CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104763 (4957)

Formula C₂₁H₁₇ClN₂O₃S

MW 412.89

InChIKey MKTKXKYQMQFYKG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

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 0

XLogP3 0

XLogP 4.58

logP 5.3311

PSA 66.07

MR 116.617

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.67673

PM7_Total_Energy_ev -4510.02134

PM7_Electronic_Energy_ev -38280.52785

PM7_Dipole_Debye 5.56933

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.743

PM7_LUMO_Energy_ev -0.956

PM7_COSMO_Area_square_ang 363.68

PM7_COSMO_Volue_cubic_ang 458.17

PM7_Electron_Affinity_ev 0.956

PM7_Ionization_Energy_ev 9.743

PM7_Energy_Gap_ev 8.787

PM7_Global_Hardness_ev 4.3935

PM7_Global_Softness_ev 0.22760896779333106

PM7_Chemical_Potential_ev -5.3495

PM7_Electronigativity_ev 5.3495

PM7_Back_Donation_Energy_ev -1.098375

PM7_Electrophilicity_ev 3.2567600147945828

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

SMILES c1ccc(cc1)CN2C(=O)c3ccccc3N(S2(=O)=O)Cc4ccccc4Cl

Canonical_SMILES Clc1ccccc1CN1c2ccccc2C(=O)N(S1(=O)=O)Cc1ccccc1

InChI 1/C21H17ClN2O3S/c22-19-12-6-4-10-17(19)15-23-20-13-7-5-11-18(20)21(25)24(28(23,26)27)14-16-8-2-1-3-9-16/h1-13H,14-15H2

InChI_3D 1S/C21H17ClN2O3S/c22-19-12-6-4-10-17(19)15-23-20-13-7-5-11-18(20)21(25)24(28(23,26)27)14-16-8-2-1-3-9-16/h1-13H,14-15H2

AuxInfo 1/0/N:1,3,4,5,2,7,6,9,10,11,8,13,12,20,21,15,16,14,18,17,19,28,22,23,24,25,26,27/E:(2,3)(8,9)(26,27)/CRV:28.6/rA:45cCCCCCCCCCCCCCCCCCCCCCNNOOOSClHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d2;d5;s2;s3;d4;s5;s6;s7;d8;d9s10;d11;d12s14;d13s16;s14;s15;s16;s17s21;s19s20;d19;;;s22s23d25d26;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;/rC:7.5923,-2.3948,0;;6.7264,-2.895,0;7.5979,-1.3948,0;1.7327,5.7609,0;0,1.0057,0;2.5957,6.266,0;.868,-.4978,0;5.8572,-2.3901,0;6.7287,-.8899,0;1.7328,4.7608,0;.868,1.5138,0;3.4678,5.7661,0;1.736,-.0012,0;5.854,-1.385,0;2.6049,4.2609,0;1.7374,1.0057,0;3.4768,4.761,0;2.6026,-.5032,0;4.9893,-.8827,0;2.605,3.2609,0;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;4.3444,4.2637,0;8.0247,-2.646,0;-.4327,-.2506,0;6.7258,-3.395,0;8.032,-1.1466,0;1.2989,6.0095,0;-.4338,1.2544,0;2.5935,6.766,0;.8677,-.9978,0;5.4243,-2.6402,0;6.7316,-.3899,0;1.3002,4.5101,0;.8678,2.0138,0;3.8993,6.0187,0;4.7381,-1.315,0;5.2405,-.4503,0;3.105,3.261,0;2.105,3.2608,0;

Duplicates CHEMBL104763

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104763.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104763.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104763.sdf

Formula	C₂₁H₁₇ClN₂O₃S
MW	412.89
InChIKey	MKTKXKYQMQFYKG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
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	0
XLogP3	0
XLogP	4.58
logP	5.3311
PSA	66.07
MR	116.617
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.67673
PM7_Total_Energy_ev	-4510.02134
PM7_Electronic_Energy_ev	-38280.52785
PM7_Dipole_Debye	5.56933
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.743
PM7_LUMO_Energy_ev	-0.956
PM7_COSMO_Area_square_ang	363.68
PM7_COSMO_Volue_cubic_ang	458.17
PM7_Electron_Affinity_ev	0.956
PM7_Ionization_Energy_ev	9.743
PM7_Energy_Gap_ev	8.787
PM7_Global_Hardness_ev	4.3935
PM7_Global_Softness_ev	0.22760896779333106
PM7_Chemical_Potential_ev	-5.3495
PM7_Electronigativity_ev	5.3495
PM7_Back_Donation_Energy_ev	-1.098375
PM7_Electrophilicity_ev	3.2567600147945828
OPENEYE_Name	(1~{S})-3-benzyl-1-[(2-chlorophenyl)methyl]-2,2-dioxo-2$l^{6},1,3-benzothiadiazin-4-one
SMILES	c1ccc(cc1)CN2C(=O)c3ccccc3N(S2(=O)=O)Cc4ccccc4Cl
Canonical_SMILES	Clc1ccccc1CN1c2ccccc2C(=O)N(S1(=O)=O)Cc1ccccc1
InChI	1/C21H17ClN2O3S/c22-19-12-6-4-10-17(19)15-23-20-13-7-5-11-18(20)21(25)24(28(23,26)27)14-16-8-2-1-3-9-16/h1-13H,14-15H2
InChI_3D	1S/C21H17ClN2O3S/c22-19-12-6-4-10-17(19)15-23-20-13-7-5-11-18(20)21(25)24(28(23,26)27)14-16-8-2-1-3-9-16/h1-13H,14-15H2
AuxInfo	1/0/N:1,3,4,5,2,7,6,9,10,11,8,13,12,20,21,15,16,14,18,17,19,28,22,23,24,25,26,27/E:(2,3)(8,9)(26,27)/CRV:28.6/rA:45cCCCCCCCCCCCCCCCCCCCCCNNOOOSClHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d2;d5;s2;s3;d4;s5;s6;s7;d8;d9s10;d11;d12s14;d13s16;s14;s15;s16;s17s21;s19s20;d19;;;s22s23d25d26;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;/rC:7.5923,-2.3948,0;;6.7264,-2.895,0;7.5979,-1.3948,0;1.7327,5.7609,0;0,1.0057,0;2.5957,6.266,0;.868,-.4978,0;5.8572,-2.3901,0;6.7287,-.8899,0;1.7328,4.7608,0;.868,1.5138,0;3.4678,5.7661,0;1.736,-.0012,0;5.854,-1.385,0;2.6049,4.2609,0;1.7374,1.0057,0;3.4768,4.761,0;2.6026,-.5032,0;4.9893,-.8827,0;2.605,3.2609,0;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;4.3444,4.2637,0;8.0247,-2.646,0;-.4327,-.2506,0;6.7258,-3.395,0;8.032,-1.1466,0;1.2989,6.0095,0;-.4338,1.2544,0;2.5935,6.766,0;.8677,-.9978,0;5.4243,-2.6402,0;6.7316,-.3899,0;1.3002,4.5101,0;.8678,2.0138,0;3.8993,6.0187,0;4.7381,-1.315,0;5.2405,-.4503,0;3.105,3.261,0;2.105,3.2608,0;
Duplicates	CHEMBL104763
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104763.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104763.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104763.sdf