CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188653 (102962)

Formula C₁₉H₂₁N₅S

MW 351.47

InChIKey FFJTXDGAXOSYBK-HPHMPNDVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 4.4795

PSA 94.92

MR 103.842

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 120.45217

PM7_Total_Energy_ev -3723.54495

PM7_Electronic_Energy_ev -30513.9053

PM7_Dipole_Debye 3.3615

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.453

PM7_LUMO_Energy_ev -0.486

PM7_COSMO_Area_square_ang 374.22

PM7_COSMO_Volue_cubic_ang 432.85

PM7_Electron_Affinity_ev 0.486

PM7_Ionization_Energy_ev 8.453

PM7_Energy_Gap_ev 7.967

PM7_Global_Hardness_ev 3.9835

PM7_Global_Softness_ev 0.251035521526296

PM7_Chemical_Potential_ev -4.4695

PM7_Electronigativity_ev 4.4695

PM7_Back_Donation_Energy_ev -0.995875

PM7_Electrophilicity_ev 2.5073967930212127

OPENEYE_Name 9-pent-4-ynyl-8-(2,4,6-trimethylphenyl)sulfanyl-purin-6-amine

SMILES C#CCCCn1c2c(c(ncn2)N)nc1Sc3c(cc(cc3C)C)C

Canonical_SMILES C#CCCCn1c(Sc2c(C)cc(cc2C)C)nc2c1ncnc2N

InChI 1/C19H21N5S/c1-5-6-7-8-24-18-15(17(20)21-11-22-18)23-19(24)25-16-13(3)9-12(2)10-14(16)4/h1,9-11H,6-8H2,2-4H3,(H2,20,21,22)/f/h20H2

InChI_3D 1S/C19H21N5S/c1-5-6-7-8-24-18-15(17(20)21-11-22-18)23-19(24)25-16-13(3)9-12(2)10-14(16)4/h1,9-11H,6-8H2,2-4H3,(H2,20,21,22)

AuxInfo 1/1/N:1,14,15,16,2,17,18,19,3,4,5,6,7,8,9,10,12,11,13,24,21,20,22,23,25/E:(3,4)(9,10)(13,14)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNNNNNSHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d3s4;s3;d4;;d7s8;d9;s9;;s6;s7;s8;s2;s17;s18;d5s11;s5d12;s9d13;s11s13s19;s12;s10s13;s1;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s24;s24;/rC:3.3707,-6.5817,0;3.0617,-5.6306,0;5.8004,1.3807,0;4.2978,2.2481,0;-.868,-1.5137,0;5.2978,2.2453,0;5.2978,.5101,0;3.7952,1.3776,0;.868,-.5079,0;4.2927,.5042,0;.868,-1.515,0;;2.4178,-1.0115,0;5.7978,3.1113,0;5.8004,-.3544,0;2.7952,1.3804,0;2.7527,-4.6795,0;2.4437,-3.7284,0;2.1348,-2.7774,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;3.4178,-1.0114,0;3.5251,-7.0572,0;6.3004,1.3815,0;4.0484,2.6815,0;-1.3007,-1.7643,0;5.3647,3.3613,0;6.0477,3.5444,0;6.2308,2.8613,0;6.2327,-.1031,0;5.3682,-.6057,0;6.0517,-.7866,0;2.7967,1.8804,0;2.7938,.8805,0;2.2952,1.3819,0;2.2772,-4.834,0;3.2282,-4.525,0;1.9682,-3.8829,0;2.9193,-3.574,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-.433,1.25,0;.433,1.25,0;

Duplicates ChEBI188653

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188653.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188653.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188653.sdf

Formula	C₁₉H₂₁N₅S
MW	351.47
InChIKey	FFJTXDGAXOSYBK-HPHMPNDVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	4.4795
PSA	94.92
MR	103.842
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	120.45217
PM7_Total_Energy_ev	-3723.54495
PM7_Electronic_Energy_ev	-30513.9053
PM7_Dipole_Debye	3.3615
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.453
PM7_LUMO_Energy_ev	-0.486
PM7_COSMO_Area_square_ang	374.22
PM7_COSMO_Volue_cubic_ang	432.85
PM7_Electron_Affinity_ev	0.486
PM7_Ionization_Energy_ev	8.453
PM7_Energy_Gap_ev	7.967
PM7_Global_Hardness_ev	3.9835
PM7_Global_Softness_ev	0.251035521526296
PM7_Chemical_Potential_ev	-4.4695
PM7_Electronigativity_ev	4.4695
PM7_Back_Donation_Energy_ev	-0.995875
PM7_Electrophilicity_ev	2.5073967930212127
OPENEYE_Name	9-pent-4-ynyl-8-(2,4,6-trimethylphenyl)sulfanyl-purin-6-amine
SMILES	C#CCCCn1c2c(c(ncn2)N)nc1Sc3c(cc(cc3C)C)C
Canonical_SMILES	C#CCCCn1c(Sc2c(C)cc(cc2C)C)nc2c1ncnc2N
InChI	1/C19H21N5S/c1-5-6-7-8-24-18-15(17(20)21-11-22-18)23-19(24)25-16-13(3)9-12(2)10-14(16)4/h1,9-11H,6-8H2,2-4H3,(H2,20,21,22)/f/h20H2
InChI_3D	1S/C19H21N5S/c1-5-6-7-8-24-18-15(17(20)21-11-22-18)23-19(24)25-16-13(3)9-12(2)10-14(16)4/h1,9-11H,6-8H2,2-4H3,(H2,20,21,22)
AuxInfo	1/1/N:1,14,15,16,2,17,18,19,3,4,5,6,7,8,9,10,12,11,13,24,21,20,22,23,25/E:(3,4)(9,10)(13,14)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNNNNNSHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d3s4;s3;d4;;d7s8;d9;s9;;s6;s7;s8;s2;s17;s18;d5s11;s5d12;s9d13;s11s13s19;s12;s10s13;s1;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s24;s24;/rC:3.3707,-6.5817,0;3.0617,-5.6306,0;5.8004,1.3807,0;4.2978,2.2481,0;-.868,-1.5137,0;5.2978,2.2453,0;5.2978,.5101,0;3.7952,1.3776,0;.868,-.5079,0;4.2927,.5042,0;.868,-1.515,0;;2.4178,-1.0115,0;5.7978,3.1113,0;5.8004,-.3544,0;2.7952,1.3804,0;2.7527,-4.6795,0;2.4437,-3.7284,0;2.1348,-2.7774,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;3.4178,-1.0114,0;3.5251,-7.0572,0;6.3004,1.3815,0;4.0484,2.6815,0;-1.3007,-1.7643,0;5.3647,3.3613,0;6.0477,3.5444,0;6.2308,2.8613,0;6.2327,-.1031,0;5.3682,-.6057,0;6.0517,-.7866,0;2.7967,1.8804,0;2.7938,.8805,0;2.2952,1.3819,0;2.2772,-4.834,0;3.2282,-4.525,0;1.9682,-3.8829,0;2.9193,-3.574,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-.433,1.25,0;.433,1.25,0;
Duplicates	ChEBI188653
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188653.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188653.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188653.sdf