CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103095_t0 (3189)

Formula C₆H₁₁N₅S

MW 185.25

InChIKey PROHWGHYMWDBEE-GVINCRARNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 4

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 1.47

logP 0.9854

PSA 107.89

MR 51.7234

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.64718

PM7_Total_Energy_ev -1991.94175

PM7_Electronic_Energy_ev -11088.73056

PM7_Dipole_Debye 2.89699

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.231

PM7_LUMO_Energy_ev -1.189

PM7_COSMO_Area_square_ang 211.46

PM7_COSMO_Volue_cubic_ang 216.73

PM7_Electron_Affinity_ev 1.189

PM7_Ionization_Energy_ev 9.231

PM7_Energy_Gap_ev 8.042

PM7_Global_Hardness_ev 4.021

PM7_Global_Softness_ev 0.2486943546381497

PM7_Chemical_Potential_ev -5.21

PM7_Electronigativity_ev 5.21

PM7_Back_Donation_Energy_ev -1.00525

PM7_Electrophilicity_ev 3.3752922158667

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

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

Canonical_SMILES CCC/N=C(/n1ncnc1N)S

InChI 1/C6H11N5S/c1-2-3-8-6(12)11-5(7)9-4-10-11/h4H,2-3H2,1H3,(H,8,12)(H2,7,9,10)/f/h12H,7H2

InChI_3D 1S/C6H11N5S/c1-2-3-8-6(12)11-5(7)9-4-10-11/h4H,2-3H2,1H3,(H,8,12)(H2,7,9,10)

AuxInfo 1/1/N:4,5,6,1,2,3,11,9,7,8,10,12/F:m/rA:23nCCCCCCNNNNNSHHHHHHHHHHH/rB:;;;s4;s5;s1d2;d1;w3s6;s2s3s8;s2;s3;s1;s4;s4;s4;s5;s5;s6;s6;s11;s11;s12;/rC:;-1.308,.9518,0;-.5022,2.5426,0;.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;.8584,6.0447,0;-.1416,6.0432,0;.3577,6.5439,0;.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 CHEMBL103095_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103095_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103095_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103095_t0.sdf

Formula	C₆H₁₁N₅S
MW	185.25
InChIKey	PROHWGHYMWDBEE-GVINCRARNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	4
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	1.47
logP	0.9854
PSA	107.89
MR	51.7234
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.64718
PM7_Total_Energy_ev	-1991.94175
PM7_Electronic_Energy_ev	-11088.73056
PM7_Dipole_Debye	2.89699
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.231
PM7_LUMO_Energy_ev	-1.189
PM7_COSMO_Area_square_ang	211.46
PM7_COSMO_Volue_cubic_ang	216.73
PM7_Electron_Affinity_ev	1.189
PM7_Ionization_Energy_ev	9.231
PM7_Energy_Gap_ev	8.042
PM7_Global_Hardness_ev	4.021
PM7_Global_Softness_ev	0.2486943546381497
PM7_Chemical_Potential_ev	-5.21
PM7_Electronigativity_ev	5.21
PM7_Back_Donation_Energy_ev	-1.00525
PM7_Electrophilicity_ev	3.3752922158667
OPENEYE_Name	(1~{Z})-5-amino-~{N}-propyl-1,2,4-triazole-1-carboximidothioic acid
SMILES	c1nc(n(n1)C(=NCCC)S)N
Canonical_SMILES	CCC/N=C(/n1ncnc1N)S
InChI	1/C6H11N5S/c1-2-3-8-6(12)11-5(7)9-4-10-11/h4H,2-3H2,1H3,(H,8,12)(H2,7,9,10)/f/h12H,7H2
InChI_3D	1S/C6H11N5S/c1-2-3-8-6(12)11-5(7)9-4-10-11/h4H,2-3H2,1H3,(H,8,12)(H2,7,9,10)
AuxInfo	1/1/N:4,5,6,1,2,3,11,9,7,8,10,12/F:m/rA:23nCCCCCCNNNNNSHHHHHHHHHHH/rB:;;;s4;s5;s1d2;d1;w3s6;s2s3s8;s2;s3;s1;s4;s4;s4;s5;s5;s6;s6;s11;s11;s12;/rC:;-1.308,.9518,0;-.5022,2.5426,0;.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;.8584,6.0447,0;-.1416,6.0432,0;.3577,6.5439,0;.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	CHEMBL103095_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103095_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103095_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103095_t0.sdf