CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111069 (12005)

Formula C₁₈H₂₀N₂O₃S

MW 344.43

InChIKey BGLTWJCZCGGTNC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 46

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 3.42

logP 4.1335

PSA 66.07

MR 101.541

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.32383

PM7_Total_Energy_ev -3915.7655

PM7_Electronic_Energy_ev -31626.54002

PM7_Dipole_Debye 3.75748

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.604

PM7_LUMO_Energy_ev -0.913

PM7_COSMO_Area_square_ang 337.09

PM7_COSMO_Volue_cubic_ang 404.53

PM7_Electron_Affinity_ev 0.913

PM7_Ionization_Energy_ev 9.604

PM7_Energy_Gap_ev 8.691

PM7_Global_Hardness_ev 4.3455

PM7_Global_Softness_ev 0.23012311586698883

PM7_Chemical_Potential_ev -5.2585

PM7_Electronigativity_ev 5.2585

PM7_Back_Donation_Energy_ev -1.086375

PM7_Electrophilicity_ev 3.181661747785065

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

SMILES c1ccc(cc1)CN2C(=O)c3ccccc3N(S2(=O)=O)CC(C)C

Canonical_SMILES CC(CN1c2ccccc2C(=O)N(S1(=O)=O)Cc1ccccc1)C

InChI 1/C18H20N2O3S/c1-14(2)12-19-17-11-7-6-10-16(17)18(21)20(24(19,22)23)13-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3

InChI_3D 1S/C18H20N2O3S/c1-14(2)12-19-17-11-7-6-10-16(17)18(21)20(24(19,22)23)13-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3

AuxInfo 1/0/N:14,15,1,3,4,2,5,7,8,6,9,17,16,18,11,10,12,13,19,20,21,22,23,24/E:(1,2)(4,5)(8,9)(22,23)/CRV:24.6/rA:44cCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;;s11;;s14s15s17;s12s17;s13s16;d13;;;s19s20d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;/rC:7.5923,-2.3948,0;;6.7264,-2.895,0;7.5979,-1.3948,0;0,1.0057,0;.868,-.4978,0;5.8572,-2.3901,0;6.7287,-.8899,0;.868,1.5138,0;1.736,-.0012,0;5.854,-1.385,0;1.7374,1.0057,0;2.6026,-.5032,0;1.6049,4.2608,0;2.6048,5.2609,0;4.9893,-.8827,0;2.605,3.2609,0;2.6049,4.2609,0;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;8.0247,-2.646,0;-.4327,-.2506,0;6.7258,-3.395,0;8.032,-1.1466,0;-.4338,1.2544,0;.8677,-.9978,0;5.4243,-2.6402,0;6.7316,-.3899,0;.8678,2.0138,0;1.6049,3.7608,0;1.6048,4.7608,0;1.1049,4.2607,0;2.1048,5.2608,0;3.1048,5.261,0;2.6047,5.7609,0;4.7381,-1.315,0;5.2405,-.4503,0;3.105,3.261,0;2.105,3.2608,0;3.1049,4.261,0;

Duplicates CHEMBL111069

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111069.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111069.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111069.sdf

Formula	C₁₈H₂₀N₂O₃S
MW	344.43
InChIKey	BGLTWJCZCGGTNC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	46
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	3.42
logP	4.1335
PSA	66.07
MR	101.541
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.32383
PM7_Total_Energy_ev	-3915.7655
PM7_Electronic_Energy_ev	-31626.54002
PM7_Dipole_Debye	3.75748
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.604
PM7_LUMO_Energy_ev	-0.913
PM7_COSMO_Area_square_ang	337.09
PM7_COSMO_Volue_cubic_ang	404.53
PM7_Electron_Affinity_ev	0.913
PM7_Ionization_Energy_ev	9.604
PM7_Energy_Gap_ev	8.691
PM7_Global_Hardness_ev	4.3455
PM7_Global_Softness_ev	0.23012311586698883
PM7_Chemical_Potential_ev	-5.2585
PM7_Electronigativity_ev	5.2585
PM7_Back_Donation_Energy_ev	-1.086375
PM7_Electrophilicity_ev	3.181661747785065
OPENEYE_Name	(1~{R})-3-benzyl-1-isobutyl-2,2-dioxo-2$l^{6},1,3-benzothiadiazin-4-one
SMILES	c1ccc(cc1)CN2C(=O)c3ccccc3N(S2(=O)=O)CC(C)C
Canonical_SMILES	CC(CN1c2ccccc2C(=O)N(S1(=O)=O)Cc1ccccc1)C
InChI	1/C18H20N2O3S/c1-14(2)12-19-17-11-7-6-10-16(17)18(21)20(24(19,22)23)13-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3
InChI_3D	1S/C18H20N2O3S/c1-14(2)12-19-17-11-7-6-10-16(17)18(21)20(24(19,22)23)13-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3
AuxInfo	1/0/N:14,15,1,3,4,2,5,7,8,6,9,17,16,18,11,10,12,13,19,20,21,22,23,24/E:(1,2)(4,5)(8,9)(22,23)/CRV:24.6/rA:44cCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;;s11;;s14s15s17;s12s17;s13s16;d13;;;s19s20d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;/rC:7.5923,-2.3948,0;;6.7264,-2.895,0;7.5979,-1.3948,0;0,1.0057,0;.868,-.4978,0;5.8572,-2.3901,0;6.7287,-.8899,0;.868,1.5138,0;1.736,-.0012,0;5.854,-1.385,0;1.7374,1.0057,0;2.6026,-.5032,0;1.6049,4.2608,0;2.6048,5.2609,0;4.9893,-.8827,0;2.605,3.2609,0;2.6049,4.2609,0;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;8.0247,-2.646,0;-.4327,-.2506,0;6.7258,-3.395,0;8.032,-1.1466,0;-.4338,1.2544,0;.8677,-.9978,0;5.4243,-2.6402,0;6.7316,-.3899,0;.8678,2.0138,0;1.6049,3.7608,0;1.6048,4.7608,0;1.1049,4.2607,0;2.1048,5.2608,0;3.1048,5.261,0;2.6047,5.7609,0;4.7381,-1.315,0;5.2405,-.4503,0;3.105,3.261,0;2.105,3.2608,0;3.1049,4.261,0;
Duplicates	CHEMBL111069
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111069.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111069.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111069.sdf