CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193022 (2535476)

Formula C₆H₅ClN₂O₄S

MW 236.63

InChIKey WZUPWJVRWIVWEF-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.89

logP 1.3125

PSA 105.6

MR 47.0953

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.4336

PM7_Total_Energy_ev -2800.931

PM7_Electronic_Energy_ev -14260.22004

PM7_Dipole_Debye 4.321

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.176

PM7_LUMO_Energy_ev -2.223

PM7_COSMO_Area_square_ang 216.08

PM7_COSMO_Volue_cubic_ang 223.16

PM7_Electron_Affinity_ev 2.223

PM7_Ionization_Energy_ev 11.176

PM7_Energy_Gap_ev 8.953

PM7_Global_Hardness_ev 4.4765

PM7_Global_Softness_ev 0.22338880822070814

PM7_Chemical_Potential_ev -6.6995

PM7_Electronigativity_ev 6.6995

PM7_Back_Donation_Energy_ev -1.119125

PM7_Electrophilicity_ev 5.013213475929856

OPENEYE_Name 5-chloro-2-methylsulfonyl-pyrimidine-4-carboxylic acid

SMILES c1c(c(nc(n1)S(=O)(=O)C)C(=O)O)Cl

Canonical_SMILES OC(=O)c1nc(ncc1Cl)S(=O)(=O)C

InChI 1/C6H5ClN2O4S/c1-14(12,13)6-8-2-3(7)4(9-6)5(10)11/h2H,1H3,(H,10,11)/f/h10H

InChI_3D 1S/C6H5ClN2O4S/c1-14(12,13)6-8-2-3(7)4(9-6)5(10)11/h2H,1H3,(H,10,11)

AuxInfo 1/1/N:6,1,2,3,5,4,14,7,8,9,12,10,11,13/E:(10,11)(12,13)/F:6,1,2,3,5,4,14,7,8,12,9,10,11,13/E:(12,13)/CRV:14.6/rA:19nCCCCCCNNOOOOSClHHHHH/rB:d1;s2;;s3;;s1d4;d3s4;d5;;;s5;s4s6d10d11;s2;s1;s6;s6;s6;s12;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;.8674,-1.4976,0;3.4697,2.0001,0;.8674,1.5126,0;1.7348,0,0;.0014,-1.9976,0;2.1048,2.3701,0;3.0998,.6351,0;1.7334,-1.9976,0;2.6023,1.5026,0;-.8653,-.5012,0;-.4337,1.2538,0;3.221,2.4338,0;3.7185,1.5664,0;3.9035,2.2488,0;1.7334,-2.4976,0;

Duplicates CHEMBL5193022

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193022.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193022.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193022.sdf

Formula	C₆H₅ClN₂O₄S
MW	236.63
InChIKey	WZUPWJVRWIVWEF-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.89
logP	1.3125
PSA	105.6
MR	47.0953
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.4336
PM7_Total_Energy_ev	-2800.931
PM7_Electronic_Energy_ev	-14260.22004
PM7_Dipole_Debye	4.321
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.176
PM7_LUMO_Energy_ev	-2.223
PM7_COSMO_Area_square_ang	216.08
PM7_COSMO_Volue_cubic_ang	223.16
PM7_Electron_Affinity_ev	2.223
PM7_Ionization_Energy_ev	11.176
PM7_Energy_Gap_ev	8.953
PM7_Global_Hardness_ev	4.4765
PM7_Global_Softness_ev	0.22338880822070814
PM7_Chemical_Potential_ev	-6.6995
PM7_Electronigativity_ev	6.6995
PM7_Back_Donation_Energy_ev	-1.119125
PM7_Electrophilicity_ev	5.013213475929856
OPENEYE_Name	5-chloro-2-methylsulfonyl-pyrimidine-4-carboxylic acid
SMILES	c1c(c(nc(n1)S(=O)(=O)C)C(=O)O)Cl
Canonical_SMILES	OC(=O)c1nc(ncc1Cl)S(=O)(=O)C
InChI	1/C6H5ClN2O4S/c1-14(12,13)6-8-2-3(7)4(9-6)5(10)11/h2H,1H3,(H,10,11)/f/h10H
InChI_3D	1S/C6H5ClN2O4S/c1-14(12,13)6-8-2-3(7)4(9-6)5(10)11/h2H,1H3,(H,10,11)
AuxInfo	1/1/N:6,1,2,3,5,4,14,7,8,9,12,10,11,13/E:(10,11)(12,13)/F:6,1,2,3,5,4,14,7,8,12,9,10,11,13/E:(12,13)/CRV:14.6/rA:19nCCCCCCNNOOOOSClHHHHH/rB:d1;s2;;s3;;s1d4;d3s4;d5;;;s5;s4s6d10d11;s2;s1;s6;s6;s6;s12;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;.8674,-1.4976,0;3.4697,2.0001,0;.8674,1.5126,0;1.7348,0,0;.0014,-1.9976,0;2.1048,2.3701,0;3.0998,.6351,0;1.7334,-1.9976,0;2.6023,1.5026,0;-.8653,-.5012,0;-.4337,1.2538,0;3.221,2.4338,0;3.7185,1.5664,0;3.9035,2.2488,0;1.7334,-2.4976,0;
Duplicates	CHEMBL5193022
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193022.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193022.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193022.sdf