CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105683 (5899)

Formula C₂₁H₁₆Cl₂N₂O₃S

MW 447.34

InChIKey XUDKRXKWYUSQKR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.2

logP 5.9845

PSA 66.07

MR 121.626

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.0817

PM7_Total_Energy_ev -4763.60418

PM7_Electronic_Energy_ev -39295.426

PM7_Dipole_Debye 4.23765

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.691

PM7_LUMO_Energy_ev -1.117

PM7_COSMO_Area_square_ang 394.84

PM7_COSMO_Volue_cubic_ang 479.55

PM7_Electron_Affinity_ev 1.117

PM7_Ionization_Energy_ev 9.691

PM7_Energy_Gap_ev 8.574

PM7_Global_Hardness_ev 4.287

PM7_Global_Softness_ev 0.2332633543270352

PM7_Chemical_Potential_ev -5.404

PM7_Electronigativity_ev 5.404

PM7_Back_Donation_Energy_ev -1.07175

PM7_Electrophilicity_ev 3.4060200606484723

OPENEYE_Name (1~{R})-1,3-bis[(4-chlorophenyl)methyl]-2,2-dioxo-2$l^{6},1,3-benzothiadiazin-4-one

SMILES c1ccc2c(c1)C(=O)N(S(=O)(=O)N2Cc3ccc(cc3)Cl)Cc4ccc(cc4)Cl

Canonical_SMILES Clc1ccc(cc1)CN1C(=O)c2ccccc2N(S1(=O)=O)Cc1ccc(cc1)Cl

InChI 1/C21H16Cl2N2O3S/c22-17-9-5-15(6-10-17)13-24-20-4-2-1-3-19(20)21(26)25(29(24,27)28)14-16-7-11-18(23)12-8-16/h1-12H,13-14H2

InChI_3D 1S/C21H16Cl2N2O3S/c22-17-9-5-15(6-10-17)13-24-20-4-2-1-3-19(20)21(26)25(29(24,27)28)14-16-7-11-18(23)12-8-16/h1-12H,13-14H2

AuxInfo 1/0/N:1,2,3,8,4,5,6,7,9,10,11,12,20,21,14,15,17,18,13,16,19,28,29,22,23,24,25,26,27/E:(5,6)(7,8)(9,10)(11,12)(27,28)/CRV:29.6/rA:45cCCCCCCCCCCCCCCCCCCCCCNNOOOSClClHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d4;s5;d6;s7;d3;s4d5;s6d7;d8s13;s9d10;s11d12;s13;s14;s15;s16s20;s19s21;d19;;;s22s23d25d26;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;/rC:;0,1.0057,0;.868,-.4978,0;1.7373,4.7583,0;3.4723,4.7585,0;6.7199,-.8848,0;5.8484,-2.385,0;.868,1.5138,0;1.7372,5.7635,0;3.4722,5.7637,0;7.5891,-1.3897,0;6.7176,-2.8899,0;1.736,-.0012,0;2.6049,4.2609,0;5.854,-1.385,0;1.7374,1.0057,0;2.6047,6.2713,0;7.5923,-2.3948,0;2.6026,-.5032,0;2.605,3.2609,0;4.9893,-.8827,0;2.6052,1.5109,0;3.4761,-.0036,0;2.5998,-1.5032,0;3.8219,1.9422,0;4.4619,.8278,0;3.4774,1.0034,0;2.6046,7.2713,0;8.457,-2.8971,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;1.3047,4.5076,0;3.905,4.5079,0;6.7205,-.3848,0;5.4144,-2.6332,0;.8678,2.0138,0;1.3035,6.0122,0;3.9059,6.0125,0;8.022,-1.1396,0;6.7148,-3.3899,0;3.105,3.261,0;2.105,3.2608,0;4.7381,-1.315,0;5.2405,-.4503,0;

Duplicates CHEMBL105683

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105683.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105683.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105683.sdf

