CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107317 (7797)

Formula C₂₁H₁₇ClN₂O₃S

MW 412.89

InChIKey DHQWEHLRRMXRLO-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 -39.94712

PM7_Total_Energy_ev -4510.06429

PM7_Electronic_Energy_ev -37271.81921

PM7_Dipole_Debye 5.85755

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.631

PM7_LUMO_Energy_ev -1.01

PM7_COSMO_Area_square_ang 375.38

PM7_COSMO_Volue_cubic_ang 457.2

PM7_Electron_Affinity_ev 1.01

PM7_Ionization_Energy_ev 9.631

PM7_Energy_Gap_ev 8.621

PM7_Global_Hardness_ev 4.3105

PM7_Global_Softness_ev 0.23199164830066119

PM7_Chemical_Potential_ev -5.3205

PM7_Electronigativity_ev 5.3205

PM7_Back_Donation_Energy_ev -1.077625

PM7_Electrophilicity_ev 3.283577340215752

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

SMILES c1ccc(cc1)CN2c3ccccc3C(=O)N(S2(=O)=O)Cc4ccc(cc4)Cl

Canonical_SMILES Clc1ccc(cc1)CN1C(=O)c2ccccc2N(S1(=O)=O)Cc1ccccc1

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

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

AuxInfo 1/0/N:1,3,4,2,5,7,8,6,11,9,10,12,13,20,21,15,16,18,14,17,19,28,22,23,24,25,26,27/E:(2,3)(6,7)(10,11)(12,13)(26,27)/CRV:28.6/rA:45cCCCCCCCCCCCCCCCCCCCCCNNOOOSClHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;s5;d9;s10;d6;d7s8;s9d10;d11s14;s12d13;s14;s15;s16;s17s20;s19s21;d19;;;s22s23d25d26;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;/rC:2.6047,6.2713,0;;3.4722,5.7739,0;1.7372,5.7737,0;0,1.0057,0;.868,-.4978,0;3.4723,4.7687,0;1.7373,4.7685,0;6.7199,-.8848,0;5.8484,-2.385,0;.868,1.5138,0;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;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;8.457,-2.8971,0;2.6046,6.7713,0;-.4327,-.2506,0;3.9048,6.0246,0;1.3045,6.0243,0;-.4338,1.2544,0;.8677,-.9978,0;3.9061,4.52,0;1.3036,4.5197,0;6.7205,-.3848,0;5.4144,-2.6332,0;.8678,2.0138,0;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 CHEMBL107317

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107317.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107317.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107317.sdf

Formula	C₂₁H₁₇ClN₂O₃S
MW	412.89
InChIKey	DHQWEHLRRMXRLO-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	-39.94712
PM7_Total_Energy_ev	-4510.06429
PM7_Electronic_Energy_ev	-37271.81921
PM7_Dipole_Debye	5.85755
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.631
PM7_LUMO_Energy_ev	-1.01
PM7_COSMO_Area_square_ang	375.38
PM7_COSMO_Volue_cubic_ang	457.2
PM7_Electron_Affinity_ev	1.01
PM7_Ionization_Energy_ev	9.631
PM7_Energy_Gap_ev	8.621
PM7_Global_Hardness_ev	4.3105
PM7_Global_Softness_ev	0.23199164830066119
PM7_Chemical_Potential_ev	-5.3205
PM7_Electronigativity_ev	5.3205
PM7_Back_Donation_Energy_ev	-1.077625
PM7_Electrophilicity_ev	3.283577340215752
OPENEYE_Name	(1~{R})-1-benzyl-3-[(4-chlorophenyl)methyl]-2,2-dioxo-2$l^{6},1,3-benzothiadiazin-4-one
SMILES	c1ccc(cc1)CN2c3ccccc3C(=O)N(S2(=O)=O)Cc4ccc(cc4)Cl
Canonical_SMILES	Clc1ccc(cc1)CN1C(=O)c2ccccc2N(S1(=O)=O)Cc1ccccc1
InChI	1/C21H17ClN2O3S/c22-18-12-10-17(11-13-18)15-24-21(25)19-8-4-5-9-20(19)23(28(24,26)27)14-16-6-2-1-3-7-16/h1-13H,14-15H2
InChI_3D	1S/C21H17ClN2O3S/c22-18-12-10-17(11-13-18)15-24-21(25)19-8-4-5-9-20(19)23(28(24,26)27)14-16-6-2-1-3-7-16/h1-13H,14-15H2
AuxInfo	1/0/N:1,3,4,2,5,7,8,6,11,9,10,12,13,20,21,15,16,18,14,17,19,28,22,23,24,25,26,27/E:(2,3)(6,7)(10,11)(12,13)(26,27)/CRV:28.6/rA:45cCCCCCCCCCCCCCCCCCCCCCNNOOOSClHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;s5;d9;s10;d6;d7s8;s9d10;d11s14;s12d13;s14;s15;s16;s17s20;s19s21;d19;;;s22s23d25d26;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;/rC:2.6047,6.2713,0;;3.4722,5.7739,0;1.7372,5.7737,0;0,1.0057,0;.868,-.4978,0;3.4723,4.7687,0;1.7373,4.7685,0;6.7199,-.8848,0;5.8484,-2.385,0;.868,1.5138,0;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;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;8.457,-2.8971,0;2.6046,6.7713,0;-.4327,-.2506,0;3.9048,6.0246,0;1.3045,6.0243,0;-.4338,1.2544,0;.8677,-.9978,0;3.9061,4.52,0;1.3036,4.5197,0;6.7205,-.3848,0;5.4144,-2.6332,0;.8678,2.0138,0;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	CHEMBL107317
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107317.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107317.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107317.sdf