

PM7_Chemical_Potential_ev -4.4895

PM7_Electronigativity_ev 4.4895

PM7_Back_Donation_Energy_ev -1.066125

PM7_Electrophilicity_ev 2.3631856313753077

OPENEYE_Name 9~{H}-xanthen-9-ylphosphonic acid

SMILES c1ccc2c(c1)C(c3ccccc3O2)P(=O)(O)O

Canonical_SMILES OP(=O)(C1c2ccccc2Oc2c1cccc2)O

InChI 1/C13H11O4P/c14-18(15,16)13-9-5-1-3-7-11(9)17-12-8-4-2-6-10(12)13/h1-8,13H,(H2,14,15,16)/f/h14-15H

InChI_3D 1S/C13H11O4P/c14-18(15,16)13-9-5-1-3-7-11(9)17-12-8-4-2-6-10(12)13/h1-8,13H,(H2,14,15,16)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,16,17,15,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15,16)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,16,17,14,15,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/rA:29nCCCCCCCCCCCCCOOOOPHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9s10;;s11s12;;;s13d14s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s13;s16;s17;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.6012,.5067,0;.7076,1.1973,0;2.6038,-1.5046,0;2.2348,2.4887,0;.8255,2.6066,0;1.4712,1.843,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;2.922,.8902,0;2.1461,2.9808,0;.9947,3.0771,0;

Duplicates CHEMBL106688

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106688.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106688.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106688.sdf

Formula	C₁₃H₁₁O₄P
MW	262.2
InChIKey	IELRZKLGTHVIIQ-VPQZEOPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	3.0594
PSA	76.57
MR	66.9561
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.61276
PM7_Total_Energy_ev	-3103.90477
PM7_Electronic_Energy_ev	-19215.58804
PM7_Dipole_Debye	1.42894
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.754
PM7_LUMO_Energy_ev	-0.225
PM7_COSMO_Area_square_ang	253.85
PM7_COSMO_Volue_cubic_ang	283.12
PM7_Electron_Affinity_ev	0.225
PM7_Ionization_Energy_ev	8.754
PM7_Energy_Gap_ev	8.529
PM7_Global_Hardness_ev	4.2645
PM7_Global_Softness_ev	0.23449407902450464
PM7_Chemical_Potential_ev	-4.4895
PM7_Electronigativity_ev	4.4895
PM7_Back_Donation_Energy_ev	-1.066125
PM7_Electrophilicity_ev	2.3631856313753077
OPENEYE_Name	9~{H}-xanthen-9-ylphosphonic acid
SMILES	c1ccc2c(c1)C(c3ccccc3O2)P(=O)(O)O
Canonical_SMILES	OP(=O)(C1c2ccccc2Oc2c1cccc2)O
InChI	1/C13H11O4P/c14-18(15,16)13-9-5-1-3-7-11(9)17-12-8-4-2-6-10(12)13/h1-8,13H,(H2,14,15,16)/f/h14-15H
InChI_3D	1S/C13H11O4P/c14-18(15,16)13-9-5-1-3-7-11(9)17-12-8-4-2-6-10(12)13/h1-8,13H,(H2,14,15,16)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,16,17,15,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15,16)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,16,17,14,15,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/rA:29nCCCCCCCCCCCCCOOOOPHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9s10;;s11s12;;;s13d14s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s13;s16;s17;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.6012,.5067,0;.7076,1.1973,0;2.6038,-1.5046,0;2.2348,2.4887,0;.8255,2.6066,0;1.4712,1.843,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;2.922,.8902,0;2.1461,2.9808,0;.9947,3.0771,0;
Duplicates	CHEMBL106688
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106688.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106688.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106688.sdf