CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109048 (9694)

Formula C₁₀H₁₃N₅S

MW 235.31

InChIKey KZKVESZZDLNJJG-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.5

logP 1.7941

PSA 80.93

MR 65.7887

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 102.71414

PM7_Total_Energy_ev -2509.55081

PM7_Electronic_Energy_ev -15761.10493

PM7_Dipole_Debye 2.50085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.792

PM7_LUMO_Energy_ev -0.459

PM7_COSMO_Area_square_ang 265.37

PM7_COSMO_Volue_cubic_ang 277.53

PM7_Electron_Affinity_ev 0.459

PM7_Ionization_Energy_ev 8.792

PM7_Energy_Gap_ev 8.333

PM7_Global_Hardness_ev 4.1665

PM7_Global_Softness_ev 0.24000960038401536

PM7_Chemical_Potential_ev -4.6255

PM7_Electronigativity_ev 4.6255

PM7_Back_Donation_Energy_ev -1.041625

PM7_Electrophilicity_ev 2.567532731309252

OPENEYE_Name ~{N}-cyclopropyl-9-(methylsulfanylmethyl)purin-6-amine

SMILES c1nc2c(c(n1)NC3CC3)ncn2CSC

Canonical_SMILES CSCn1cnc2c1ncnc2NC1CC1

InChI 1/C10H13N5S/c1-16-6-15-5-13-8-9(14-7-2-3-7)11-4-12-10(8)15/h4-5,7H,2-3,6H2,1H3,(H,11,12,14)/f/h14H

InChI_3D 1S/C10H13N5S/c1-16-6-15-5-13-8-9(14-7-2-3-7)11-4-12-10(8)15/h4-5,7H,2-3,6H2,1H3,(H,11,12,14)

AuxInfo 1/1/N:9,6,7,1,2,10,8,3,5,4,12,11,13,15,14,16/E:(2,3)/F:m/E:m/rA:29nCCCCCCCCCCNNNNNSHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6s7;;;d1s4;s1d5;d2s3;s2s4s10;s5s8;s9s10;s1;s2;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s15;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.524,2.4417,0;-1.5089,2.2684,0;-.866,1.5,0;2.7527,-4.6795,0;2.1348,-2.7774,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;2.4437,-3.7284,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-.524,2.9417,0;-.0316,2.3551,0;-1.9422,2.0189,0;-1.6796,2.7384,0;-1.1877,1.1172,0;3.2282,-4.525,0;2.2772,-4.834,0;2.9072,-5.1551,0;2.6103,-2.6229,0;1.6592,-2.9319,0;.433,1.25,0;

Duplicates CHEMBL109048

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109048.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109048.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109048.sdf

Formula	C₁₀H₁₃N₅S
MW	235.31
InChIKey	KZKVESZZDLNJJG-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.5
logP	1.7941
PSA	80.93
MR	65.7887
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	102.71414
PM7_Total_Energy_ev	-2509.55081
PM7_Electronic_Energy_ev	-15761.10493
PM7_Dipole_Debye	2.50085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.792
PM7_LUMO_Energy_ev	-0.459
PM7_COSMO_Area_square_ang	265.37
PM7_COSMO_Volue_cubic_ang	277.53
PM7_Electron_Affinity_ev	0.459
PM7_Ionization_Energy_ev	8.792
PM7_Energy_Gap_ev	8.333
PM7_Global_Hardness_ev	4.1665
PM7_Global_Softness_ev	0.24000960038401536
PM7_Chemical_Potential_ev	-4.6255
PM7_Electronigativity_ev	4.6255
PM7_Back_Donation_Energy_ev	-1.041625
PM7_Electrophilicity_ev	2.567532731309252
OPENEYE_Name	~{N}-cyclopropyl-9-(methylsulfanylmethyl)purin-6-amine
SMILES	c1nc2c(c(n1)NC3CC3)ncn2CSC
Canonical_SMILES	CSCn1cnc2c1ncnc2NC1CC1
InChI	1/C10H13N5S/c1-16-6-15-5-13-8-9(14-7-2-3-7)11-4-12-10(8)15/h4-5,7H,2-3,6H2,1H3,(H,11,12,14)/f/h14H
InChI_3D	1S/C10H13N5S/c1-16-6-15-5-13-8-9(14-7-2-3-7)11-4-12-10(8)15/h4-5,7H,2-3,6H2,1H3,(H,11,12,14)
AuxInfo	1/1/N:9,6,7,1,2,10,8,3,5,4,12,11,13,15,14,16/E:(2,3)/F:m/E:m/rA:29nCCCCCCCCCCNNNNNSHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6s7;;;d1s4;s1d5;d2s3;s2s4s10;s5s8;s9s10;s1;s2;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s15;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.524,2.4417,0;-1.5089,2.2684,0;-.866,1.5,0;2.7527,-4.6795,0;2.1348,-2.7774,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;2.4437,-3.7284,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-.524,2.9417,0;-.0316,2.3551,0;-1.9422,2.0189,0;-1.6796,2.7384,0;-1.1877,1.1172,0;3.2282,-4.525,0;2.2772,-4.834,0;2.9072,-5.1551,0;2.6103,-2.6229,0;1.6592,-2.9319,0;.433,1.25,0;
Duplicates	CHEMBL109048
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109048.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109048.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109048.sdf