CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109812_p0_t0 (10572)

Formula C₇H₉N₅S

MW 195.24

InChIKey CMEFHZLCZDOVTB-XMICIWIGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 1.1454

PSA 115.32

MR 54.6184

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.47165

PM7_Total_Energy_ev -2087.53214

PM7_Electronic_Energy_ev -11248.43268

PM7_Dipole_Debye 5.47524

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.007

PM7_LUMO_Energy_ev -1.08

PM7_COSMO_Area_square_ang 221.97

PM7_COSMO_Volue_cubic_ang 225.62

PM7_Electron_Affinity_ev 1.08

PM7_Ionization_Energy_ev 9.007

PM7_Energy_Gap_ev 7.927

PM7_Global_Hardness_ev 3.9635

PM7_Global_Softness_ev 0.25230225810521006

PM7_Chemical_Potential_ev -5.0435

PM7_Electronigativity_ev 5.0435

PM7_Back_Donation_Energy_ev -0.990875

PM7_Electrophilicity_ev 3.2088926769269586

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

SMILES c1cncnc1C(=NN=C(N)S)C

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

InChI 1/C7H9N5S/c1-5(11-12-7(8)13)6-2-3-9-4-10-6/h2-4H,1H3,(H3,8,12,13)/f/h13H,8H2

InChI_3D 1S/C7H9N5S/c1-5(11-12-7(8)13)6-2-3-9-4-10-6/h2-4H,1H3,(H3,8,12,13)/b11-5+

AuxInfo 1/1/N:7,1,2,3,5,4,6,12,8,9,10,11,13/F:m/rA:22nCCCCCCCNNNNNSHHHHHHHHH/rB:d1;;s1;s4;;s5;s2d3;s3d4;w5;w6s10;s6;s6;s1;s2;s3;s7;s7;s7;s12;s12;s13;/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;.8674,1.5126,0;1.7348,0,0;1.7334,-1.9976,0;1.7334,-2.9976,0;2.5994,-4.4976,0;3.4655,-2.9976,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1685,1.2538,0;-.2486,-1.5646,0;-.4316,-2.2476,0;.2514,-2.4306,0;2.1664,-4.7476,0;3.0325,-4.7476,0;3.4655,-2.4976,0;

Duplicates CHEMBL109812_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109812_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109812_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109812_p0_t0.sdf

Formula	C₇H₉N₅S
MW	195.24
InChIKey	CMEFHZLCZDOVTB-XMICIWIGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	1.1454
PSA	115.32
MR	54.6184
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.47165
PM7_Total_Energy_ev	-2087.53214
PM7_Electronic_Energy_ev	-11248.43268
PM7_Dipole_Debye	5.47524
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.007
PM7_LUMO_Energy_ev	-1.08
PM7_COSMO_Area_square_ang	221.97
PM7_COSMO_Volue_cubic_ang	225.62
PM7_Electron_Affinity_ev	1.08
PM7_Ionization_Energy_ev	9.007
PM7_Energy_Gap_ev	7.927
PM7_Global_Hardness_ev	3.9635
PM7_Global_Softness_ev	0.25230225810521006
PM7_Chemical_Potential_ev	-5.0435
PM7_Electronigativity_ev	5.0435
PM7_Back_Donation_Energy_ev	-0.990875
PM7_Electrophilicity_ev	3.2088926769269586
OPENEYE_Name	3-[(~{E})-1-pyrimidin-4-ylethylideneamino]isothiourea
SMILES	c1cncnc1C(=NN=C(N)S)C
Canonical_SMILES	N/C(=N/N=C(/c1ccncn1)C)/S
InChI	1/C7H9N5S/c1-5(11-12-7(8)13)6-2-3-9-4-10-6/h2-4H,1H3,(H3,8,12,13)/f/h13H,8H2
InChI_3D	1S/C7H9N5S/c1-5(11-12-7(8)13)6-2-3-9-4-10-6/h2-4H,1H3,(H3,8,12,13)/b11-5+
AuxInfo	1/1/N:7,1,2,3,5,4,6,12,8,9,10,11,13/F:m/rA:22nCCCCCCCNNNNNSHHHHHHHHH/rB:d1;;s1;s4;;s5;s2d3;s3d4;w5;w6s10;s6;s6;s1;s2;s3;s7;s7;s7;s12;s12;s13;/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;.8674,1.5126,0;1.7348,0,0;1.7334,-1.9976,0;1.7334,-2.9976,0;2.5994,-4.4976,0;3.4655,-2.9976,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1685,1.2538,0;-.2486,-1.5646,0;-.4316,-2.2476,0;.2514,-2.4306,0;2.1664,-4.7476,0;3.0325,-4.7476,0;3.4655,-2.4976,0;
Duplicates	CHEMBL109812_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109812_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109812_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109812_p0_t0.sdf