CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104602 (4783)

Formula C₂₂H₁₉ClN₂O₄S

MW 442.92

InChIKey FOBXGKBXAWTHEI-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 -72.88394

PM7_Total_Energy_ev -4954.76277

PM7_Electronic_Energy_ev -41307.17472

PM7_Dipole_Debye 2.78814

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.479

PM7_LUMO_Energy_ev -1.032

PM7_COSMO_Area_square_ang 415.01

PM7_COSMO_Volue_cubic_ang 490.58

PM7_Electron_Affinity_ev 1.032

PM7_Ionization_Energy_ev 9.479

PM7_Energy_Gap_ev 8.447

PM7_Global_Hardness_ev 4.2235

PM7_Global_Softness_ev 0.23677045104770925

PM7_Chemical_Potential_ev -5.2555

PM7_Electronigativity_ev 5.2555

PM7_Back_Donation_Energy_ev -1.055875

PM7_Electrophilicity_ev 3.269833106428318

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

SMILES c1ccc(cc1)COCN2C(=O)c3ccccc3N(S2(=O)=O)Cc4ccc(cc4)Cl

Canonical_SMILES Clc1ccc(cc1)CN1c2ccccc2C(=O)N(S1(=O)=O)COCc1ccccc1

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

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

AuxInfo 1/0/N:1,3,4,2,5,7,8,6,11,9,10,12,13,20,21,22,15,16,18,14,17,19,30,23,24,25,26,27,28,29/E:(2,3)(6,7)(10,11)(12,13)(27,28)/CRV:30.6/rA:49cCCCCCCCCCCCCCCCCCCCCCCNNOOOOSClHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;s5;d9;s10;d6;s9d10;d7s8;d11s14;s12d13;s14;s15;s16;;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;0,1.0057,0;.868,-.4978,0;7.5866,-3.3947,0;8.4581,-1.8945,0;1.7373,4.7583,0;3.4723,4.7585,0;.868,1.5138,0;1.7372,5.7635,0;3.4722,5.7637,0;1.736,-.0012,0;2.6049,4.2609,0;7.5834,-2.3896,0;1.7374,1.0057,0;2.6047,6.2713,0;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;2.6046,7.2713,0;9.7541,-3.6506,0;-.4327,-.2506,0;8.4552,-4.3997,0;9.7613,-2.1512,0;-.4338,1.2544,0;.8677,-.9978,0;7.1537,-3.6449,0;8.4609,-1.3945,0;1.3047,4.5076,0;3.905,4.5079,0;.8678,2.0138,0;1.3035,6.0122,0;3.9059,6.0125,0;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 CHEMBL104602

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104602.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104602.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104602.sdf

Formula	C₂₂H₁₉ClN₂O₄S
MW	442.92
InChIKey	FOBXGKBXAWTHEI-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	-72.88394
PM7_Total_Energy_ev	-4954.76277
PM7_Electronic_Energy_ev	-41307.17472
PM7_Dipole_Debye	2.78814
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.479
PM7_LUMO_Energy_ev	-1.032
PM7_COSMO_Area_square_ang	415.01
PM7_COSMO_Volue_cubic_ang	490.58
PM7_Electron_Affinity_ev	1.032
PM7_Ionization_Energy_ev	9.479
PM7_Energy_Gap_ev	8.447
PM7_Global_Hardness_ev	4.2235
PM7_Global_Softness_ev	0.23677045104770925
PM7_Chemical_Potential_ev	-5.2555
PM7_Electronigativity_ev	5.2555
PM7_Back_Donation_Energy_ev	-1.055875
PM7_Electrophilicity_ev	3.269833106428318
OPENEYE_Name	(1~{R})-3-(benzyloxymethyl)-1-[(4-chlorophenyl)methyl]-2,2-dioxo-2$l^{6},1,3-benzothiadiazin-4-one
SMILES	c1ccc(cc1)COCN2C(=O)c3ccccc3N(S2(=O)=O)Cc4ccc(cc4)Cl
Canonical_SMILES	Clc1ccc(cc1)CN1c2ccccc2C(=O)N(S1(=O)=O)COCc1ccccc1
InChI	1/C22H19ClN2O4S/c23-19-12-10-17(11-13-19)14-24-21-9-5-4-8-20(21)22(26)25(30(24,27)28)16-29-15-18-6-2-1-3-7-18/h1-13H,14-16H2
InChI_3D	1S/C22H19ClN2O4S/c23-19-12-10-17(11-13-19)14-24-21-9-5-4-8-20(21)22(26)25(30(24,27)28)16-29-15-18-6-2-1-3-7-18/h1-13H,14-16H2
AuxInfo	1/0/N:1,3,4,2,5,7,8,6,11,9,10,12,13,20,21,22,15,16,18,14,17,19,30,23,24,25,26,27,28,29/E:(2,3)(6,7)(10,11)(12,13)(27,28)/CRV:30.6/rA:49cCCCCCCCCCCCCCCCCCCCCCCNNOOOOSClHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;s5;d9;s10;d6;s9d10;d7s8;d11s14;s12d13;s14;s15;s16;;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;0,1.0057,0;.868,-.4978,0;7.5866,-3.3947,0;8.4581,-1.8945,0;1.7373,4.7583,0;3.4723,4.7585,0;.868,1.5138,0;1.7372,5.7635,0;3.4722,5.7637,0;1.736,-.0012,0;2.6049,4.2609,0;7.5834,-2.3896,0;1.7374,1.0057,0;2.6047,6.2713,0;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;2.6046,7.2713,0;9.7541,-3.6506,0;-.4327,-.2506,0;8.4552,-4.3997,0;9.7613,-2.1512,0;-.4338,1.2544,0;.8677,-.9978,0;7.1537,-3.6449,0;8.4609,-1.3945,0;1.3047,4.5076,0;3.905,4.5079,0;.8678,2.0138,0;1.3035,6.0122,0;3.9059,6.0125,0;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	CHEMBL104602
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104602.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104602.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104602.sdf