CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104227 (4375)

Formula C₂₁H₁₇ClN₂O₃S

MW 412.89

InChIKey OUDNGKMCJMLYJV-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 -39.5541

PM7_Total_Energy_ev -4509.98891

PM7_Electronic_Energy_ev -38139.86331

PM7_Dipole_Debye 4.68562

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.728

PM7_LUMO_Energy_ev -1.085

PM7_COSMO_Area_square_ang 365.72

PM7_COSMO_Volue_cubic_ang 459.83

PM7_Electron_Affinity_ev 1.085

PM7_Ionization_Energy_ev 9.728

PM7_Energy_Gap_ev 8.643

PM7_Global_Hardness_ev 4.3215

PM7_Global_Softness_ev 0.23140113386555594

PM7_Chemical_Potential_ev -5.4065

PM7_Electronigativity_ev 5.4065

PM7_Back_Donation_Energy_ev -1.080375

PM7_Electrophilicity_ev 3.3819555999074393

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

SMILES c1ccc(cc1)CN2C(=O)c3ccccc3N(S2(=O)=O)Cc4cccc(c4)Cl

Canonical_SMILES Clc1cccc(c1)CN1c2ccccc2C(=O)N(S1(=O)=O)Cc1ccccc1

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

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

AuxInfo 1/0/N:1,3,4,2,5,6,8,9,10,12,7,11,13,20,21,15,16,18,14,17,19,28,22,23,24,25,26,27/E:(2,3)(7,8)(26,27)/CRV:28.6/rA:45cCCCCCCCCCCCCCCCCCCCCCNNOOOSClHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s3;d4;d6;s5;s6;;d7;d8s9;s10d13;d11s14;d12s13;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;0,1.0057,0;1.735,5.7621,0;.868,-.4978,0;5.8572,-2.3901,0;6.7287,-.8899,0;1.7395,4.7621,0;.868,1.5138,0;2.6048,6.2661,0;3.4746,4.7649,0;1.736,-.0012,0;5.854,-1.385,0;2.6049,4.2609,0;1.7374,1.0057,0;3.479,5.77,0;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;4.3442,6.2713,0;8.0247,-2.646,0;-.4327,-.2506,0;6.7258,-3.395,0;8.032,-1.1466,0;-.4338,1.2544,0;1.3013,6.0108,0;.8677,-.9978,0;5.4243,-2.6402,0;6.7316,-.3899,0;1.3069,4.5114,0;.8678,2.0138,0;2.6025,6.7661,0;3.9073,4.5143,0;4.7381,-1.315,0;5.2405,-.4503,0;3.105,3.261,0;2.105,3.2608,0;

Duplicates CHEMBL104227

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104227.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104227.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104227.sdf

Formula	C₂₁H₁₇ClN₂O₃S
MW	412.89
InChIKey	OUDNGKMCJMLYJV-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	-39.5541
PM7_Total_Energy_ev	-4509.98891
PM7_Electronic_Energy_ev	-38139.86331
PM7_Dipole_Debye	4.68562
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.728
PM7_LUMO_Energy_ev	-1.085
PM7_COSMO_Area_square_ang	365.72
PM7_COSMO_Volue_cubic_ang	459.83
PM7_Electron_Affinity_ev	1.085
PM7_Ionization_Energy_ev	9.728
PM7_Energy_Gap_ev	8.643
PM7_Global_Hardness_ev	4.3215
PM7_Global_Softness_ev	0.23140113386555594
PM7_Chemical_Potential_ev	-5.4065
PM7_Electronigativity_ev	5.4065
PM7_Back_Donation_Energy_ev	-1.080375
PM7_Electrophilicity_ev	3.3819555999074393
OPENEYE_Name	(1~{R})-3-benzyl-1-[(3-chlorophenyl)methyl]-2,2-dioxo-2$l^{6},1,3-benzothiadiazin-4-one
SMILES	c1ccc(cc1)CN2C(=O)c3ccccc3N(S2(=O)=O)Cc4cccc(c4)Cl
Canonical_SMILES	Clc1cccc(c1)CN1c2ccccc2C(=O)N(S1(=O)=O)Cc1ccccc1
InChI	1/C21H17ClN2O3S/c22-18-10-6-9-17(13-18)15-23-20-12-5-4-11-19(20)21(25)24(28(23,26)27)14-16-7-2-1-3-8-16/h1-13H,14-15H2
InChI_3D	1S/C21H17ClN2O3S/c22-18-10-6-9-17(13-18)15-23-20-12-5-4-11-19(20)21(25)24(28(23,26)27)14-16-7-2-1-3-8-16/h1-13H,14-15H2
AuxInfo	1/0/N:1,3,4,2,5,6,8,9,10,12,7,11,13,20,21,15,16,18,14,17,19,28,22,23,24,25,26,27/E:(2,3)(7,8)(26,27)/CRV:28.6/rA:45cCCCCCCCCCCCCCCCCCCCCCNNOOOSClHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s3;d4;d6;s5;s6;;d7;d8s9;s10d13;d11s14;d12s13;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;0,1.0057,0;1.735,5.7621,0;.868,-.4978,0;5.8572,-2.3901,0;6.7287,-.8899,0;1.7395,4.7621,0;.868,1.5138,0;2.6048,6.2661,0;3.4746,4.7649,0;1.736,-.0012,0;5.854,-1.385,0;2.6049,4.2609,0;1.7374,1.0057,0;3.479,5.77,0;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;4.3442,6.2713,0;8.0247,-2.646,0;-.4327,-.2506,0;6.7258,-3.395,0;8.032,-1.1466,0;-.4338,1.2544,0;1.3013,6.0108,0;.8677,-.9978,0;5.4243,-2.6402,0;6.7316,-.3899,0;1.3069,4.5114,0;.8678,2.0138,0;2.6025,6.7661,0;3.9073,4.5143,0;4.7381,-1.315,0;5.2405,-.4503,0;3.105,3.261,0;2.105,3.2608,0;
Duplicates	CHEMBL104227
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104227.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104227.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104227.sdf