CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111481 (12514)

Formula C₂₁H₁₄Cl₄N₂O₃S

MW 516.23

InChIKey YAUYSWXXZALRTM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 8.47

logP 7.11

PSA 67.35

MR 132.51

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.90074

PM7_Total_Energy_ev -5269.53371

PM7_Electronic_Energy_ev -42748.53975

PM7_Dipole_Debye 3.13957

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.004

PM7_LUMO_Energy_ev -1.45

PM7_COSMO_Area_square_ang 444.79

PM7_COSMO_Volue_cubic_ang 525.77

PM7_Electron_Affinity_ev 1.45

PM7_Ionization_Energy_ev 10.004

PM7_Energy_Gap_ev 8.554

PM7_Global_Hardness_ev 4.277

PM7_Global_Softness_ev 0.23380874444704233

PM7_Chemical_Potential_ev -5.727

PM7_Electronigativity_ev 5.727

PM7_Back_Donation_Energy_ev -1.06925

PM7_Electrophilicity_ev 3.834291442599953

OPENEYE_Name (1~{R})-4-[(3,4-dichlorophenyl)methoxy]-1-[(3,4-dichlorophenyl)methyl]-2$l^{6},1,3-benzothiadiazine 2,2-dioxide

SMILES c1ccc2c(c1)C(=NS(=O)(=O)N2Cc3ccc(c(c3)Cl)Cl)OCc4ccc(c(c4)Cl)Cl

Canonical_SMILES Clc1cc(ccc1Cl)COC1=NS(=O)(=O)N(c2c1cccc2)Cc1ccc(c(c1)Cl)Cl

InChI 1/C21H14Cl4N2O3S/c22-16-7-5-13(9-18(16)24)11-27-20-4-2-1-3-15(20)21(26-31(27,28)29)30-12-14-6-8-17(23)19(25)10-14/h1-10H,11-12H2

InChI_3D 1S/C21H14Cl4N2O3S/c22-16-7-5-13(9-18(16)24)11-27-20-4-2-1-3-15(20)21(26-31(27,28)29)30-12-14-6-8-17(23)19(25)10-14/h1-10H,11-12H2

AuxInfo 1/0/N:1,2,3,6,4,5,7,8,9,10,20,21,12,13,11,15,16,17,18,14,19,28,29,30,31,22,23,24,25,26,27/E:(28,29)/CRV:31.6/rA:45cCCCCCCCCCCCCCCCCCCCCCNNOOOSClClClClHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;d5;;;d3;s4d9;s5d10;d6s11;s7;s8;s9d15;s10d16;s11;s12;s13;d19;s14s20;;;s19s21;s22s23d24d25;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;/rC:;0,1.0057,0;.868,-.4978,0;1.7395,4.7621,0;5.1973,-2.0116,0;.868,1.5138,0;1.735,5.7621,0;6.0641,-2.5102,0;3.4746,4.7649,0;4.3278,-3.5132,0;1.736,-.0012,0;2.6049,4.2609,0;4.3291,-2.508,0;1.7374,1.0057,0;2.6048,6.2661,0;6.0628,-3.5154,0;3.479,5.77,0;5.1947,-4.022,0;2.6026,-.5032,0;2.605,3.2609,0;3.4645,-2.0056,0;3.4761,-.0036,0;2.6052,1.5109,0;3.8219,1.9422,0;4.4619,.8278,0;2.5998,-1.5032,0;3.4774,1.0034,0;2.6003,7.266,0;6.9297,-4.014,0;4.3442,6.2713,0;5.1934,-5.022,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;1.3069,4.5114,0;5.1979,-1.5116,0;.8678,2.0138,0;1.3013,6.0108,0;6.4971,-2.2601,0;3.9073,4.5143,0;3.8938,-3.7613,0;3.105,3.261,0;2.105,3.2608,0;3.2133,-2.4379,0;3.7157,-1.5733,0;

Duplicates CHEMBL111481

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111481.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111481.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111481.sdf

