CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109875 (10646)

Formula C₂₂H₂₀N₂O₃S

MW 392.47

InChIKey UTVHOTWDKFJGKM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.3

logP 4.8048

PSA 67.35

MR 117.436

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.29936

PM7_Total_Energy_ev -4405.76536

PM7_Electronic_Energy_ev -36275.55314

PM7_Dipole_Debye 8.05766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.512

PM7_LUMO_Energy_ev -1.107

PM7_COSMO_Area_square_ang 392.42

PM7_COSMO_Volue_cubic_ang 456.14

PM7_Electron_Affinity_ev 1.107

PM7_Ionization_Energy_ev 9.512

PM7_Energy_Gap_ev 8.405

PM7_Global_Hardness_ev 4.2025

PM7_Global_Softness_ev 0.2379535990481856

PM7_Chemical_Potential_ev -5.3095

PM7_Electronigativity_ev 5.3095

PM7_Back_Donation_Energy_ev -1.050625

PM7_Electrophilicity_ev 3.35405

OPENEYE_Name (1~{R})-4-benzyloxy-1-(p-tolylmethyl)-2$l^{6},1,3-benzothiadiazine 2,2-dioxide

SMILES c1ccc(cc1)COC2=NS(=O)(=O)N(c3c2cccc3)Cc4ccc(cc4)C

Canonical_SMILES Cc1ccc(cc1)CN1c2ccccc2C(=NS1(=O)=O)OCc1ccccc1

InChI 1/C22H20N2O3S/c1-17-11-13-18(14-12-17)15-24-21-10-6-5-9-20(21)22(23-28(24,25)26)27-16-19-7-3-2-4-8-19/h2-14H,15-16H2,1H3

InChI_3D 1S/C22H20N2O3S/c1-17-11-13-18(14-12-17)15-24-21-10-6-5-9-20(21)22(23-28(24,25)26)27-16-19-7-3-2-4-8-19/h2-14H,15-16H2,1H3

AuxInfo 1/0/N:20,1,3,4,2,5,7,8,6,13,9,10,11,12,21,22,15,16,17,14,18,19,23,24,25,26,27,28/E:(3,4)(7,8)(11,12)(13,14)(25,26)/CRV:28.6/rA:48cCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;d9;s10;s5;d6;s9d10;s11d12;d7s8;d13s14;s14;s15;s16;s17;d19;s18s21;;;s19s22;s23s24d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s20;s21;s21;s22;s22;/rC:6.0674,-3.5179,0;;5.2015,-4.0181,0;6.0731,-2.5179,0;0,1.0057,0;.868,-.4978,0;4.3323,-3.5131,0;5.2039,-2.0129,0;3.4722,5.7739,0;1.7372,5.7737,0;3.4723,4.7687,0;1.7373,4.7685,0;.868,1.5138,0;1.736,-.0012,0;2.6047,6.2713,0;2.6049,4.2609,0;4.3291,-2.508,0;1.7374,1.0057,0;2.6026,-.5032,0;2.6046,7.2713,0;2.605,3.2609,0;3.4645,-2.0056,0;3.4761,-.0036,0;2.6052,1.5109,0;3.8219,1.9422,0;4.4619,.8278,0;2.5998,-1.5032,0;3.4774,1.0034,0;6.4998,-3.7691,0;-.4327,-.2506,0;5.2008,-4.5181,0;6.5071,-2.2697,0;-.4338,1.2544,0;.8677,-.9978,0;3.8993,-3.7632,0;5.2068,-1.5129,0;3.9048,6.0246,0;1.3045,6.0243,0;3.9061,4.52,0;1.3036,4.5197,0;.8678,2.0138,0;3.1046,7.2714,0;2.1046,7.2712,0;2.6045,7.7713,0;3.105,3.261,0;2.105,3.2608,0;3.2133,-2.4379,0;3.7157,-1.5733,0;

Duplicates CHEMBL109875

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109875.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109875.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109875.sdf

