CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34465 (10975)

Formula C₁₀H₁₄N₄S

MW 222.31

InChIKey UDXMVJZRHSMPEJ-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.7

logP 2.6352

PSA 79.76

MR 62.6327

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.09745

PM7_Total_Energy_ev -2338.15455

PM7_Electronic_Energy_ev -14018.01573

PM7_Dipole_Debye 6.2313

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.014

PM7_LUMO_Energy_ev -1.156

PM7_COSMO_Area_square_ang 257.42

PM7_COSMO_Volue_cubic_ang 267.37

PM7_Electron_Affinity_ev 1.156

PM7_Ionization_Energy_ev 9.014

PM7_Energy_Gap_ev 7.858

PM7_Global_Hardness_ev 3.929

PM7_Global_Softness_ev 0.2545176889793841

PM7_Chemical_Potential_ev -5.085

PM7_Electronigativity_ev 5.085

PM7_Back_Donation_Energy_ev -0.98225

PM7_Electrophilicity_ev 3.290560575209977

OPENEYE_Name 6-pentylsulfanyl-7~{H}-purine

SMILES c1nc2c(c(n1)SCCCCC)[nH]cn2

Canonical_SMILES CCCCCSc1ncnc2c1[nH]cn2

InChI 1/C10H14N4S/c1-2-3-4-5-15-10-8-9(12-6-11-8)13-7-14-10/h6-7H,2-5H2,1H3,(H,11,12,13,14)/f/h11H

InChI_3D 1S/C10H14N4S/c1-2-3-4-5-15-10-8-9(12-6-11-8)13-7-14-10/h6-7H,2-5H2,1H3,(H,11,12,13,14)

AuxInfo 1/1/N:6,7,8,9,10,2,1,3,4,5,14,13,11,12,15/F:m/rA:29nCCCCCCCCCCNNNNSHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s7;s8;s9;d1s4;s1d5;d2s4;s2s3;s5s10;s1;s2;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-4.3301,3.5,0;-3.4641,3,0;-2.5981,2.5,0;-1.7321,2,0;-.866,1.5,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,1,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-4.5801,3.067,0;-4.0801,3.933,0;-4.7631,3.75,0;-3.2141,3.433,0;-3.7141,2.567,0;-2.3481,2.933,0;-2.8481,2.067,0;-1.4821,2.433,0;-1.9821,1.567,0;-.616,1.933,0;-1.116,1.067,0;1.9803,.2786,0;

Duplicates ChEBI34465

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34465.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34465.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34465.sdf

Formula	C₁₀H₁₄N₄S
MW	222.31
InChIKey	UDXMVJZRHSMPEJ-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.7
logP	2.6352
PSA	79.76
MR	62.6327
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.09745
PM7_Total_Energy_ev	-2338.15455
PM7_Electronic_Energy_ev	-14018.01573
PM7_Dipole_Debye	6.2313
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.014
PM7_LUMO_Energy_ev	-1.156
PM7_COSMO_Area_square_ang	257.42
PM7_COSMO_Volue_cubic_ang	267.37
PM7_Electron_Affinity_ev	1.156
PM7_Ionization_Energy_ev	9.014
PM7_Energy_Gap_ev	7.858
PM7_Global_Hardness_ev	3.929
PM7_Global_Softness_ev	0.2545176889793841
PM7_Chemical_Potential_ev	-5.085
PM7_Electronigativity_ev	5.085
PM7_Back_Donation_Energy_ev	-0.98225
PM7_Electrophilicity_ev	3.290560575209977
OPENEYE_Name	6-pentylsulfanyl-7~{H}-purine
SMILES	c1nc2c(c(n1)SCCCCC)[nH]cn2
Canonical_SMILES	CCCCCSc1ncnc2c1[nH]cn2
InChI	1/C10H14N4S/c1-2-3-4-5-15-10-8-9(12-6-11-8)13-7-14-10/h6-7H,2-5H2,1H3,(H,11,12,13,14)/f/h11H
InChI_3D	1S/C10H14N4S/c1-2-3-4-5-15-10-8-9(12-6-11-8)13-7-14-10/h6-7H,2-5H2,1H3,(H,11,12,13,14)
AuxInfo	1/1/N:6,7,8,9,10,2,1,3,4,5,14,13,11,12,15/F:m/rA:29nCCCCCCCCCCNNNNSHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s7;s8;s9;d1s4;s1d5;d2s4;s2s3;s5s10;s1;s2;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-4.3301,3.5,0;-3.4641,3,0;-2.5981,2.5,0;-1.7321,2,0;-.866,1.5,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,1,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-4.5801,3.067,0;-4.0801,3.933,0;-4.7631,3.75,0;-3.2141,3.433,0;-3.7141,2.567,0;-2.3481,2.933,0;-2.8481,2.067,0;-1.4821,2.433,0;-1.9821,1.567,0;-.616,1.933,0;-1.116,1.067,0;1.9803,.2786,0;
Duplicates	ChEBI34465
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34465.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34465.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34465.sdf