CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110469_p0_t0 (11315)

Formula C₈H₁₁N₅S

MW 209.27

InChIKey BKJJCXHXYHJEQE-JPLXFSRONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 25

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 2.95

logP 1.4538

PSA 115.32

MR 59.5844

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.72476

PM7_Total_Energy_ev -2237.04092

PM7_Electronic_Energy_ev -12658.18704

PM7_Dipole_Debye 5.24516

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.878

PM7_LUMO_Energy_ev -0.912

PM7_COSMO_Area_square_ang 241.55

PM7_COSMO_Volue_cubic_ang 246.23

PM7_Electron_Affinity_ev 0.912

PM7_Ionization_Energy_ev 8.878

PM7_Energy_Gap_ev 7.966

PM7_Global_Hardness_ev 3.983

PM7_Global_Softness_ev 0.25106703489831783

PM7_Chemical_Potential_ev -4.895

PM7_Electronigativity_ev 4.895

PM7_Back_Donation_Energy_ev -0.99575

PM7_Electrophilicity_ev 3.007911749937233

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

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

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

InChI 1/C8H11N5S/c1-5-3-4-7(12-10-5)6(2)11-13-8(9)14/h3-4H,1-2H3,(H3,9,13,14)/f/h14H,9H2

InChI_3D 1S/C8H11N5S/c1-5-3-4-7(12-10-5)6(2)11-13-8(9)14/h3-4H,1-2H3,(H3,9,13,14)/b11-6+

AuxInfo 1/1/N:7,8,2,1,4,5,3,6,13,10,11,9,12,14/F:m/rA:25nCCCCCCCCNNNNNSHHHHHHHHHHH/rB:d1;s1;s2;s3;;s4;s5;d3;d4s9;w5;w6s11;s6;s6;s1;s2;s7;s7;s7;s8;s8;s8;s13;s13;s14;/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;.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;-3.0405,4.2463,0;-2.6096,4.9976,0;-.4424,4.2538,0;

Duplicates CHEMBL110469_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110469_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110469_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110469_p0_t0.sdf

Formula	C₈H₁₁N₅S
MW	209.27
InChIKey	BKJJCXHXYHJEQE-JPLXFSRONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	25
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	2.95
logP	1.4538
PSA	115.32
MR	59.5844
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.72476
PM7_Total_Energy_ev	-2237.04092
PM7_Electronic_Energy_ev	-12658.18704
PM7_Dipole_Debye	5.24516
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.878
PM7_LUMO_Energy_ev	-0.912
PM7_COSMO_Area_square_ang	241.55
PM7_COSMO_Volue_cubic_ang	246.23
PM7_Electron_Affinity_ev	0.912
PM7_Ionization_Energy_ev	8.878
PM7_Energy_Gap_ev	7.966
PM7_Global_Hardness_ev	3.983
PM7_Global_Softness_ev	0.25106703489831783
PM7_Chemical_Potential_ev	-4.895
PM7_Electronigativity_ev	4.895
PM7_Back_Donation_Energy_ev	-0.99575
PM7_Electrophilicity_ev	3.007911749937233
OPENEYE_Name	3-[(~{E})-1-(6-methylpyridazin-3-yl)ethylideneamino]isothiourea
SMILES	c1cc(nnc1C(=NN=C(N)S)C)C
Canonical_SMILES	C/C(=NN=C(/S)N)/c1ccc(nn1)C
InChI	1/C8H11N5S/c1-5-3-4-7(12-10-5)6(2)11-13-8(9)14/h3-4H,1-2H3,(H3,9,13,14)/f/h14H,9H2
InChI_3D	1S/C8H11N5S/c1-5-3-4-7(12-10-5)6(2)11-13-8(9)14/h3-4H,1-2H3,(H3,9,13,14)/b11-6+
AuxInfo	1/1/N:7,8,2,1,4,5,3,6,13,10,11,9,12,14/F:m/rA:25nCCCCCCCCNNNNNSHHHHHHHHHHH/rB:d1;s1;s2;s3;;s4;s5;d3;d4s9;w5;w6s11;s6;s6;s1;s2;s7;s7;s7;s8;s8;s8;s13;s13;s14;/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;.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;-3.0405,4.2463,0;-2.6096,4.9976,0;-.4424,4.2538,0;
Duplicates	CHEMBL110469_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110469_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110469_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110469_p0_t0.sdf