Formula	C₂₁H₁₄Cl₄N₂O₃S
MW	516.23
InChIKey	YAUYSWXXZALRTM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	8.47
logP	7.11
PSA	67.35
MR	132.51
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.90074
PM7_Total_Energy_ev	-5269.53371
PM7_Electronic_Energy_ev	-42748.53975
PM7_Dipole_Debye	3.13957
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.004
PM7_LUMO_Energy_ev	-1.45
PM7_COSMO_Area_square_ang	444.79
PM7_COSMO_Volue_cubic_ang	525.77
PM7_Electron_Affinity_ev	1.45
PM7_Ionization_Energy_ev	10.004
PM7_Energy_Gap_ev	8.554
PM7_Global_Hardness_ev	4.277
PM7_Global_Softness_ev	0.23380874444704233
PM7_Chemical_Potential_ev	-5.727
PM7_Electronigativity_ev	5.727
PM7_Back_Donation_Energy_ev	-1.06925
PM7_Electrophilicity_ev	3.834291442599953
OPENEYE_Name	(1~{R})-4-[(3,4-dichlorophenyl)methoxy]-1-[(3,4-dichlorophenyl)methyl]-2$l^{6},1,3-benzothiadiazine 2,2-dioxide
SMILES	c1ccc2c(c1)C(=NS(=O)(=O)N2Cc3ccc(c(c3)Cl)Cl)OCc4ccc(c(c4)Cl)Cl
Canonical_SMILES	Clc1cc(ccc1Cl)COC1=NS(=O)(=O)N(c2c1cccc2)Cc1ccc(c(c1)Cl)Cl
InChI	1/C21H14Cl4N2O3S/c22-16-7-5-13(9-18(16)24)11-27-20-4-2-1-3-15(20)21(26-31(27,28)29)30-12-14-6-8-17(23)19(25)10-14/h1-10H,11-12H2
InChI_3D	1S/C21H14Cl4N2O3S/c22-16-7-5-13(9-18(16)24)11-27-20-4-2-1-3-15(20)21(26-31(27,28)29)30-12-14-6-8-17(23)19(25)10-14/h1-10H,11-12H2
AuxInfo	1/0/N:1,2,3,6,4,5,7,8,9,10,20,21,12,13,11,15,16,17,18,14,19,28,29,30,31,22,23,24,25,26,27/E:(28,29)/CRV:31.6/rA:45cCCCCCCCCCCCCCCCCCCCCCNNOOOSClClClClHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;d5;;;d3;s4d9;s5d10;d6s11;s7;s8;s9d15;s10d16;s11;s12;s13;d19;s14s20;;;s19s21;s22s23d24d25;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;/rC:;0,1.0057,0;.868,-.4978,0;1.7395,4.7621,0;5.1973,-2.0116,0;.868,1.5138,0;1.735,5.7621,0;6.0641,-2.5102,0;3.4746,4.7649,0;4.3278,-3.5132,0;1.736,-.0012,0;2.6049,4.2609,0;4.3291,-2.508,0;1.7374,1.0057,0;2.6048,6.2661,0;6.0628,-3.5154,0;3.479,5.77,0;5.1947,-4.022,0;2.6026,-.5032,0;2.605,3.2609,0;3.4645,-2.0056,0;3.4761,-.0036,0;2.6052,1.5109,0;3.8219,1.9422,0;4.4619,.8278,0;2.5998,-1.5032,0;3.4774,1.0034,0;2.6003,7.266,0;6.9297,-4.014,0;4.3442,6.2713,0;5.1934,-5.022,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;1.3069,4.5114,0;5.1979,-1.5116,0;.8678,2.0138,0;1.3013,6.0108,0;6.4971,-2.2601,0;3.9073,4.5143,0;3.8938,-3.7613,0;3.105,3.261,0;2.105,3.2608,0;3.2133,-2.4379,0;3.7157,-1.5733,0;
Duplicates	CHEMBL111481
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111481.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111481.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111481.sdf