CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104341 (4502)

Formula C₁₃H₁₁O₃PS

MW 278.26

InChIKey CRGFIMHLZVALGU-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 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 3.4183

PSA 92.64

MR 71.0051

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.79984

PM7_Total_Energy_ev -2985.86013

PM7_Electronic_Energy_ev -18702.51402

PM7_Dipole_Debye 2.88981

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.123

PM7_LUMO_Energy_ev -0.356

PM7_COSMO_Area_square_ang 260.96

PM7_COSMO_Volue_cubic_ang 297.92

PM7_Electron_Affinity_ev 0.356

PM7_Ionization_Energy_ev 8.123

PM7_Energy_Gap_ev 7.767

PM7_Global_Hardness_ev 3.8835

PM7_Global_Softness_ev 0.25749967812540236

PM7_Chemical_Potential_ev -4.2395

PM7_Electronigativity_ev 4.2395

PM7_Back_Donation_Energy_ev -0.970875

PM7_Electrophilicity_ev 2.3140672396034505

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

SMILES c1ccc2c(c1)C(c3ccccc3S2)P(=O)(O)O

Canonical_SMILES OP(=O)(C1c2ccccc2Sc2c1cccc2)O

InChI 1/C13H11O3PS/c14-17(15,16)13-9-5-1-3-7-11(9)18-12-8-4-2-6-10(12)13/h1-8,13H,(H2,14,15,16)/f/h14-15H

InChI_3D 1S/C13H11O3PS/c14-17(15,16)13-9-5-1-3-7-11(9)18-12-8-4-2-6-10(12)13/h1-8,13H,(H2,14,15,16)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15,16)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,15,16,14,17,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/rA:29nCCCCCCCCCCCCCOOOPSHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9s10;;;;s13d14s15s16;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s15;s16;/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;2.2348,2.4887,0;.8255,2.6066,0;1.4712,1.843,0;2.6038,-1.5046,0;-.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 CHEMBL104341

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104341.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104341.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104341.sdf

Formula	C₁₃H₁₁O₃PS
MW	278.26
InChIKey	CRGFIMHLZVALGU-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	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	3.4183
PSA	92.64
MR	71.0051
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.79984
PM7_Total_Energy_ev	-2985.86013
PM7_Electronic_Energy_ev	-18702.51402
PM7_Dipole_Debye	2.88981
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.123
PM7_LUMO_Energy_ev	-0.356
PM7_COSMO_Area_square_ang	260.96
PM7_COSMO_Volue_cubic_ang	297.92
PM7_Electron_Affinity_ev	0.356
PM7_Ionization_Energy_ev	8.123
PM7_Energy_Gap_ev	7.767
PM7_Global_Hardness_ev	3.8835
PM7_Global_Softness_ev	0.25749967812540236
PM7_Chemical_Potential_ev	-4.2395
PM7_Electronigativity_ev	4.2395
PM7_Back_Donation_Energy_ev	-0.970875
PM7_Electrophilicity_ev	2.3140672396034505
OPENEYE_Name	9~{H}-thioxanthen-9-ylphosphonic acid
SMILES	c1ccc2c(c1)C(c3ccccc3S2)P(=O)(O)O
Canonical_SMILES	OP(=O)(C1c2ccccc2Sc2c1cccc2)O
InChI	1/C13H11O3PS/c14-17(15,16)13-9-5-1-3-7-11(9)18-12-8-4-2-6-10(12)13/h1-8,13H,(H2,14,15,16)/f/h14-15H
InChI_3D	1S/C13H11O3PS/c14-17(15,16)13-9-5-1-3-7-11(9)18-12-8-4-2-6-10(12)13/h1-8,13H,(H2,14,15,16)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15,16)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,15,16,14,17,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/rA:29nCCCCCCCCCCCCCOOOPSHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9s10;;;;s13d14s15s16;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s15;s16;/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;2.2348,2.4887,0;.8255,2.6066,0;1.4712,1.843,0;2.6038,-1.5046,0;-.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	CHEMBL104341
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104341.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104341.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104341.sdf