CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103409_t0 (3521)

Formula C₈H₁₅N₅OS

MW 229.3

InChIKey IDQUMBHHELYQNH-YHOXDXQZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 8

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.06

logP 0.738

PSA 128.12

MR 62.4992

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.96212

PM7_Total_Energy_ev -2586.99327

PM7_Electronic_Energy_ev -15564.9391

PM7_Dipole_Debye 1.88826

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.3

PM7_LUMO_Energy_ev -1.267

PM7_COSMO_Area_square_ang 262.55

PM7_COSMO_Volue_cubic_ang 274.12

PM7_Electron_Affinity_ev 1.267

PM7_Ionization_Energy_ev 9.3

PM7_Energy_Gap_ev 8.033

PM7_Global_Hardness_ev 4.0165

PM7_Global_Softness_ev 0.24897298643097224

PM7_Chemical_Potential_ev -5.2835

PM7_Electronigativity_ev 5.2835

PM7_Back_Donation_Energy_ev -1.004125

PM7_Electrophilicity_ev 3.4750867982073945

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

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

Canonical_SMILES Nc1ncnn1/C(=N/CCCCCO)/S

InChI 1/C8H15N5OS/c9-7-11-6-12-13(7)8(15)10-4-2-1-3-5-14/h6,14H,1-5H2,(H,10,15)(H2,9,11,12)/f/h15H,9H2

InChI_3D 1S/C8H15N5OS/c9-7-11-6-12-13(7)8(15)10-4-2-1-3-5-14/h6,14H,1-5H2,(H,10,15)(H2,9,11,12)

AuxInfo 1/1/N:4,5,6,7,8,1,2,3,13,11,9,10,12,14,15/F:m/rA:30nCCCCCCCCNNNNNOSHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1d2;d1;w3s7;s2s3s10;s2;s8;s3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s13;s14;s15;/rC:;-1.308,.9518,0;-.5022,2.5426,0;.3584,6.0439,0;.36,5.0439,0;.3569,7.0439,0;.3615,4.0439,0;.3554,8.0439,0;-1.0015,0,0;.3118,.9518,0;.363,3.0439,0;-.5007,1.5426,0;-2.2592,1.2604,0;.3539,9.0439,0;-1.369,3.0413,0;.2934,-.4049,0;-.1416,6.0432,0;.8584,6.0447,0;.86,5.0447,0;-.14,5.0432,0;-.1431,7.0432,0;.8569,7.0447,0;.8615,4.0447,0;-.1385,4.0432,0;-.1446,8.0432,0;.8554,8.0447,0;-2.3633,1.7495,0;-2.6306,.9257,0;-.0795,9.2933,0;-1.3698,3.5413,0;

Duplicates CHEMBL103409_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103409_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103409_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103409_t0.sdf

Formula	C₈H₁₅N₅OS
MW	229.3
InChIKey	IDQUMBHHELYQNH-YHOXDXQZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	8
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.06
logP	0.738
PSA	128.12
MR	62.4992
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.96212
PM7_Total_Energy_ev	-2586.99327
PM7_Electronic_Energy_ev	-15564.9391
PM7_Dipole_Debye	1.88826
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.3
PM7_LUMO_Energy_ev	-1.267
PM7_COSMO_Area_square_ang	262.55
PM7_COSMO_Volue_cubic_ang	274.12
PM7_Electron_Affinity_ev	1.267
PM7_Ionization_Energy_ev	9.3
PM7_Energy_Gap_ev	8.033
PM7_Global_Hardness_ev	4.0165
PM7_Global_Softness_ev	0.24897298643097224
PM7_Chemical_Potential_ev	-5.2835
PM7_Electronigativity_ev	5.2835
PM7_Back_Donation_Energy_ev	-1.004125
PM7_Electrophilicity_ev	3.4750867982073945
OPENEYE_Name	(1~{Z})-5-amino-~{N}-(5-hydroxypentyl)-1,2,4-triazole-1-carboximidothioic acid
SMILES	c1nc(n(n1)C(=NCCCCCO)S)N
Canonical_SMILES	Nc1ncnn1/C(=N/CCCCCO)/S
InChI	1/C8H15N5OS/c9-7-11-6-12-13(7)8(15)10-4-2-1-3-5-14/h6,14H,1-5H2,(H,10,15)(H2,9,11,12)/f/h15H,9H2
InChI_3D	1S/C8H15N5OS/c9-7-11-6-12-13(7)8(15)10-4-2-1-3-5-14/h6,14H,1-5H2,(H,10,15)(H2,9,11,12)
AuxInfo	1/1/N:4,5,6,7,8,1,2,3,13,11,9,10,12,14,15/F:m/rA:30nCCCCCCCCNNNNNOSHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1d2;d1;w3s7;s2s3s10;s2;s8;s3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s13;s14;s15;/rC:;-1.308,.9518,0;-.5022,2.5426,0;.3584,6.0439,0;.36,5.0439,0;.3569,7.0439,0;.3615,4.0439,0;.3554,8.0439,0;-1.0015,0,0;.3118,.9518,0;.363,3.0439,0;-.5007,1.5426,0;-2.2592,1.2604,0;.3539,9.0439,0;-1.369,3.0413,0;.2934,-.4049,0;-.1416,6.0432,0;.8584,6.0447,0;.86,5.0447,0;-.14,5.0432,0;-.1431,7.0432,0;.8569,7.0447,0;.8615,4.0447,0;-.1385,4.0432,0;-.1446,8.0432,0;.8554,8.0447,0;-2.3633,1.7495,0;-2.6306,.9257,0;-.0795,9.2933,0;-1.3698,3.5413,0;
Duplicates	CHEMBL103409_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103409_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103409_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103409_t0.sdf