CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109879_t0 (10650)

Formula C₁₈H₁₄N₆O₄S

MW 410.41

InChIKey BEHCMIAPGDFVIO-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.43

logP 3.815

PSA 159.58

MR 114.015

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.90247

PM7_Total_Energy_ev -4870.37173

PM7_Electronic_Energy_ev -38541.35779

PM7_Dipole_Debye 6.84814

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.836

PM7_LUMO_Energy_ev -2.202

PM7_COSMO_Area_square_ang 374.7

PM7_COSMO_Volue_cubic_ang 432.26

PM7_Electron_Affinity_ev 2.202

PM7_Ionization_Energy_ev 9.836

PM7_Energy_Gap_ev 7.634

PM7_Global_Hardness_ev 3.817

PM7_Global_Softness_ev 0.26198585276395076

PM7_Chemical_Potential_ev -6.019

PM7_Electronigativity_ev 6.019

PM7_Back_Donation_Energy_ev -0.95425

PM7_Electrophilicity_ev 4.745659025412627

OPENEYE_Name (1~{S})-1-methyl-7-(4-nitrophenyl)-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)[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1ccc(cc1)c1nc2c(nc1c1ccccc1)C(=NS(=O)(=O)N2C)N

InChI 1/C18H14N6O4S/c1-23-18-16(17(19)22-29(23,27)28)20-14(11-5-3-2-4-6-11)15(21-18)12-7-9-13(10-8-12)24(25)26/h2-10H,1H3,(H2,19,22)/f/h19H2

InChI_3D 1S/C18H15N6O4S/c1-23-18-16(17(19)22-29(23,27)28)20-14(11-5-3-2-4-6-11)15(21-18)12-7-9-13(10-8-12)24(25)26/h2-10H,1H3,(H2,19,22)(H,25,26)

AuxInfo 1/1/N:18,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17,16,23,19,20,21,22,24,25,26,27,28,29/E:(3,4)(5,6)(7,8)(9,10)(25,26)(27,28)/F:m/E:m/CRV:24.5,29.6/rA:43nCCCCCCCCCCCCCCCCCCNNNNNN+O-OOOSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;s11d13;;s15;s15;;s13d15;s14d16;d17;s16s18;s17;s12;s24;d24;;;s21s22d27d28;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;-3.4791,3.0005,0;-4.3436,2.4979,0;-3.4821,4.0005,0;3.8219,1.9422,0;4.4619,.8278,0;3.4774,1.0034,0;-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 CHEMBL109879_t0;CHEMBL109879_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109879_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109879_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109879_t0.sdf

Formula	C₁₈H₁₄N₆O₄S
MW	410.41
InChIKey	BEHCMIAPGDFVIO-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.43
logP	3.815
PSA	159.58
MR	114.015
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.90247
PM7_Total_Energy_ev	-4870.37173
PM7_Electronic_Energy_ev	-38541.35779
PM7_Dipole_Debye	6.84814
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.836
PM7_LUMO_Energy_ev	-2.202
PM7_COSMO_Area_square_ang	374.7
PM7_COSMO_Volue_cubic_ang	432.26
PM7_Electron_Affinity_ev	2.202
PM7_Ionization_Energy_ev	9.836
PM7_Energy_Gap_ev	7.634
PM7_Global_Hardness_ev	3.817
PM7_Global_Softness_ev	0.26198585276395076
PM7_Chemical_Potential_ev	-6.019
PM7_Electronigativity_ev	6.019
PM7_Back_Donation_Energy_ev	-0.95425
PM7_Electrophilicity_ev	4.745659025412627
OPENEYE_Name	(1~{S})-1-methyl-7-(4-nitrophenyl)-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)[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ccc(cc1)c1nc2c(nc1c1ccccc1)C(=NS(=O)(=O)N2C)N
InChI	1/C18H14N6O4S/c1-23-18-16(17(19)22-29(23,27)28)20-14(11-5-3-2-4-6-11)15(21-18)12-7-9-13(10-8-12)24(25)26/h2-10H,1H3,(H2,19,22)/f/h19H2
InChI_3D	1S/C18H15N6O4S/c1-23-18-16(17(19)22-29(23,27)28)20-14(11-5-3-2-4-6-11)15(21-18)12-7-9-13(10-8-12)24(25)26/h2-10H,1H3,(H2,19,22)(H,25,26)
AuxInfo	1/1/N:18,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17,16,23,19,20,21,22,24,25,26,27,28,29/E:(3,4)(5,6)(7,8)(9,10)(25,26)(27,28)/F:m/E:m/CRV:24.5,29.6/rA:43nCCCCCCCCCCCCCCCCCCNNNNNN+O-OOOSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;s11d13;;s15;s15;;s13d15;s14d16;d17;s16s18;s17;s12;s24;d24;;;s21s22d27d28;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;-3.4791,3.0005,0;-4.3436,2.4979,0;-3.4821,4.0005,0;3.8219,1.9422,0;4.4619,.8278,0;3.4774,1.0034,0;-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	CHEMBL109879_t0;CHEMBL109879_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109879_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109879_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109879_t0.sdf