CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109319_t0 (10000)

Formula C₁₂H₁₀N₆O₄S

MW 334.31

InChIKey NZLNPHKFQWKAPL-DLGLGFIGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 1

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 -0.37

logP 2.148

PSA 159.58

MR 88.5789

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.68519

PM7_Total_Energy_ev -4079.67789

PM7_Electronic_Energy_ev -27832.57642

PM7_Dipole_Debye 9.89167

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.081

PM7_LUMO_Energy_ev -2.24

PM7_COSMO_Area_square_ang 305.16

PM7_COSMO_Volue_cubic_ang 338.06

PM7_Electron_Affinity_ev 2.24

PM7_Ionization_Energy_ev 10.081

PM7_Energy_Gap_ev 7.841

PM7_Global_Hardness_ev 3.9205

PM7_Global_Softness_ev 0.255069506440505

PM7_Chemical_Potential_ev -6.1605

PM7_Electronigativity_ev 6.1605

PM7_Back_Donation_Energy_ev -0.980125

PM7_Electrophilicity_ev 4.840168377757939

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

SMILES c1cc(cc(c1)[N+](=O)[O-])c2cnc3c(n2)N(S(=O)(=O)N=C3N)C

Canonical_SMILES O[N](=O)c1cccc(c1)c1cnc2c(n1)N(C)S(=O)(=O)N=C2N

InChI 1/C12H10N6O4S/c1-17-12-10(11(13)16-23(17,21)22)14-6-9(15-12)7-3-2-4-8(5-7)18(19)20/h2-6H,1H3,(H2,13,16)/f/h13H2

InChI_3D 1S/C12H11N6O4S/c1-17-12-10(11(13)16-23(17,21)22)14-6-9(15-12)7-3-2-4-8(5-7)18(19)20/h2-6H,1H3,(H2,13,16)(H,19,20)

AuxInfo 1/1/N:12,1,2,3,4,5,6,7,8,9,11,10,17,13,14,15,16,18,19,20,21,22,23/E:(19,20)(21,22)/F:m/E:m/CRV:18.5,23.6/rA:33nCCCCCCCCCCCCNNNNNN+O-OOOSHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5s6;;s9;s9;;s5d9;s8d10;d11;s10s12;s11;s7;s18;d18;;;s15s16d21d22;s1;s2;s3;s4;s5;s12;s12;s12;s17;s17;/rC:-2.6025,1.4954,0;-1.7328,1.0017,0;-2.607,2.5006,0;-.872,2.5083,0;;-.8675,1.5031,0;-1.7417,3.0121,0;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;-1.7462,4.0121,0;-2.6144,4.5083,0;-.8824,4.516,0;3.8219,1.9422,0;4.4619,.8278,0;3.4774,1.0034,0;-3.034,1.2428,0;-1.7306,.5018,0;-3.0418,2.7474,0;-.4394,2.7589,0;-.4327,-.2506,0;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 CHEMBL109319_t0;CHEMBL109319_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109319_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109319_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109319_t0.sdf

Formula	C₁₂H₁₀N₆O₄S
MW	334.31
InChIKey	NZLNPHKFQWKAPL-DLGLGFIGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	1
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	-0.37
logP	2.148
PSA	159.58
MR	88.5789
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.68519
PM7_Total_Energy_ev	-4079.67789
PM7_Electronic_Energy_ev	-27832.57642
PM7_Dipole_Debye	9.89167
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.081
PM7_LUMO_Energy_ev	-2.24
PM7_COSMO_Area_square_ang	305.16
PM7_COSMO_Volue_cubic_ang	338.06
PM7_Electron_Affinity_ev	2.24
PM7_Ionization_Energy_ev	10.081
PM7_Energy_Gap_ev	7.841
PM7_Global_Hardness_ev	3.9205
PM7_Global_Softness_ev	0.255069506440505
PM7_Chemical_Potential_ev	-6.1605
PM7_Electronigativity_ev	6.1605
PM7_Back_Donation_Energy_ev	-0.980125
PM7_Electrophilicity_ev	4.840168377757939
OPENEYE_Name	(1~{R})-1-methyl-7-(3-nitrophenyl)-2,2-dioxo-pyrazino[2,3-c][1,2,6]thiadiazin-4-amine
SMILES	c1cc(cc(c1)[N+](=O)[O-])c2cnc3c(n2)N(S(=O)(=O)N=C3N)C
Canonical_SMILES	O[N](=O)c1cccc(c1)c1cnc2c(n1)N(C)S(=O)(=O)N=C2N
InChI	1/C12H10N6O4S/c1-17-12-10(11(13)16-23(17,21)22)14-6-9(15-12)7-3-2-4-8(5-7)18(19)20/h2-6H,1H3,(H2,13,16)/f/h13H2
InChI_3D	1S/C12H11N6O4S/c1-17-12-10(11(13)16-23(17,21)22)14-6-9(15-12)7-3-2-4-8(5-7)18(19)20/h2-6H,1H3,(H2,13,16)(H,19,20)
AuxInfo	1/1/N:12,1,2,3,4,5,6,7,8,9,11,10,17,13,14,15,16,18,19,20,21,22,23/E:(19,20)(21,22)/F:m/E:m/CRV:18.5,23.6/rA:33nCCCCCCCCCCCCNNNNNN+O-OOOSHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5s6;;s9;s9;;s5d9;s8d10;d11;s10s12;s11;s7;s18;d18;;;s15s16d21d22;s1;s2;s3;s4;s5;s12;s12;s12;s17;s17;/rC:-2.6025,1.4954,0;-1.7328,1.0017,0;-2.607,2.5006,0;-.872,2.5083,0;;-.8675,1.5031,0;-1.7417,3.0121,0;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;-1.7462,4.0121,0;-2.6144,4.5083,0;-.8824,4.516,0;3.8219,1.9422,0;4.4619,.8278,0;3.4774,1.0034,0;-3.034,1.2428,0;-1.7306,.5018,0;-3.0418,2.7474,0;-.4394,2.7589,0;-.4327,-.2506,0;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	CHEMBL109319_t0;CHEMBL109319_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109319_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109319_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109319_t0.sdf