Formula	C₂₂H₂₀N₂O₃S
MW	392.47
InChIKey	UTVHOTWDKFJGKM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.3
logP	4.8048
PSA	67.35
MR	117.436
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.29936
PM7_Total_Energy_ev	-4405.76536
PM7_Electronic_Energy_ev	-36275.55314
PM7_Dipole_Debye	8.05766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.512
PM7_LUMO_Energy_ev	-1.107
PM7_COSMO_Area_square_ang	392.42
PM7_COSMO_Volue_cubic_ang	456.14
PM7_Electron_Affinity_ev	1.107
PM7_Ionization_Energy_ev	9.512
PM7_Energy_Gap_ev	8.405
PM7_Global_Hardness_ev	4.2025
PM7_Global_Softness_ev	0.2379535990481856
PM7_Chemical_Potential_ev	-5.3095
PM7_Electronigativity_ev	5.3095
PM7_Back_Donation_Energy_ev	-1.050625
PM7_Electrophilicity_ev	3.35405
OPENEYE_Name	(1~{R})-4-benzyloxy-1-(p-tolylmethyl)-2$l^{6},1,3-benzothiadiazine 2,2-dioxide
SMILES	c1ccc(cc1)COC2=NS(=O)(=O)N(c3c2cccc3)Cc4ccc(cc4)C
Canonical_SMILES	Cc1ccc(cc1)CN1c2ccccc2C(=NS1(=O)=O)OCc1ccccc1
InChI	1/C22H20N2O3S/c1-17-11-13-18(14-12-17)15-24-21-10-6-5-9-20(21)22(23-28(24,25)26)27-16-19-7-3-2-4-8-19/h2-14H,15-16H2,1H3
InChI_3D	1S/C22H20N2O3S/c1-17-11-13-18(14-12-17)15-24-21-10-6-5-9-20(21)22(23-28(24,25)26)27-16-19-7-3-2-4-8-19/h2-14H,15-16H2,1H3
AuxInfo	1/0/N:20,1,3,4,2,5,7,8,6,13,9,10,11,12,21,22,15,16,17,14,18,19,23,24,25,26,27,28/E:(3,4)(7,8)(11,12)(13,14)(25,26)/CRV:28.6/rA:48cCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;d9;s10;s5;d6;s9d10;s11d12;d7s8;d13s14;s14;s15;s16;s17;d19;s18s21;;;s19s22;s23s24d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s20;s21;s21;s22;s22;/rC:6.0674,-3.5179,0;;5.2015,-4.0181,0;6.0731,-2.5179,0;0,1.0057,0;.868,-.4978,0;4.3323,-3.5131,0;5.2039,-2.0129,0;3.4722,5.7739,0;1.7372,5.7737,0;3.4723,4.7687,0;1.7373,4.7685,0;.868,1.5138,0;1.736,-.0012,0;2.6047,6.2713,0;2.6049,4.2609,0;4.3291,-2.508,0;1.7374,1.0057,0;2.6026,-.5032,0;2.6046,7.2713,0;2.605,3.2609,0;3.4645,-2.0056,0;3.4761,-.0036,0;2.6052,1.5109,0;3.8219,1.9422,0;4.4619,.8278,0;2.5998,-1.5032,0;3.4774,1.0034,0;6.4998,-3.7691,0;-.4327,-.2506,0;5.2008,-4.5181,0;6.5071,-2.2697,0;-.4338,1.2544,0;.8677,-.9978,0;3.8993,-3.7632,0;5.2068,-1.5129,0;3.9048,6.0246,0;1.3045,6.0243,0;3.9061,4.52,0;1.3036,4.5197,0;.8678,2.0138,0;3.1046,7.2714,0;2.1046,7.2712,0;2.6045,7.7713,0;3.105,3.261,0;2.105,3.2608,0;3.2133,-2.4379,0;3.7157,-1.5733,0;
Duplicates	CHEMBL109875
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109875.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109875.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109875.sdf