CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110079 (10864)

Formula C₁₈H₁₄ClN₅O₂S

MW 399.85

InChIKey RFXVJBBHDKYSQM-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.74

logP 4.1456

PSA 109.92

MR 111.783

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.68792

PM7_Total_Energy_ev -4363.54726

PM7_Electronic_Energy_ev -34474.26906

PM7_Dipole_Debye 7.55147

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.598

PM7_LUMO_Energy_ev -1.844

PM7_COSMO_Area_square_ang 365.36

PM7_COSMO_Volue_cubic_ang 423.45

PM7_Electron_Affinity_ev 1.844

PM7_Ionization_Energy_ev 9.598

PM7_Energy_Gap_ev 7.754

PM7_Global_Hardness_ev 3.877

PM7_Global_Softness_ev 0.25793139025019346

PM7_Chemical_Potential_ev -5.721

PM7_Electronigativity_ev 5.721

PM7_Back_Donation_Energy_ev -0.96925

PM7_Electrophilicity_ev 4.221026695898891

OPENEYE_Name (1~{S})-7-(4-chlorophenyl)-1-methyl-2,2-dioxo-6-phenyl-pyrazino[2,3-c][1,2,6]thiadiazin-4-amine

SMILES c1ccc(cc1)c2c(nc3c(n2)C(=NS(=O)(=O)N3C)N)c4ccc(cc4)Cl

Canonical_SMILES Clc1ccc(cc1)c1nc2c(nc1c1ccccc1)C(=NS(=O)(=O)N2C)N

InChI 1/C18H14ClN5O2S/c1-24-18-16(17(20)23-27(24,25)26)21-14(11-5-3-2-4-6-11)15(22-18)12-7-9-13(19)10-8-12/h2-10H,1H3,(H2,20,23)/f/h20H2

InChI_3D 1S/C18H14ClN5O2S/c1-24-18-16(17(20)23-27(24,25)26)21-14(11-5-3-2-4-6-11)15(22-18)12-7-9-13(19)10-8-12/h2-10H,1H3,(H2,20,23)

AuxInfo 1/1/N:18,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17,16,27,23,19,20,21,22,24,25,26/E:(3,4)(5,6)(7,8)(9,10)(25,26)/F:m/E:m/CRV:27.6/rA:41nCCCCCCCCCCCCCCCCCCNNNNNOOSClHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;s11d13;;s15;s15;;s13d15;s14d16;d17;s16s18;s17;;;s21s22d24d25;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s23;s23;/rC:-3.2539,-1.8849,0;-3.2582,-.8849,0;-2.3886,-2.3862,0;-2.3884,-.381,0;-1.5188,-1.8823,0;-1.7306,.998,0;-.8676,2.5031,0;-2.6026,1.498,0;-1.7396,3.0031,0;-1.5143,-.8772,0;-.8675,1.5031,0;-2.6116,2.5031,0;;0,1.0057,0;1.736,-.0012,0;1.7374,1.0057,0;2.6026,-.5032,0;2.605,3.2609,0;.868,-.4978,0;.868,1.5138,0;3.4761,-.0036,0;2.6052,1.5109,0;2.5998,-1.5032,0;3.8219,1.9422,0;4.4619,.8278,0;3.4774,1.0034,0;-3.4791,3.0005,0;-3.6865,-2.1355,0;-3.692,-.6361,0;-2.3886,-2.8862,0;-2.3906,.119,0;-1.0861,-2.133,0;-1.7284,.498,0;-.435,2.7538,0;-3.0342,1.2454,0;-1.7397,3.5031,0;2.105,3.2608,0;3.105,3.261,0;2.6049,3.7609,0;3.0322,-1.7544,0;2.1662,-1.752,0;

Duplicates CHEMBL110079

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110079.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110079.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110079.sdf

Formula	C₁₈H₁₄ClN₅O₂S
MW	399.85
InChIKey	RFXVJBBHDKYSQM-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.74
logP	4.1456
PSA	109.92
MR	111.783
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.68792
PM7_Total_Energy_ev	-4363.54726
PM7_Electronic_Energy_ev	-34474.26906
PM7_Dipole_Debye	7.55147
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.598
PM7_LUMO_Energy_ev	-1.844
PM7_COSMO_Area_square_ang	365.36
PM7_COSMO_Volue_cubic_ang	423.45
PM7_Electron_Affinity_ev	1.844
PM7_Ionization_Energy_ev	9.598
PM7_Energy_Gap_ev	7.754
PM7_Global_Hardness_ev	3.877
PM7_Global_Softness_ev	0.25793139025019346
PM7_Chemical_Potential_ev	-5.721
PM7_Electronigativity_ev	5.721
PM7_Back_Donation_Energy_ev	-0.96925
PM7_Electrophilicity_ev	4.221026695898891
OPENEYE_Name	(1~{S})-7-(4-chlorophenyl)-1-methyl-2,2-dioxo-6-phenyl-pyrazino[2,3-c][1,2,6]thiadiazin-4-amine
SMILES	c1ccc(cc1)c2c(nc3c(n2)C(=NS(=O)(=O)N3C)N)c4ccc(cc4)Cl
Canonical_SMILES	Clc1ccc(cc1)c1nc2c(nc1c1ccccc1)C(=NS(=O)(=O)N2C)N
InChI	1/C18H14ClN5O2S/c1-24-18-16(17(20)23-27(24,25)26)21-14(11-5-3-2-4-6-11)15(22-18)12-7-9-13(19)10-8-12/h2-10H,1H3,(H2,20,23)/f/h20H2
InChI_3D	1S/C18H14ClN5O2S/c1-24-18-16(17(20)23-27(24,25)26)21-14(11-5-3-2-4-6-11)15(22-18)12-7-9-13(19)10-8-12/h2-10H,1H3,(H2,20,23)
AuxInfo	1/1/N:18,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17,16,27,23,19,20,21,22,24,25,26/E:(3,4)(5,6)(7,8)(9,10)(25,26)/F:m/E:m/CRV:27.6/rA:41nCCCCCCCCCCCCCCCCCCNNNNNOOSClHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;s11d13;;s15;s15;;s13d15;s14d16;d17;s16s18;s17;;;s21s22d24d25;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s23;s23;/rC:-3.2539,-1.8849,0;-3.2582,-.8849,0;-2.3886,-2.3862,0;-2.3884,-.381,0;-1.5188,-1.8823,0;-1.7306,.998,0;-.8676,2.5031,0;-2.6026,1.498,0;-1.7396,3.0031,0;-1.5143,-.8772,0;-.8675,1.5031,0;-2.6116,2.5031,0;;0,1.0057,0;1.736,-.0012,0;1.7374,1.0057,0;2.6026,-.5032,0;2.605,3.2609,0;.868,-.4978,0;.868,1.5138,0;3.4761,-.0036,0;2.6052,1.5109,0;2.5998,-1.5032,0;3.8219,1.9422,0;4.4619,.8278,0;3.4774,1.0034,0;-3.4791,3.0005,0;-3.6865,-2.1355,0;-3.692,-.6361,0;-2.3886,-2.8862,0;-2.3906,.119,0;-1.0861,-2.133,0;-1.7284,.498,0;-.435,2.7538,0;-3.0342,1.2454,0;-1.7397,3.5031,0;2.105,3.2608,0;3.105,3.261,0;2.6049,3.7609,0;3.0322,-1.7544,0;2.1662,-1.752,0;
Duplicates	CHEMBL110079
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110079.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110079.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110079.sdf