CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109552_p0_t0 (10268)

Formula C₁₀H₁₅N₅S

MW 237.32

InChIKey PUYUGOHGYLUNAC-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.29

logP 1.3564

PSA 92.54

MR 69.387

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.23565

PM7_Total_Energy_ev -2536.43907

PM7_Electronic_Energy_ev -15860.39536

PM7_Dipole_Debye 5.54669

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.483

PM7_LUMO_Energy_ev -0.812

PM7_COSMO_Area_square_ang 275.94

PM7_COSMO_Volue_cubic_ang 292.72

PM7_Electron_Affinity_ev 0.812

PM7_Ionization_Energy_ev 8.483

PM7_Energy_Gap_ev 7.671

PM7_Global_Hardness_ev 3.8355

PM7_Global_Softness_ev 0.2607222004953722

PM7_Chemical_Potential_ev -4.6475

PM7_Electronigativity_ev 4.6475

PM7_Back_Donation_Energy_ev -0.958875

PM7_Electrophilicity_ev 2.8157028092817105

OPENEYE_Name 1,1-dimethyl-3-[(~{E})-1-(6-methylpyridazin-3-yl)ethylideneamino]isothiourea

SMILES c1cc(nnc1C(=NN=C(N(C)C)S)C)C

Canonical_SMILES S/C(=NN=C(c1ccc(nn1)C)/C)/N(C)C

InChI 1/C10H15N5S/c1-7-5-6-9(13-11-7)8(2)12-14-10(16)15(3)4/h5-6H,1-4H3,(H,14,16)/f/h16H

InChI_3D 1S/C10H15N5S/c1-7-5-6-9(13-11-7)8(2)12-14-10(16)15(3)4/h5-6H,1-4H3,(H,14,16)/b12-8+

AuxInfo 1/1/N:7,8,9,10,2,1,4,5,3,6,12,13,11,14,15,16/E:(3,4)/F:m/E:m/rA:31nCCCCCCCCCCNNNNNSHHHHHHHHHHHHHHH/rB:d1;s1;s2;s3;;s4;s5;;;d3;d4s11;w5;w6s13;s6s9s10;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s16;/rC:;.8674,-.4976,0;0,1.0051,0;1.7348,0,0;-.8675,1.5026,0;-1.7407,4.0001,0;2.6001,-.5012,0;-1.732,1.0001,0;-3.4728,3.9951,0;-2.6111,5.4976,0;.8674,1.5126,0;1.7348,1.0051,0;-.8704,2.5026,0;-1.7378,3.0001,0;-2.6082,4.4976,0;-.8761,4.5026,0;-.4327,-.2506,0;.8674,-.9976,0;2.8507,-.0685,0;2.3495,-.9339,0;3.0328,-.7518,0;-1.9833,1.4324,0;-1.4808,.5678,0;-2.1643,.7488,0;-3.2215,3.5628,0;-3.724,4.4274,0;-3.905,3.7438,0;-3.1111,5.4961,0;-2.1111,5.499,0;-2.6125,5.9976,0;-.4424,4.2538,0;

Duplicates CHEMBL109552_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109552_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109552_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109552_p0_t0.sdf

Formula	C₁₀H₁₅N₅S
MW	237.32
InChIKey	PUYUGOHGYLUNAC-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.29
logP	1.3564
PSA	92.54
MR	69.387
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.23565
PM7_Total_Energy_ev	-2536.43907
PM7_Electronic_Energy_ev	-15860.39536
PM7_Dipole_Debye	5.54669
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.483
PM7_LUMO_Energy_ev	-0.812
PM7_COSMO_Area_square_ang	275.94
PM7_COSMO_Volue_cubic_ang	292.72
PM7_Electron_Affinity_ev	0.812
PM7_Ionization_Energy_ev	8.483
PM7_Energy_Gap_ev	7.671
PM7_Global_Hardness_ev	3.8355
PM7_Global_Softness_ev	0.2607222004953722
PM7_Chemical_Potential_ev	-4.6475
PM7_Electronigativity_ev	4.6475
PM7_Back_Donation_Energy_ev	-0.958875
PM7_Electrophilicity_ev	2.8157028092817105
OPENEYE_Name	1,1-dimethyl-3-[(~{E})-1-(6-methylpyridazin-3-yl)ethylideneamino]isothiourea
SMILES	c1cc(nnc1C(=NN=C(N(C)C)S)C)C
Canonical_SMILES	S/C(=NN=C(c1ccc(nn1)C)/C)/N(C)C
InChI	1/C10H15N5S/c1-7-5-6-9(13-11-7)8(2)12-14-10(16)15(3)4/h5-6H,1-4H3,(H,14,16)/f/h16H
InChI_3D	1S/C10H15N5S/c1-7-5-6-9(13-11-7)8(2)12-14-10(16)15(3)4/h5-6H,1-4H3,(H,14,16)/b12-8+
AuxInfo	1/1/N:7,8,9,10,2,1,4,5,3,6,12,13,11,14,15,16/E:(3,4)/F:m/E:m/rA:31nCCCCCCCCCCNNNNNSHHHHHHHHHHHHHHH/rB:d1;s1;s2;s3;;s4;s5;;;d3;d4s11;w5;w6s13;s6s9s10;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s16;/rC:;.8674,-.4976,0;0,1.0051,0;1.7348,0,0;-.8675,1.5026,0;-1.7407,4.0001,0;2.6001,-.5012,0;-1.732,1.0001,0;-3.4728,3.9951,0;-2.6111,5.4976,0;.8674,1.5126,0;1.7348,1.0051,0;-.8704,2.5026,0;-1.7378,3.0001,0;-2.6082,4.4976,0;-.8761,4.5026,0;-.4327,-.2506,0;.8674,-.9976,0;2.8507,-.0685,0;2.3495,-.9339,0;3.0328,-.7518,0;-1.9833,1.4324,0;-1.4808,.5678,0;-2.1643,.7488,0;-3.2215,3.5628,0;-3.724,4.4274,0;-3.905,3.7438,0;-3.1111,5.4961,0;-2.1111,5.499,0;-2.6125,5.9976,0;-.4424,4.2538,0;
Duplicates	CHEMBL109552_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109552_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109552_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109552_p0_t0.sdf