CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109309_p0_t0 (9990)

Formula C₁₄H₂₁N₅S

MW 291.41

InChIKey MHKKNMHFHPKTPS-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 5

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 1

XLogP3 0

XLogP 5.82

logP 2.6904

PSA 92.54

MR 90.257

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.12007

PM7_Total_Energy_ev -3108.8521

PM7_Electronic_Energy_ev -23194.05798

PM7_Dipole_Debye 6.40452

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.423

PM7_LUMO_Energy_ev -0.857

PM7_COSMO_Area_square_ang 319

PM7_COSMO_Volue_cubic_ang 364.95

PM7_Electron_Affinity_ev 0.857

PM7_Ionization_Energy_ev 8.423

PM7_Energy_Gap_ev 7.566

PM7_Global_Hardness_ev 3.783

PM7_Global_Softness_ev 0.26434047052603754

PM7_Chemical_Potential_ev -4.64

PM7_Electronigativity_ev 4.64

PM7_Back_Donation_Energy_ev -0.94575

PM7_Electrophilicity_ev 2.845572297118689

OPENEYE_Name (~{N}~{E},1~{Z})-~{N}-(1-pyridazin-3-ylpropylidene)azepane-1-carbohydrazonothioic acid

SMILES c1cc(nnc1)C(=NN=C(N2CCCCCC2)S)CC

Canonical_SMILES CC/C(=NN=C(N1CCCCCC1)/S)/c1cccnn1

InChI 1/C14H21N5S/c1-2-12(13-8-7-9-15-16-13)17-18-14(20)19-10-5-3-4-6-11-19/h7-9H,2-6,10-11H2,1H3,(H,18,20)/f/h20H

InChI_3D 1S/C14H21N5S/c1-2-12(13-8-7-9-15-16-13)17-18-14(20)19-10-5-3-4-6-11-19/h7-9H,2-6,10-11H2,1H3,(H,18,20)/b17-12+

AuxInfo 1/1/N:13,14,7,8,9,10,1,2,3,11,12,5,4,6,15,16,17,18,19,20/E:(3,4)(5,6)(10,11)/F:m/E:m/rA:41nCCCCCCCCCCCCCCNNNNNSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s4;;;s7;s7;s8;s9;s10;;s5s13;d3;d4s15;w5;w6s17;s6s11s12;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s20;/rC:2.2971,6.1747,0;2.2896,5.1747,0;3.1727,6.6682,0;3.149,4.6634,0;3.1373,3.6635,0;.5335,3.1939,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;4.8575,2.6432,0;3.9974,3.1534,0;4.0408,6.1618,0;4.0246,5.1569,0;2.2654,3.1736,0;1.4053,3.6838,0;.5218,2.194,0;-.3266,3.704,0;1.8664,6.4285,0;1.854,4.9292,0;3.1765,7.1682,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;5.1125,3.0733,0;4.6024,2.2132,0;5.2875,2.3882,0;4.2524,3.5834,0;3.7423,2.7233,0;-.3207,4.204,0;

Duplicates CHEMBL109309_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109309_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109309_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109309_p0_t0.sdf

Formula	C₁₄H₂₁N₅S
MW	291.41
InChIKey	MHKKNMHFHPKTPS-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	5
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	1
XLogP3	0
XLogP	5.82
logP	2.6904
PSA	92.54
MR	90.257
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.12007
PM7_Total_Energy_ev	-3108.8521
PM7_Electronic_Energy_ev	-23194.05798
PM7_Dipole_Debye	6.40452
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.423
PM7_LUMO_Energy_ev	-0.857
PM7_COSMO_Area_square_ang	319
PM7_COSMO_Volue_cubic_ang	364.95
PM7_Electron_Affinity_ev	0.857
PM7_Ionization_Energy_ev	8.423
PM7_Energy_Gap_ev	7.566
PM7_Global_Hardness_ev	3.783
PM7_Global_Softness_ev	0.26434047052603754
PM7_Chemical_Potential_ev	-4.64
PM7_Electronigativity_ev	4.64
PM7_Back_Donation_Energy_ev	-0.94575
PM7_Electrophilicity_ev	2.845572297118689
OPENEYE_Name	(~{N}~{E},1~{Z})-~{N}-(1-pyridazin-3-ylpropylidene)azepane-1-carbohydrazonothioic acid
SMILES	c1cc(nnc1)C(=NN=C(N2CCCCCC2)S)CC
Canonical_SMILES	CC/C(=NN=C(N1CCCCCC1)/S)/c1cccnn1
InChI	1/C14H21N5S/c1-2-12(13-8-7-9-15-16-13)17-18-14(20)19-10-5-3-4-6-11-19/h7-9H,2-6,10-11H2,1H3,(H,18,20)/f/h20H
InChI_3D	1S/C14H21N5S/c1-2-12(13-8-7-9-15-16-13)17-18-14(20)19-10-5-3-4-6-11-19/h7-9H,2-6,10-11H2,1H3,(H,18,20)/b17-12+
AuxInfo	1/1/N:13,14,7,8,9,10,1,2,3,11,12,5,4,6,15,16,17,18,19,20/E:(3,4)(5,6)(10,11)/F:m/E:m/rA:41nCCCCCCCCCCCCCCNNNNNSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s4;;;s7;s7;s8;s9;s10;;s5s13;d3;d4s15;w5;w6s17;s6s11s12;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s20;/rC:2.2971,6.1747,0;2.2896,5.1747,0;3.1727,6.6682,0;3.149,4.6634,0;3.1373,3.6635,0;.5335,3.1939,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;4.8575,2.6432,0;3.9974,3.1534,0;4.0408,6.1618,0;4.0246,5.1569,0;2.2654,3.1736,0;1.4053,3.6838,0;.5218,2.194,0;-.3266,3.704,0;1.8664,6.4285,0;1.854,4.9292,0;3.1765,7.1682,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;5.1125,3.0733,0;4.6024,2.2132,0;5.2875,2.3882,0;4.2524,3.5834,0;3.7423,2.7233,0;-.3207,4.204,0;
Duplicates	CHEMBL109309_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109309_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109309_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109309_p0_t0.sdf