CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102885_t0 (2995)

Formula C₁₁H₁₃N₅S

MW 247.32

InChIKey MUQBRJCSKKSVRS-SXBAFPLENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 2

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 2.99

logP 2.1806

PSA 107.89

MR 72.5114

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 94.44928

PM7_Total_Energy_ev -2632.94217

PM7_Electronic_Energy_ev -16814.37259

PM7_Dipole_Debye 1.13984

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.855

PM7_LUMO_Energy_ev -1.111

PM7_COSMO_Area_square_ang 273.9

PM7_COSMO_Volue_cubic_ang 286.67

PM7_Electron_Affinity_ev 1.111

PM7_Ionization_Energy_ev 8.855

PM7_Energy_Gap_ev 7.744

PM7_Global_Hardness_ev 3.872

PM7_Global_Softness_ev 0.25826446280991733

PM7_Chemical_Potential_ev -4.983

PM7_Electronigativity_ev 4.983

PM7_Back_Donation_Energy_ev -0.968

PM7_Electrophilicity_ev 3.206390625

OPENEYE_Name (1~{Z})-5-amino-~{N}-methyl-3-(p-tolyl)-1,2,4-triazole-1-carboximidothioic acid

SMILES c1cc(ccc1c2nc(n(n2)C(=NC)S)N)C

Canonical_SMILES C/N=C(/n1nc(nc1N)c1ccc(cc1)C)S

InChI 1/C11H13N5S/c1-7-3-5-8(6-4-7)9-14-10(12)16(15-9)11(17)13-2/h3-6H,1-2H3,(H,13,17)(H2,12,14,15)/f/h17H,12H2

InChI_3D 1S/C11H13N5S/c1-7-3-5-8(6-4-7)9-14-10(12)16(15-9)11(17)13-2/h3-6H,1-2H3,(H,13,17)(H2,12,14,15)

AuxInfo 1/1/N:10,11,3,4,1,2,6,5,7,8,9,16,14,12,13,15,17/E:(3,4)(5,6)/F:m/E:m/rA:30nCCCCCCCCCCCNNNNNSHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s6;;s7d8;d7;w9s11;s8s9s13;s8;s9;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s16;s16;s17;/rC:1.5812,-.7035,0;.1763,-1.7216,0;2.171,-1.5174,0;.7662,-2.5356,0;.5868,-.8097,0;1.7665,-2.4376,0;;-1.308,.9518,0;-.5022,2.5426,0;2.3533,-3.2473,0;-1.3705,4.0413,0;-1.0015,0,0;.3118,.9518,0;-1.369,3.0413,0;-.5007,1.5426,0;-2.2592,1.2604,0;.363,3.0439,0;1.7844,-.2467,0;-.3211,-1.7726,0;2.6682,-1.4643,0;.5609,-2.9915,0;2.7582,-2.9539,0;1.9485,-3.5407,0;2.6467,-3.6522,0;-.8705,4.042,0;-1.8705,4.0405,0;-1.3713,4.5413,0;-2.3633,1.7495,0;-2.6306,.9257,0;.3623,3.5439,0;

Duplicates CHEMBL102885_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102885_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102885_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102885_t0.sdf

Formula	C₁₁H₁₃N₅S
MW	247.32
InChIKey	MUQBRJCSKKSVRS-SXBAFPLENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	2
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	2.99
logP	2.1806
PSA	107.89
MR	72.5114
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	94.44928
PM7_Total_Energy_ev	-2632.94217
PM7_Electronic_Energy_ev	-16814.37259
PM7_Dipole_Debye	1.13984
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.855
PM7_LUMO_Energy_ev	-1.111
PM7_COSMO_Area_square_ang	273.9
PM7_COSMO_Volue_cubic_ang	286.67
PM7_Electron_Affinity_ev	1.111
PM7_Ionization_Energy_ev	8.855
PM7_Energy_Gap_ev	7.744
PM7_Global_Hardness_ev	3.872
PM7_Global_Softness_ev	0.25826446280991733
PM7_Chemical_Potential_ev	-4.983
PM7_Electronigativity_ev	4.983
PM7_Back_Donation_Energy_ev	-0.968
PM7_Electrophilicity_ev	3.206390625
OPENEYE_Name	(1~{Z})-5-amino-~{N}-methyl-3-(p-tolyl)-1,2,4-triazole-1-carboximidothioic acid
SMILES	c1cc(ccc1c2nc(n(n2)C(=NC)S)N)C
Canonical_SMILES	C/N=C(/n1nc(nc1N)c1ccc(cc1)C)S
InChI	1/C11H13N5S/c1-7-3-5-8(6-4-7)9-14-10(12)16(15-9)11(17)13-2/h3-6H,1-2H3,(H,13,17)(H2,12,14,15)/f/h17H,12H2
InChI_3D	1S/C11H13N5S/c1-7-3-5-8(6-4-7)9-14-10(12)16(15-9)11(17)13-2/h3-6H,1-2H3,(H,13,17)(H2,12,14,15)
AuxInfo	1/1/N:10,11,3,4,1,2,6,5,7,8,9,16,14,12,13,15,17/E:(3,4)(5,6)/F:m/E:m/rA:30nCCCCCCCCCCCNNNNNSHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s6;;s7d8;d7;w9s11;s8s9s13;s8;s9;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s16;s16;s17;/rC:1.5812,-.7035,0;.1763,-1.7216,0;2.171,-1.5174,0;.7662,-2.5356,0;.5868,-.8097,0;1.7665,-2.4376,0;;-1.308,.9518,0;-.5022,2.5426,0;2.3533,-3.2473,0;-1.3705,4.0413,0;-1.0015,0,0;.3118,.9518,0;-1.369,3.0413,0;-.5007,1.5426,0;-2.2592,1.2604,0;.363,3.0439,0;1.7844,-.2467,0;-.3211,-1.7726,0;2.6682,-1.4643,0;.5609,-2.9915,0;2.7582,-2.9539,0;1.9485,-3.5407,0;2.6467,-3.6522,0;-.8705,4.042,0;-1.8705,4.0405,0;-1.3713,4.5413,0;-2.3633,1.7495,0;-2.6306,.9257,0;.3623,3.5439,0;
Duplicates	CHEMBL102885_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102885_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102885_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102885_t0.sdf