CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100080_t0 (80)

Formula C₉H₁₇N₅S

MW 227.33

InChIKey FCJWVARYJHDXAF-HPSSSYMENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 7

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.95

logP 2.1557

PSA 107.89

MR 66.1444

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.24084

PM7_Total_Energy_ev -2441.83164

PM7_Electronic_Energy_ev -15417.89087

PM7_Dipole_Debye 2.89963

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.231

PM7_LUMO_Energy_ev -1.198

PM7_COSMO_Area_square_ang 272.33

PM7_COSMO_Volue_cubic_ang 287.47

PM7_Electron_Affinity_ev 1.198

PM7_Ionization_Energy_ev 9.231

PM7_Energy_Gap_ev 8.033

PM7_Global_Hardness_ev 4.0165

PM7_Global_Softness_ev 0.24897298643097224

PM7_Chemical_Potential_ev -5.2145

PM7_Electronigativity_ev 5.2145

PM7_Back_Donation_Energy_ev -1.004125

PM7_Electrophilicity_ev 3.3849135130088386

OPENEYE_Name (1~{Z})-5-amino-~{N}-hexyl-1,2,4-triazole-1-carboximidothioic acid

SMILES c1nc(n(n1)C(=NCCCCCC)S)N

Canonical_SMILES CCCCCC/N=C(/n1ncnc1N)S

InChI 1/C9H17N5S/c1-2-3-4-5-6-11-9(15)14-8(10)12-7-13-14/h7H,2-6H2,1H3,(H,11,15)(H2,10,12,13)/f/h15H,10H2

InChI_3D 1S/C9H17N5S/c1-2-3-4-5-6-11-9(15)14-8(10)12-7-13-14/h7H,2-6H2,1H3,(H,11,15)(H2,10,12,13)

AuxInfo 1/1/N:4,5,6,7,8,9,1,2,3,14,12,10,11,13,15/F:m/rA:32nCCCCCCCCCNNNNNSHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s8;s1d2;d1;w3s9;s2s3s11;s2;s3;s1;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s14;s15;/rC:;-1.308,.9518,0;-.5022,2.5426,0;2.3569,7.047,0;1.3569,7.0454,0;.3569,7.0439,0;.3584,6.0439,0;.36,5.0439,0;.3615,4.0439,0;-1.0015,0,0;.3118,.9518,0;.363,3.0439,0;-.5007,1.5426,0;-2.2592,1.2604,0;-1.369,3.0413,0;.2934,-.4049,0;2.3562,7.547,0;2.3577,6.547,0;2.8569,7.0477,0;1.3577,6.5454,0;1.3562,7.5454,0;-.1431,7.0432,0;.3562,7.5439,0;.8584,6.0447,0;-.1416,6.0432,0;.86,5.0447,0;-.14,5.0432,0;.8615,4.0447,0;-.1385,4.0432,0;-2.3633,1.7495,0;-2.6306,.9257,0;-1.3698,3.5413,0;

Duplicates CHEMBL100080_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100080_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100080_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100080_t0.sdf

Formula	C₉H₁₇N₅S
MW	227.33
InChIKey	FCJWVARYJHDXAF-HPSSSYMENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	7
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.95
logP	2.1557
PSA	107.89
MR	66.1444
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.24084
PM7_Total_Energy_ev	-2441.83164
PM7_Electronic_Energy_ev	-15417.89087
PM7_Dipole_Debye	2.89963
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.231
PM7_LUMO_Energy_ev	-1.198
PM7_COSMO_Area_square_ang	272.33
PM7_COSMO_Volue_cubic_ang	287.47
PM7_Electron_Affinity_ev	1.198
PM7_Ionization_Energy_ev	9.231
PM7_Energy_Gap_ev	8.033
PM7_Global_Hardness_ev	4.0165
PM7_Global_Softness_ev	0.24897298643097224
PM7_Chemical_Potential_ev	-5.2145
PM7_Electronigativity_ev	5.2145
PM7_Back_Donation_Energy_ev	-1.004125
PM7_Electrophilicity_ev	3.3849135130088386
OPENEYE_Name	(1~{Z})-5-amino-~{N}-hexyl-1,2,4-triazole-1-carboximidothioic acid
SMILES	c1nc(n(n1)C(=NCCCCCC)S)N
Canonical_SMILES	CCCCCC/N=C(/n1ncnc1N)S
InChI	1/C9H17N5S/c1-2-3-4-5-6-11-9(15)14-8(10)12-7-13-14/h7H,2-6H2,1H3,(H,11,15)(H2,10,12,13)/f/h15H,10H2
InChI_3D	1S/C9H17N5S/c1-2-3-4-5-6-11-9(15)14-8(10)12-7-13-14/h7H,2-6H2,1H3,(H,11,15)(H2,10,12,13)
AuxInfo	1/1/N:4,5,6,7,8,9,1,2,3,14,12,10,11,13,15/F:m/rA:32nCCCCCCCCCNNNNNSHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s8;s1d2;d1;w3s9;s2s3s11;s2;s3;s1;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s14;s15;/rC:;-1.308,.9518,0;-.5022,2.5426,0;2.3569,7.047,0;1.3569,7.0454,0;.3569,7.0439,0;.3584,6.0439,0;.36,5.0439,0;.3615,4.0439,0;-1.0015,0,0;.3118,.9518,0;.363,3.0439,0;-.5007,1.5426,0;-2.2592,1.2604,0;-1.369,3.0413,0;.2934,-.4049,0;2.3562,7.547,0;2.3577,6.547,0;2.8569,7.0477,0;1.3577,6.5454,0;1.3562,7.5454,0;-.1431,7.0432,0;.3562,7.5439,0;.8584,6.0447,0;-.1416,6.0432,0;.86,5.0447,0;-.14,5.0432,0;.8615,4.0447,0;-.1385,4.0432,0;-2.3633,1.7495,0;-2.6306,.9257,0;-1.3698,3.5413,0;
Duplicates	CHEMBL100080_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100080_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100080_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100080_t0.sdf