CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101908_t0 (2052)

Formula C₁₆H₁₄N₆S

MW 322.39

InChIKey YFFHNJSASTWAQX-OTTGDUKINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 4.1252

PSA 131.8

MR 94.2065

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 115.18222

PM7_Total_Energy_ev -3447.41459

PM7_Electronic_Energy_ev -24083.82989

PM7_Dipole_Debye 2.40318

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.546

PM7_LUMO_Energy_ev -1.114

PM7_COSMO_Area_square_ang 334.71

PM7_COSMO_Volue_cubic_ang 356.14

PM7_Electron_Affinity_ev 1.114

PM7_Ionization_Energy_ev 8.546

PM7_Energy_Gap_ev 7.432

PM7_Global_Hardness_ev 3.716

PM7_Global_Softness_ev 0.2691065662002153

PM7_Chemical_Potential_ev -4.83

PM7_Electronigativity_ev 4.83

PM7_Back_Donation_Energy_ev -0.929

PM7_Electrophilicity_ev 3.1389800861141013

OPENEYE_Name 8-(2-naphthylsulfanylmethyl)-9~{H}-purine-2,6-diamine

SMILES c1ccc2cc(ccc2c1)SCc3nc4c([nH]3)nc(nc4N)N

Canonical_SMILES Nc1nc(N)c2c(n1)[nH]c(n2)CSc1ccc2c(c1)cccc2

InChI 1/C16H14N6S/c17-14-13-15(22-16(18)21-14)20-12(19-13)8-23-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H5,17,18,19,20,21,22)/f/h20H,17-18H2

InChI_3D 1S/C16H14N6S/c17-14-13-15(22-16(18)21-14)20-12(19-13)8-23-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H5,17,18,19,20,21,22)

AuxInfo 1/1/N:1,2,3,4,5,6,7,16,8,9,11,14,10,13,12,15,21,22,17,20,19,18,23/F:m/rA:37nCCCCCCCCCCCCCCCCNNNNNNSHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;;s6d7;d10;s10;;;s14;s10d14;s12d15;d13s15;s12s14;s13;s15;s11s16;s1;s2;s3;s4;s5;s6;s7;s16;s16;s20;s21;s21;s22;s22;/rC:5.925,-5.3511,0;4.9193,-5.3509,0;6.423,-4.4833,0;4.4117,-4.4829,0;6.4245,-2.7474,0;5.9236,-1.8763,0;4.4132,-2.7496,0;5.9254,-3.614,0;4.9197,-3.6151,0;.868,-.5079,0;4.9179,-1.8774,0;.868,-1.515,0;;2.4178,-1.0115,0;-.868,-1.5137,0;3.4178,-1.0114,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;4.4178,-1.0114,0;6.1755,-5.7838,0;4.6705,-5.7846,0;6.923,-4.4836,0;3.9117,-4.4828,0;6.9245,-2.7476,0;6.1737,-1.4434,0;3.9132,-2.7508,0;3.4178,-.5114,0;3.4178,-1.5114,0;1.9803,-2.3018,0;-.433,1.25,0;.433,1.25,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;

Duplicates CHEMBL101908_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101908_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101908_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101908_t0.sdf

Formula	C₁₆H₁₄N₆S
MW	322.39
InChIKey	YFFHNJSASTWAQX-OTTGDUKINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	4.1252
PSA	131.8
MR	94.2065
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	115.18222
PM7_Total_Energy_ev	-3447.41459
PM7_Electronic_Energy_ev	-24083.82989
PM7_Dipole_Debye	2.40318
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.546
PM7_LUMO_Energy_ev	-1.114
PM7_COSMO_Area_square_ang	334.71
PM7_COSMO_Volue_cubic_ang	356.14
PM7_Electron_Affinity_ev	1.114
PM7_Ionization_Energy_ev	8.546
PM7_Energy_Gap_ev	7.432
PM7_Global_Hardness_ev	3.716
PM7_Global_Softness_ev	0.2691065662002153
PM7_Chemical_Potential_ev	-4.83
PM7_Electronigativity_ev	4.83
PM7_Back_Donation_Energy_ev	-0.929
PM7_Electrophilicity_ev	3.1389800861141013
OPENEYE_Name	8-(2-naphthylsulfanylmethyl)-9~{H}-purine-2,6-diamine
SMILES	c1ccc2cc(ccc2c1)SCc3nc4c([nH]3)nc(nc4N)N
Canonical_SMILES	Nc1nc(N)c2c(n1)[nH]c(n2)CSc1ccc2c(c1)cccc2
InChI	1/C16H14N6S/c17-14-13-15(22-16(18)21-14)20-12(19-13)8-23-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H5,17,18,19,20,21,22)/f/h20H,17-18H2
InChI_3D	1S/C16H14N6S/c17-14-13-15(22-16(18)21-14)20-12(19-13)8-23-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H5,17,18,19,20,21,22)
AuxInfo	1/1/N:1,2,3,4,5,6,7,16,8,9,11,14,10,13,12,15,21,22,17,20,19,18,23/F:m/rA:37nCCCCCCCCCCCCCCCCNNNNNNSHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;;s6d7;d10;s10;;;s14;s10d14;s12d15;d13s15;s12s14;s13;s15;s11s16;s1;s2;s3;s4;s5;s6;s7;s16;s16;s20;s21;s21;s22;s22;/rC:5.925,-5.3511,0;4.9193,-5.3509,0;6.423,-4.4833,0;4.4117,-4.4829,0;6.4245,-2.7474,0;5.9236,-1.8763,0;4.4132,-2.7496,0;5.9254,-3.614,0;4.9197,-3.6151,0;.868,-.5079,0;4.9179,-1.8774,0;.868,-1.515,0;;2.4178,-1.0115,0;-.868,-1.5137,0;3.4178,-1.0114,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;4.4178,-1.0114,0;6.1755,-5.7838,0;4.6705,-5.7846,0;6.923,-4.4836,0;3.9117,-4.4828,0;6.9245,-2.7476,0;6.1737,-1.4434,0;3.9132,-2.7508,0;3.4178,-.5114,0;3.4178,-1.5114,0;1.9803,-2.3018,0;-.433,1.25,0;.433,1.25,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;
Duplicates	CHEMBL101908_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101908_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101908_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101908_t0.sdf