CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196174 (2538929)

Formula C₂₀H₂₀ClFN₂O₆S

MW 470.9

InChIKey DSPXOPKEDIDMNA-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.21

logP 3.7397

PSA 113.55

MR 114.675

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -238.50552

PM7_Total_Energy_ev -5779.58247

PM7_Electronic_Energy_ev -46375.54495

PM7_Dipole_Debye 9.01762

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.347

PM7_LUMO_Energy_ev -1.372

PM7_COSMO_Area_square_ang 421.12

PM7_COSMO_Volue_cubic_ang 491.64

PM7_Electron_Affinity_ev 1.372

PM7_Ionization_Energy_ev 9.347

PM7_Energy_Gap_ev 7.975

PM7_Global_Hardness_ev 3.9875

PM7_Global_Softness_ev 0.2507836990595611

PM7_Chemical_Potential_ev -5.3595

PM7_Electronigativity_ev 5.3595

PM7_Back_Donation_Energy_ev -0.996875

PM7_Electrophilicity_ev 3.6017856112852664

OPENEYE_Name ~{N}-(3-chloro-4-fluoro-phenyl)-7-[(4-hydroxy-1-piperidyl)sulfonyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

SMILES c1cc(c(cc1NC(=O)c2cc(cc3c2OCCO3)S(=O)(=O)N4CCC(CC4)O)Cl)F

Canonical_SMILES OC1CCN(CC1)S(=O)(=O)c1cc2OCCOc2c(c1)C(=O)Nc1ccc(c(c1)Cl)F

InChI 1/C20H20ClFN2O6S/c21-16-9-12(1-2-17(16)22)23-20(26)15-10-14(11-18-19(15)30-8-7-29-18)31(27,28)24-5-3-13(25)4-6-24/h1-2,9-11,13,25H,3-8H2,(H,23,26)/f/h23H

InChI_3D 1S/C20H20ClFN2O6S/c21-16-9-12(1-2-17(16)22)23-20(26)15-10-14(11-18-19(15)30-8-7-29-18)31(27,28)24-5-3-13(25)4-6-24/h1-2,9-11,13,25H,3-8H2,(H,23,26)

AuxInfo 1/1/N:1,2,14,15,16,17,18,19,4,3,5,7,20,11,6,12,10,8,9,13,31,29,22,21,28,23,24,25,26,27,30/E:(3,4)(5,6)(27,28)/F:m/E:m/CRV:31.6/rA:51nCCCCCCCCCCCCCCCCCCCCNNOOOOOOFSClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1d4;s5;s6d8;s2;s3d5;s4d10;s6;;;s14;s15;;s18;s14s15;s16s17;s7s13;d13;;;s8s18;s9s19;s20;s10;s11s21d24d25;s12;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s28;/rC:-4.3395,5.5262,0;-5.207,6.0237,0;-.8702,4.5145,0;-3.472,7.0289,0;.8658,4.5119,0;-.8746,5.52,0;-3.472,6.0237,0;.8707,5.5135,0;-.0002,6.0165,0;-5.207,7.0289,0;0,4.0104,0;-4.3395,7.5366,0;-1.74,6.0212,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7398,7.0183,0;.8689,7.5213,0;;0,2.0104,0;-2.6067,5.5225,0;-1.7385,7.0212,0;1,3.0104,0;-1,3.0104,0;1.7368,6.0134,0;-.0049,7.0193,0;1.1236,-1.3417,0;-6.0745,7.5263,0;0,3.0104,0;-4.3396,8.5366,0;-4.3395,5.0262,0;-5.6396,5.773,0;-1.3029,4.2638,0;-3.0383,7.2776,0;1.2983,4.2611,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.9113,7.488,0;2.232,6.9305,0;.548,7.9048,0;1.1906,7.904,0;-.321,-.3833,0;-2.6074,5.0225,0;.9521,-1.8113,0;

Duplicates CHEMBL5196174

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196174.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196174.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196174.sdf

