CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110648_p0_t0 (11516)

Formula C₆H₇N₅S

MW 181.21

InChIKey SSWZPIPQEAWSRW-GVINCRARNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 3

Unbranched_Chain 3

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 2.52

logP 0.7553

PSA 115.32

MR 49.8114

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 119.58328

PM7_Total_Energy_ev -1936.55615

PM7_Electronic_Energy_ev -9559.60678

PM7_Dipole_Debye 4.95018

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.063

PM7_LUMO_Energy_ev -1.036

PM7_COSMO_Area_square_ang 208.87

PM7_COSMO_Volue_cubic_ang 206.15

PM7_Electron_Affinity_ev 1.036

PM7_Ionization_Energy_ev 9.063

PM7_Energy_Gap_ev 8.027

PM7_Global_Hardness_ev 4.0135

PM7_Global_Softness_ev 0.24915908807773762

PM7_Chemical_Potential_ev -5.0495

PM7_Electronigativity_ev 5.0495

PM7_Back_Donation_Energy_ev -1.003375

PM7_Electrophilicity_ev 3.1764607262987417

OPENEYE_Name 3-[(~{E})-pyridazin-3-ylmethyleneamino]isothiourea

SMILES c1cc(nnc1)C=NN=C(N)S

Canonical_SMILES N/C(=N/N=C/c1cccnn1)/S

InChI 1/C6H7N5S/c7-6(12)11-9-4-5-2-1-3-8-10-5/h1-4H,(H3,7,11,12)/f/h12H,7H2

InChI_3D 1S/C6H7N5S/c7-6(12)11-9-4-5-2-1-3-8-10-5/h1-4H,(H3,7,11,12)/b9-4+

AuxInfo 1/1/N:1,2,3,5,4,6,11,7,9,8,10,12/F:m/rA:19nCCCCCCNNNNNSHHHHHHH/rB:d1;s1;s2;s4;;d3;d4s7;w5;w6s9;s6;s6;s1;s2;s3;s5;s11;s11;s12;/rC:;.8674,-.4976,0;0,1.0051,0;1.7348,0,0;2.6001,-.5012,0;3.4627,-3.0024,0;.8674,1.5126,0;1.7348,1.0051,0;2.5988,-1.5012,0;3.4641,-2.0024,0;2.596,-3.5012,0;4.328,-3.5036,0;-.4327,-.2506,0;.8674,-.9976,0;-.4337,1.2538,0;3.0335,-.2518,0;2.5953,-4.0012,0;2.1633,-3.2506,0;4.3273,-4.0036,0;

Duplicates CHEMBL110648_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110648_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110648_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110648_p0_t0.sdf

Formula	C₆H₇N₅S
MW	181.21
InChIKey	SSWZPIPQEAWSRW-GVINCRARNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	3
Unbranched_Chain	3
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	2.52
logP	0.7553
PSA	115.32
MR	49.8114
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	119.58328
PM7_Total_Energy_ev	-1936.55615
PM7_Electronic_Energy_ev	-9559.60678
PM7_Dipole_Debye	4.95018
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.063
PM7_LUMO_Energy_ev	-1.036
PM7_COSMO_Area_square_ang	208.87
PM7_COSMO_Volue_cubic_ang	206.15
PM7_Electron_Affinity_ev	1.036
PM7_Ionization_Energy_ev	9.063
PM7_Energy_Gap_ev	8.027
PM7_Global_Hardness_ev	4.0135
PM7_Global_Softness_ev	0.24915908807773762
PM7_Chemical_Potential_ev	-5.0495
PM7_Electronigativity_ev	5.0495
PM7_Back_Donation_Energy_ev	-1.003375
PM7_Electrophilicity_ev	3.1764607262987417
OPENEYE_Name	3-[(~{E})-pyridazin-3-ylmethyleneamino]isothiourea
SMILES	c1cc(nnc1)C=NN=C(N)S
Canonical_SMILES	N/C(=N/N=C/c1cccnn1)/S
InChI	1/C6H7N5S/c7-6(12)11-9-4-5-2-1-3-8-10-5/h1-4H,(H3,7,11,12)/f/h12H,7H2
InChI_3D	1S/C6H7N5S/c7-6(12)11-9-4-5-2-1-3-8-10-5/h1-4H,(H3,7,11,12)/b9-4+
AuxInfo	1/1/N:1,2,3,5,4,6,11,7,9,8,10,12/F:m/rA:19nCCCCCCNNNNNSHHHHHHH/rB:d1;s1;s2;s4;;d3;d4s7;w5;w6s9;s6;s6;s1;s2;s3;s5;s11;s11;s12;/rC:;.8674,-.4976,0;0,1.0051,0;1.7348,0,0;2.6001,-.5012,0;3.4627,-3.0024,0;.8674,1.5126,0;1.7348,1.0051,0;2.5988,-1.5012,0;3.4641,-2.0024,0;2.596,-3.5012,0;4.328,-3.5036,0;-.4327,-.2506,0;.8674,-.9976,0;-.4337,1.2538,0;3.0335,-.2518,0;2.5953,-4.0012,0;2.1633,-3.2506,0;4.3273,-4.0036,0;
Duplicates	CHEMBL110648_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110648_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110648_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110648_p0_t0.sdf