CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105508 (5713)

Formula C₂₂H₁₉ClN₂O₄S

MW 442.92

InChIKey SKTKNMHSLQVKAL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.69

logP 5.3052

PSA 75.3

MR 122.509

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.42553

PM7_Total_Energy_ev -4954.74267

PM7_Electronic_Energy_ev -41906.49581

PM7_Dipole_Debye 5.31586

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.429

PM7_LUMO_Energy_ev -0.955

PM7_COSMO_Area_square_ang 403.67

PM7_COSMO_Volue_cubic_ang 489.15

PM7_Electron_Affinity_ev 0.955

PM7_Ionization_Energy_ev 9.429

PM7_Energy_Gap_ev 8.474

PM7_Global_Hardness_ev 4.237

PM7_Global_Softness_ev 0.23601604909133822

PM7_Chemical_Potential_ev -5.192

PM7_Electronigativity_ev 5.192

PM7_Back_Donation_Energy_ev -1.05925

PM7_Electrophilicity_ev 3.181126268586264

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

SMILES c1ccc(cc1)COCN2C(=O)c3ccccc3N(S2(=O)=O)Cc4ccccc4Cl

Canonical_SMILES Clc1ccccc1CN1c2ccccc2C(=O)N(S1(=O)=O)COCc1ccccc1

InChI 1/C22H19ClN2O4S/c23-20-12-6-4-10-18(20)14-24-21-13-7-5-11-19(21)22(26)25(30(24,27)28)16-29-15-17-8-2-1-3-9-17/h1-13H,14-16H2

InChI_3D 1S/C22H19ClN2O4S/c23-20-12-6-4-10-18(20)14-24-21-13-7-5-11-19(21)22(26)25(30(24,27)28)16-29-15-17-8-2-1-3-9-17/h1-13H,14-16H2

AuxInfo 1/0/N:1,3,4,5,2,7,6,9,10,11,8,13,12,20,21,22,15,16,14,18,17,19,30,23,24,25,26,27,28,29/E:(2,3)(8,9)(27,28)/CRV:30.6/rA:49cCCCCCCCCCCCCCCCCCCCCCCNNOOOOSClHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d2;d5;s2;s3;d4;s5;s6;s7;d8;d9s10;d11;d12s14;d13s16;s14;s16;s15;;s17s20;s19s22;d19;;;s21s22;s23s24d26d27;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s22;/rC:9.3217,-3.3995,0;;8.4558,-3.8997,0;9.3273,-2.3994,0;1.7327,5.7609,0;0,1.0057,0;2.5957,6.266,0;.868,-.4978,0;7.5866,-3.3947,0;8.4581,-1.8945,0;1.7328,4.7608,0;.868,1.5138,0;3.4678,5.7661,0;1.736,-.0012,0;7.5834,-2.3896,0;2.6049,4.2609,0;1.7374,1.0057,0;3.4768,4.761,0;2.6026,-.5032,0;2.605,3.2609,0;6.7187,-1.8873,0;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;5.854,-1.385,0;3.4774,1.0034,0;4.3444,4.2637,0;9.7541,-3.6506,0;-.4327,-.2506,0;8.4552,-4.3997,0;9.7613,-2.1512,0;1.2989,6.0095,0;-.4338,1.2544,0;2.5935,6.766,0;.8677,-.9978,0;7.1537,-3.6449,0;8.4609,-1.3945,0;1.3002,4.5101,0;.8678,2.0138,0;3.8993,6.0187,0;3.105,3.261,0;2.105,3.2608,0;6.4675,-2.3196,0;6.9698,-1.4549,0;5.2405,-.4503,0;4.7381,-1.315,0;

Duplicates CHEMBL105508

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105508.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105508.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105508.sdf

Formula	C₂₂H₁₉ClN₂O₄S
MW	442.92
InChIKey	SKTKNMHSLQVKAL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.69
logP	5.3052
PSA	75.3
MR	122.509
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.42553
PM7_Total_Energy_ev	-4954.74267
PM7_Electronic_Energy_ev	-41906.49581
PM7_Dipole_Debye	5.31586
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.429
PM7_LUMO_Energy_ev	-0.955
PM7_COSMO_Area_square_ang	403.67
PM7_COSMO_Volue_cubic_ang	489.15
PM7_Electron_Affinity_ev	0.955
PM7_Ionization_Energy_ev	9.429
PM7_Energy_Gap_ev	8.474
PM7_Global_Hardness_ev	4.237
PM7_Global_Softness_ev	0.23601604909133822
PM7_Chemical_Potential_ev	-5.192
PM7_Electronigativity_ev	5.192
PM7_Back_Donation_Energy_ev	-1.05925
PM7_Electrophilicity_ev	3.181126268586264
OPENEYE_Name	(1~{R})-3-(benzyloxymethyl)-1-[(2-chlorophenyl)methyl]-2,2-dioxo-2$l^{6},1,3-benzothiadiazin-4-one
SMILES	c1ccc(cc1)COCN2C(=O)c3ccccc3N(S2(=O)=O)Cc4ccccc4Cl
Canonical_SMILES	Clc1ccccc1CN1c2ccccc2C(=O)N(S1(=O)=O)COCc1ccccc1
InChI	1/C22H19ClN2O4S/c23-20-12-6-4-10-18(20)14-24-21-13-7-5-11-19(21)22(26)25(30(24,27)28)16-29-15-17-8-2-1-3-9-17/h1-13H,14-16H2
InChI_3D	1S/C22H19ClN2O4S/c23-20-12-6-4-10-18(20)14-24-21-13-7-5-11-19(21)22(26)25(30(24,27)28)16-29-15-17-8-2-1-3-9-17/h1-13H,14-16H2
AuxInfo	1/0/N:1,3,4,5,2,7,6,9,10,11,8,13,12,20,21,22,15,16,14,18,17,19,30,23,24,25,26,27,28,29/E:(2,3)(8,9)(27,28)/CRV:30.6/rA:49cCCCCCCCCCCCCCCCCCCCCCCNNOOOOSClHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d2;d5;s2;s3;d4;s5;s6;s7;d8;d9s10;d11;d12s14;d13s16;s14;s16;s15;;s17s20;s19s22;d19;;;s21s22;s23s24d26d27;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s22;/rC:9.3217,-3.3995,0;;8.4558,-3.8997,0;9.3273,-2.3994,0;1.7327,5.7609,0;0,1.0057,0;2.5957,6.266,0;.868,-.4978,0;7.5866,-3.3947,0;8.4581,-1.8945,0;1.7328,4.7608,0;.868,1.5138,0;3.4678,5.7661,0;1.736,-.0012,0;7.5834,-2.3896,0;2.6049,4.2609,0;1.7374,1.0057,0;3.4768,4.761,0;2.6026,-.5032,0;2.605,3.2609,0;6.7187,-1.8873,0;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;5.854,-1.385,0;3.4774,1.0034,0;4.3444,4.2637,0;9.7541,-3.6506,0;-.4327,-.2506,0;8.4552,-4.3997,0;9.7613,-2.1512,0;1.2989,6.0095,0;-.4338,1.2544,0;2.5935,6.766,0;.8677,-.9978,0;7.1537,-3.6449,0;8.4609,-1.3945,0;1.3002,4.5101,0;.8678,2.0138,0;3.8993,6.0187,0;3.105,3.261,0;2.105,3.2608,0;6.4675,-2.3196,0;6.9698,-1.4549,0;5.2405,-.4503,0;4.7381,-1.315,0;
Duplicates	CHEMBL105508
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105508.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105508.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105508.sdf