CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108006 (8570)

Formula C₁₂H₁₆N₄S

MW 248.35

InChIKey NZUZCIKDNIBNIL-AONCVQJMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.2

logP 3.6771

PSA 106.06

MR 73.2698

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.20872

PM7_Total_Energy_ev -2611.99666

PM7_Electronic_Energy_ev -18308.36315

PM7_Dipole_Debye 3.75288

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.077

PM7_LUMO_Energy_ev -0.168

PM7_COSMO_Area_square_ang 252.49

PM7_COSMO_Volue_cubic_ang 286.3

PM7_Electron_Affinity_ev 0.168

PM7_Ionization_Energy_ev 8.077

PM7_Energy_Gap_ev 7.909

PM7_Global_Hardness_ev 3.9545

PM7_Global_Softness_ev 0.252876469844481

PM7_Chemical_Potential_ev -4.1225

PM7_Electronigativity_ev 4.1225

PM7_Back_Donation_Energy_ev -0.988625

PM7_Electrophilicity_ev 2.1488185927424452

OPENEYE_Name 8-thia-4,6-diazatricyclo[7.6.0.0^{2,7}]pentadeca-1(9),2,4,6-tetraene-3,5-diamine

SMILES c12c3c(sc1nc(nc2N)N)CCCCCC3

Canonical_SMILES Nc1nc(N)c2c(n1)sc1c2CCCCCC1

InChI 1/C12H16N4S/c13-10-9-7-5-3-1-2-4-6-8(7)17-11(9)16-12(14)15-10/h1-6H2,(H4,13,14,15,16)/f/h13-14H2

InChI_3D 1S/C12H16N4S/c13-10-9-7-5-3-1-2-4-6-8(7)17-11(9)16-12(14)15-10/h1-6H2,(H4,13,14,15,16)

AuxInfo 1/1/N:11,12,9,10,7,8,2,3,1,4,5,6,15,16,13,14,17/F:m/rA:33nCCCCCCCCCCCCNNNNSHHHHHHHHHHHHHHHH/rB:s1;d2;d1;s1;;s2;s3;s7;s8;s9;s10s11;s4d6;d5s6;s4;s6;s3s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;/rC:;-.309,-.9511,0;.5,-1.5388,0;-.5,.866,0;1,0,0;1,1.7321,0;-1.2967,-1.1075,0;.6564,-2.5265,0;-1.8845,-1.9165,0;.0686,-3.3355,0;-1.7281,-2.9042,0;-.919,-3.492,0;0,1.732,0;1.5,.866,0;-1.5,.866,0;1.875,3.2476,0;1.309,-.9511,0;-1.7635,-.9283,0;-1.2444,-.6102,0;1.1132,-2.3232,0;.9711,-2.9151,0;-2.3413,-2.1199,0;-2.1992,-1.5279,0;.5354,-3.5147,0;.0164,-3.8328,0;-1.9072,-3.371,0;-2.2253,-2.8519,0;-.7157,-3.9488,0;-1.3076,-3.8066,0;-1.75,1.299,0;-1.75,.433,0;1.625,3.6806,0;2.375,3.2476,0;

Duplicates CHEMBL108006

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108006.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108006.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108006.sdf

Formula	C₁₂H₁₆N₄S
MW	248.35
InChIKey	NZUZCIKDNIBNIL-AONCVQJMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.2
logP	3.6771
PSA	106.06
MR	73.2698
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.20872
PM7_Total_Energy_ev	-2611.99666
PM7_Electronic_Energy_ev	-18308.36315
PM7_Dipole_Debye	3.75288
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.077
PM7_LUMO_Energy_ev	-0.168
PM7_COSMO_Area_square_ang	252.49
PM7_COSMO_Volue_cubic_ang	286.3
PM7_Electron_Affinity_ev	0.168
PM7_Ionization_Energy_ev	8.077
PM7_Energy_Gap_ev	7.909
PM7_Global_Hardness_ev	3.9545
PM7_Global_Softness_ev	0.252876469844481
PM7_Chemical_Potential_ev	-4.1225
PM7_Electronigativity_ev	4.1225
PM7_Back_Donation_Energy_ev	-0.988625
PM7_Electrophilicity_ev	2.1488185927424452
OPENEYE_Name	8-thia-4,6-diazatricyclo[7.6.0.0^{2,7}]pentadeca-1(9),2,4,6-tetraene-3,5-diamine
SMILES	c12c3c(sc1nc(nc2N)N)CCCCCC3
Canonical_SMILES	Nc1nc(N)c2c(n1)sc1c2CCCCCC1
InChI	1/C12H16N4S/c13-10-9-7-5-3-1-2-4-6-8(7)17-11(9)16-12(14)15-10/h1-6H2,(H4,13,14,15,16)/f/h13-14H2
InChI_3D	1S/C12H16N4S/c13-10-9-7-5-3-1-2-4-6-8(7)17-11(9)16-12(14)15-10/h1-6H2,(H4,13,14,15,16)
AuxInfo	1/1/N:11,12,9,10,7,8,2,3,1,4,5,6,15,16,13,14,17/F:m/rA:33nCCCCCCCCCCCCNNNNSHHHHHHHHHHHHHHHH/rB:s1;d2;d1;s1;;s2;s3;s7;s8;s9;s10s11;s4d6;d5s6;s4;s6;s3s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;/rC:;-.309,-.9511,0;.5,-1.5388,0;-.5,.866,0;1,0,0;1,1.7321,0;-1.2967,-1.1075,0;.6564,-2.5265,0;-1.8845,-1.9165,0;.0686,-3.3355,0;-1.7281,-2.9042,0;-.919,-3.492,0;0,1.732,0;1.5,.866,0;-1.5,.866,0;1.875,3.2476,0;1.309,-.9511,0;-1.7635,-.9283,0;-1.2444,-.6102,0;1.1132,-2.3232,0;.9711,-2.9151,0;-2.3413,-2.1199,0;-2.1992,-1.5279,0;.5354,-3.5147,0;.0164,-3.8328,0;-1.9072,-3.371,0;-2.2253,-2.8519,0;-.7157,-3.9488,0;-1.3076,-3.8066,0;-1.75,1.299,0;-1.75,.433,0;1.625,3.6806,0;2.375,3.2476,0;
Duplicates	CHEMBL108006
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108006.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108006.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108006.sdf