CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194558 (2537174)

Formula C₁₁H₁₅N₅S

MW 249.33

InChIKey MNGRAPYYTJTLKV-VPQZEOPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.21

logP 1.9264

PSA 91.79

MR 70.1414

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.83411

PM7_Total_Energy_ev -2660.7219

PM7_Electronic_Energy_ev -17141.20498

PM7_Dipole_Debye 3.58277

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.627

PM7_LUMO_Energy_ev -0.213

PM7_COSMO_Area_square_ang 277.06

PM7_COSMO_Volue_cubic_ang 300.93

PM7_Electron_Affinity_ev 0.213

PM7_Ionization_Energy_ev 8.627

PM7_Energy_Gap_ev 8.414

PM7_Global_Hardness_ev 4.207

PM7_Global_Softness_ev 0.2376990729736154

PM7_Chemical_Potential_ev -4.42

PM7_Electronigativity_ev 4.42

PM7_Back_Donation_Energy_ev -1.05175

PM7_Electrophilicity_ev 2.32189208462087

OPENEYE_Name ~{N}-[2-[(5-methyl-1~{H}-imidazol-4-yl)methylsulfanyl]ethyl]pyrimidin-2-amine

SMILES c1cnc(nc1)NCCSCc2c([nH]cn2)C

Canonical_SMILES Cc1[nH]cnc1CSCCNc1ncccn1

InChI 1/C11H15N5S/c1-9-10(16-8-15-9)7-17-6-5-14-11-12-3-2-4-13-11/h2-4,8H,5-7H2,1H3,(H,15,16)(H,12,13,14)/f/h14-15H

InChI_3D 1S/C11H15N5S/c1-9-10(16-8-15-9)7-17-6-5-14-11-12-3-2-4-13-11/h2-4,8H,5-7H2,1H3,(H,15,16)(H,12,13,14)

AuxInfo 1/1/N:8,1,2,3,10,11,9,4,6,5,7,12,13,16,15,14,17/E:(3,4)(12,13)/F:m/E:m/rA:32nCCCCCCCCCCCNNNNNSHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;;s6;s5;;s10;s2d7;d3s7;d4s5;s4s6;s7s10;s9s11;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;/rC:;0,1.0051,0;.8674,-.4976,0;5.155,4.9945,0;3.6138,5.4997,0;4.205,6.3062,0;1.7348,1.0051,0;3.8971,7.2577,0;2.6138,5.5026,0;2.6052,2.5026,0;2.608,3.5026,0;.8674,1.5126,0;1.7348,0,0;4.2012,4.6886,0;5.1569,5.9989,0;2.6023,1.5026,0;2.6109,4.5026,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;5.5586,4.6994,0;3.4214,7.1037,0;4.3728,7.4116,0;3.7432,7.7334,0;2.1138,5.504,0;2.6153,6.0026,0;3.1052,2.5011,0;2.1052,2.504,0;2.108,3.504,0;3.108,3.5011,0;5.5614,6.2928,0;3.0346,1.2513,0;

Duplicates CHEMBL5194558

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194558.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194558.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194558.sdf

Formula	C₁₁H₁₅N₅S
MW	249.33
InChIKey	MNGRAPYYTJTLKV-VPQZEOPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.21
logP	1.9264
PSA	91.79
MR	70.1414
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.83411
PM7_Total_Energy_ev	-2660.7219
PM7_Electronic_Energy_ev	-17141.20498
PM7_Dipole_Debye	3.58277
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.627
PM7_LUMO_Energy_ev	-0.213
PM7_COSMO_Area_square_ang	277.06
PM7_COSMO_Volue_cubic_ang	300.93
PM7_Electron_Affinity_ev	0.213
PM7_Ionization_Energy_ev	8.627
PM7_Energy_Gap_ev	8.414
PM7_Global_Hardness_ev	4.207
PM7_Global_Softness_ev	0.2376990729736154
PM7_Chemical_Potential_ev	-4.42
PM7_Electronigativity_ev	4.42
PM7_Back_Donation_Energy_ev	-1.05175
PM7_Electrophilicity_ev	2.32189208462087
OPENEYE_Name	~{N}-[2-[(5-methyl-1~{H}-imidazol-4-yl)methylsulfanyl]ethyl]pyrimidin-2-amine
SMILES	c1cnc(nc1)NCCSCc2c([nH]cn2)C
Canonical_SMILES	Cc1[nH]cnc1CSCCNc1ncccn1
InChI	1/C11H15N5S/c1-9-10(16-8-15-9)7-17-6-5-14-11-12-3-2-4-13-11/h2-4,8H,5-7H2,1H3,(H,15,16)(H,12,13,14)/f/h14-15H
InChI_3D	1S/C11H15N5S/c1-9-10(16-8-15-9)7-17-6-5-14-11-12-3-2-4-13-11/h2-4,8H,5-7H2,1H3,(H,15,16)(H,12,13,14)
AuxInfo	1/1/N:8,1,2,3,10,11,9,4,6,5,7,12,13,16,15,14,17/E:(3,4)(12,13)/F:m/E:m/rA:32nCCCCCCCCCCCNNNNNSHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;;s6;s5;;s10;s2d7;d3s7;d4s5;s4s6;s7s10;s9s11;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;/rC:;0,1.0051,0;.8674,-.4976,0;5.155,4.9945,0;3.6138,5.4997,0;4.205,6.3062,0;1.7348,1.0051,0;3.8971,7.2577,0;2.6138,5.5026,0;2.6052,2.5026,0;2.608,3.5026,0;.8674,1.5126,0;1.7348,0,0;4.2012,4.6886,0;5.1569,5.9989,0;2.6023,1.5026,0;2.6109,4.5026,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;5.5586,4.6994,0;3.4214,7.1037,0;4.3728,7.4116,0;3.7432,7.7334,0;2.1138,5.504,0;2.6153,6.0026,0;3.1052,2.5011,0;2.1052,2.504,0;2.108,3.504,0;3.108,3.5011,0;5.5614,6.2928,0;3.0346,1.2513,0;
Duplicates	CHEMBL5194558
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194558.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194558.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194558.sdf