Formula	C₂₁H₁₆Cl₂N₂O₃S
MW	447.34
InChIKey	XUDKRXKWYUSQKR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.2
logP	5.9845
PSA	66.07
MR	121.626
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.0817
PM7_Total_Energy_ev	-4763.60418
PM7_Electronic_Energy_ev	-39295.426
PM7_Dipole_Debye	4.23765
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.691
PM7_LUMO_Energy_ev	-1.117
PM7_COSMO_Area_square_ang	394.84
PM7_COSMO_Volue_cubic_ang	479.55
PM7_Electron_Affinity_ev	1.117
PM7_Ionization_Energy_ev	9.691
PM7_Energy_Gap_ev	8.574
PM7_Global_Hardness_ev	4.287
PM7_Global_Softness_ev	0.2332633543270352
PM7_Chemical_Potential_ev	-5.404
PM7_Electronigativity_ev	5.404
PM7_Back_Donation_Energy_ev	-1.07175
PM7_Electrophilicity_ev	3.4060200606484723
OPENEYE_Name	(1~{R})-1,3-bis[(4-chlorophenyl)methyl]-2,2-dioxo-2$l^{6},1,3-benzothiadiazin-4-one
SMILES	c1ccc2c(c1)C(=O)N(S(=O)(=O)N2Cc3ccc(cc3)Cl)Cc4ccc(cc4)Cl
Canonical_SMILES	Clc1ccc(cc1)CN1C(=O)c2ccccc2N(S1(=O)=O)Cc1ccc(cc1)Cl
InChI	1/C21H16Cl2N2O3S/c22-17-9-5-15(6-10-17)13-24-20-4-2-1-3-19(20)21(26)25(29(24,27)28)14-16-7-11-18(23)12-8-16/h1-12H,13-14H2
InChI_3D	1S/C21H16Cl2N2O3S/c22-17-9-5-15(6-10-17)13-24-20-4-2-1-3-19(20)21(26)25(29(24,27)28)14-16-7-11-18(23)12-8-16/h1-12H,13-14H2
AuxInfo	1/0/N:1,2,3,8,4,5,6,7,9,10,11,12,20,21,14,15,17,18,13,16,19,28,29,22,23,24,25,26,27/E:(5,6)(7,8)(9,10)(11,12)(27,28)/CRV:29.6/rA:45cCCCCCCCCCCCCCCCCCCCCCNNOOOSClClHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d4;s5;d6;s7;d3;s4d5;s6d7;d8s13;s9d10;s11d12;s13;s14;s15;s16s20;s19s21;d19;;;s22s23d25d26;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;/rC:;0,1.0057,0;.868,-.4978,0;1.7373,4.7583,0;3.4723,4.7585,0;6.7199,-.8848,0;5.8484,-2.385,0;.868,1.5138,0;1.7372,5.7635,0;3.4722,5.7637,0;7.5891,-1.3897,0;6.7176,-2.8899,0;1.736,-.0012,0;2.6049,4.2609,0;5.854,-1.385,0;1.7374,1.0057,0;2.6047,6.2713,0;7.5923,-2.3948,0;2.6026,-.5032,0;2.605,3.2609,0;4.9893,-.8827,0;2.6052,1.5109,0;3.4761,-.0036,0;2.5998,-1.5032,0;3.8219,1.9422,0;4.4619,.8278,0;3.4774,1.0034,0;2.6046,7.2713,0;8.457,-2.8971,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;1.3047,4.5076,0;3.905,4.5079,0;6.7205,-.3848,0;5.4144,-2.6332,0;.8678,2.0138,0;1.3035,6.0122,0;3.9059,6.0125,0;8.022,-1.1396,0;6.7148,-3.3899,0;3.105,3.261,0;2.105,3.2608,0;4.7381,-1.315,0;5.2405,-.4503,0;
Duplicates	CHEMBL105683
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105683.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105683.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105683.sdf