Formula	C₂₀H₂₀ClFN₂O₆S
MW	470.9
InChIKey	DSPXOPKEDIDMNA-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.21
logP	3.7397
PSA	113.55
MR	114.675
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-238.50552
PM7_Total_Energy_ev	-5779.58247
PM7_Electronic_Energy_ev	-46375.54495
PM7_Dipole_Debye	9.01762
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.347
PM7_LUMO_Energy_ev	-1.372
PM7_COSMO_Area_square_ang	421.12
PM7_COSMO_Volue_cubic_ang	491.64
PM7_Electron_Affinity_ev	1.372
PM7_Ionization_Energy_ev	9.347
PM7_Energy_Gap_ev	7.975
PM7_Global_Hardness_ev	3.9875
PM7_Global_Softness_ev	0.2507836990595611
PM7_Chemical_Potential_ev	-5.3595
PM7_Electronigativity_ev	5.3595
PM7_Back_Donation_Energy_ev	-0.996875
PM7_Electrophilicity_ev	3.6017856112852664
OPENEYE_Name	~{N}-(3-chloro-4-fluoro-phenyl)-7-[(4-hydroxy-1-piperidyl)sulfonyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILES	c1cc(c(cc1NC(=O)c2cc(cc3c2OCCO3)S(=O)(=O)N4CCC(CC4)O)Cl)F
Canonical_SMILES	OC1CCN(CC1)S(=O)(=O)c1cc2OCCOc2c(c1)C(=O)Nc1ccc(c(c1)Cl)F
InChI	1/C20H20ClFN2O6S/c21-16-9-12(1-2-17(16)22)23-20(26)15-10-14(11-18-19(15)30-8-7-29-18)31(27,28)24-5-3-13(25)4-6-24/h1-2,9-11,13,25H,3-8H2,(H,23,26)/f/h23H
InChI_3D	1S/C20H20ClFN2O6S/c21-16-9-12(1-2-17(16)22)23-20(26)15-10-14(11-18-19(15)30-8-7-29-18)31(27,28)24-5-3-13(25)4-6-24/h1-2,9-11,13,25H,3-8H2,(H,23,26)
AuxInfo	1/1/N:1,2,14,15,16,17,18,19,4,3,5,7,20,11,6,12,10,8,9,13,31,29,22,21,28,23,24,25,26,27,30/E:(3,4)(5,6)(27,28)/F:m/E:m/CRV:31.6/rA:51nCCCCCCCCCCCCCCCCCCCCNNOOOOOOFSClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1d4;s5;s6d8;s2;s3d5;s4d10;s6;;;s14;s15;;s18;s14s15;s16s17;s7s13;d13;;;s8s18;s9s19;s20;s10;s11s21d24d25;s12;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s28;/rC:-4.3395,5.5262,0;-5.207,6.0237,0;-.8702,4.5145,0;-3.472,7.0289,0;.8658,4.5119,0;-.8746,5.52,0;-3.472,6.0237,0;.8707,5.5135,0;-.0002,6.0165,0;-5.207,7.0289,0;0,4.0104,0;-4.3395,7.5366,0;-1.74,6.0212,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7398,7.0183,0;.8689,7.5213,0;;0,2.0104,0;-2.6067,5.5225,0;-1.7385,7.0212,0;1,3.0104,0;-1,3.0104,0;1.7368,6.0134,0;-.0049,7.0193,0;1.1236,-1.3417,0;-6.0745,7.5263,0;0,3.0104,0;-4.3396,8.5366,0;-4.3395,5.0262,0;-5.6396,5.773,0;-1.3029,4.2638,0;-3.0383,7.2776,0;1.2983,4.2611,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.9113,7.488,0;2.232,6.9305,0;.548,7.9048,0;1.1906,7.904,0;-.321,-.3833,0;-2.6074,5.0225,0;.9521,-1.8113,0;
Duplicates	CHEMBL5196174
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196174.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196174.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196174.sdf