CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109810_p0_t0 (10570)

Formula C₈H₁₁N₅S

MW 209.27

InChIKey GZDDTZJZVSRGNW-KGCNKATMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.27

logP 1.0967

PSA 101.33

MR 59.5197

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.45198

PM7_Total_Energy_ev -2236.839

PM7_Electronic_Energy_ev -12703.43244

PM7_Dipole_Debye 4.33198

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.027

PM7_LUMO_Energy_ev -1.404

PM7_COSMO_Area_square_ang 242.54

PM7_COSMO_Volue_cubic_ang 247.93

PM7_Electron_Affinity_ev 1.404

PM7_Ionization_Energy_ev 9.027

PM7_Energy_Gap_ev 7.623

PM7_Global_Hardness_ev 3.8115

PM7_Global_Softness_ev 0.26236389872753507

PM7_Chemical_Potential_ev -5.2155

PM7_Electronigativity_ev 5.2155

PM7_Back_Donation_Energy_ev -0.952875

PM7_Electrophilicity_ev 3.5683379574970484

OPENEYE_Name 3-methyl-1-[(~{E})-1-pyrimidin-4-ylethylideneamino]isothiourea

SMILES c1cncnc1C(=NNC(=NC)S)C

Canonical_SMILES C/N=C(/N/N=C(/c1ccncn1)C)S

InChI 1/C8H11N5S/c1-6(12-13-8(14)9-2)7-3-4-10-5-11-7/h3-5H,1-2H3,(H2,9,13,14)/f/h13-14H

InChI_3D 1S/C8H11N5S/c1-6(12-13-8(14)9-2)7-3-4-10-5-11-7/h3-5H,1-2H3,(H2,9,13,14)/b12-6+

AuxInfo 1/1/N:7,8,1,2,3,5,4,6,12,9,10,11,13,14/F:m/rA:25nCCCCCCCCNNNNNSHHHHHHHHHHH/rB:d1;;s1;s4;;s5;;s2d3;s3d4;w5;w6s8;s6s11;s6;s1;s2;s3;s7;s7;s7;s8;s8;s8;s13;s14;/rC:;0,1.0051,0;1.7348,1.0051,0;.8674,-.4976,0;.8674,-1.4976,0;2.5994,-3.4976,0;.0014,-1.9976,0;3.4655,-1.9976,0;.8674,1.5126,0;1.7348,0,0;1.7334,-1.9976,0;3.4655,-2.9976,0;1.7334,-2.9976,0;2.5994,-4.4976,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1685,1.2538,0;-.2486,-1.5646,0;-.4316,-2.2476,0;.2514,-2.4306,0;2.9655,-1.9976,0;3.9655,-1.9976,0;3.4655,-1.4976,0;1.3004,-3.2476,0;3.0325,-4.7476,0;

Duplicates CHEMBL109810_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109810_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109810_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109810_p0_t0.sdf

Formula	C₈H₁₁N₅S
MW	209.27
InChIKey	GZDDTZJZVSRGNW-KGCNKATMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.27
logP	1.0967
PSA	101.33
MR	59.5197
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.45198
PM7_Total_Energy_ev	-2236.839
PM7_Electronic_Energy_ev	-12703.43244
PM7_Dipole_Debye	4.33198
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.027
PM7_LUMO_Energy_ev	-1.404
PM7_COSMO_Area_square_ang	242.54
PM7_COSMO_Volue_cubic_ang	247.93
PM7_Electron_Affinity_ev	1.404
PM7_Ionization_Energy_ev	9.027
PM7_Energy_Gap_ev	7.623
PM7_Global_Hardness_ev	3.8115
PM7_Global_Softness_ev	0.26236389872753507
PM7_Chemical_Potential_ev	-5.2155
PM7_Electronigativity_ev	5.2155
PM7_Back_Donation_Energy_ev	-0.952875
PM7_Electrophilicity_ev	3.5683379574970484
OPENEYE_Name	3-methyl-1-[(~{E})-1-pyrimidin-4-ylethylideneamino]isothiourea
SMILES	c1cncnc1C(=NNC(=NC)S)C
Canonical_SMILES	C/N=C(/N/N=C(/c1ccncn1)C)S
InChI	1/C8H11N5S/c1-6(12-13-8(14)9-2)7-3-4-10-5-11-7/h3-5H,1-2H3,(H2,9,13,14)/f/h13-14H
InChI_3D	1S/C8H11N5S/c1-6(12-13-8(14)9-2)7-3-4-10-5-11-7/h3-5H,1-2H3,(H2,9,13,14)/b12-6+
AuxInfo	1/1/N:7,8,1,2,3,5,4,6,12,9,10,11,13,14/F:m/rA:25nCCCCCCCCNNNNNSHHHHHHHHHHH/rB:d1;;s1;s4;;s5;;s2d3;s3d4;w5;w6s8;s6s11;s6;s1;s2;s3;s7;s7;s7;s8;s8;s8;s13;s14;/rC:;0,1.0051,0;1.7348,1.0051,0;.8674,-.4976,0;.8674,-1.4976,0;2.5994,-3.4976,0;.0014,-1.9976,0;3.4655,-1.9976,0;.8674,1.5126,0;1.7348,0,0;1.7334,-1.9976,0;3.4655,-2.9976,0;1.7334,-2.9976,0;2.5994,-4.4976,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1685,1.2538,0;-.2486,-1.5646,0;-.4316,-2.2476,0;.2514,-2.4306,0;2.9655,-1.9976,0;3.9655,-1.9976,0;3.4655,-1.4976,0;1.3004,-3.2476,0;3.0325,-4.7476,0;
Duplicates	CHEMBL109810_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109810_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109810_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109810_p0_t0.sdf