CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101223_t0 (1303)

Formula C₁₂H₁₂ClN₅S

MW 293.77

InChIKey LLIXGWFRLTUNCJ-KKICDEGYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 4

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 4.06

logP 3.029

PSA 107.89

MR 82.4894

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.86728

PM7_Total_Energy_ev -3008.56909

PM7_Electronic_Energy_ev -19037.03362

PM7_Dipole_Debye 4.22303

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.048

PM7_LUMO_Energy_ev -1.24

PM7_COSMO_Area_square_ang 309.93

PM7_COSMO_Volue_cubic_ang 324.53

PM7_Electron_Affinity_ev 1.24

PM7_Ionization_Energy_ev 9.048

PM7_Energy_Gap_ev 7.808

PM7_Global_Hardness_ev 3.904

PM7_Global_Softness_ev 0.25614754098360654

PM7_Chemical_Potential_ev -5.144

PM7_Electronigativity_ev 5.144

PM7_Back_Donation_Energy_ev -0.976

PM7_Electrophilicity_ev 3.3889262295081966

OPENEYE_Name (1~{Z})-5-amino-3-[(~{E})-2-(4-chlorophenyl)vinyl]-~{N}-methyl-1,2,4-triazole-1-carboximidothioic acid

SMILES c1cc(ccc1C=Cc2nc(n(n2)C(=NC)S)N)Cl

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

InChI 1/C12H12ClN5S/c1-15-12(19)18-11(14)16-10(17-18)7-4-8-2-5-9(13)6-3-8/h2-7H,1H3,(H,15,19)(H2,14,16,17)/f/h19H,14H2

InChI_3D 1S/C12H12ClN5S/c1-15-12(19)18-11(14)16-10(17-18)7-4-8-2-5-9(13)6-3-8/h2-7H,1H3,(H,15,19)(H2,14,16,17)/b7-4+

AuxInfo 1/1/N:12,1,2,9,3,4,10,5,6,7,8,11,19,17,15,13,14,16,18/E:(2,3)(5,6)/F:m/E:m/rA:31nCCCCCCCCCCCCNNNNNSClHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s7w9;;;s7d8;d7;w11s12;s8s11s14;s8;s11;s6;s1;s2;s3;s4;s9;s10;s12;s12;s12;s17;s17;s18;/rC:3.1626,-1.4099,0;1.7578,-2.428,0;3.7525,-2.2238,0;2.3476,-3.242,0;2.1683,-1.5161,0;3.348,-3.144,0;;-1.308,.9518,0;1.5815,-.7064,0;.5868,-.8097,0;-.5022,2.5426,0;-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;3.9348,-3.9537,0;3.3659,-.9531,0;1.2604,-2.479,0;4.2497,-2.1707,0;2.1424,-3.6979,0;1.7854,-.2499,0;.3829,-1.2663,0;-.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 CHEMBL101223_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101223_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101223_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101223_t0.sdf

Formula	C₁₂H₁₂ClN₅S
MW	293.77
InChIKey	LLIXGWFRLTUNCJ-KKICDEGYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	4
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	4.06
logP	3.029
PSA	107.89
MR	82.4894
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.86728
PM7_Total_Energy_ev	-3008.56909
PM7_Electronic_Energy_ev	-19037.03362
PM7_Dipole_Debye	4.22303
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.048
PM7_LUMO_Energy_ev	-1.24
PM7_COSMO_Area_square_ang	309.93
PM7_COSMO_Volue_cubic_ang	324.53
PM7_Electron_Affinity_ev	1.24
PM7_Ionization_Energy_ev	9.048
PM7_Energy_Gap_ev	7.808
PM7_Global_Hardness_ev	3.904
PM7_Global_Softness_ev	0.25614754098360654
PM7_Chemical_Potential_ev	-5.144
PM7_Electronigativity_ev	5.144
PM7_Back_Donation_Energy_ev	-0.976
PM7_Electrophilicity_ev	3.3889262295081966
OPENEYE_Name	(1~{Z})-5-amino-3-[(~{E})-2-(4-chlorophenyl)vinyl]-~{N}-methyl-1,2,4-triazole-1-carboximidothioic acid
SMILES	c1cc(ccc1C=Cc2nc(n(n2)C(=NC)S)N)Cl
Canonical_SMILES	C/N=C(/n1nc(nc1N)/C=C/c1ccc(cc1)Cl)S
InChI	1/C12H12ClN5S/c1-15-12(19)18-11(14)16-10(17-18)7-4-8-2-5-9(13)6-3-8/h2-7H,1H3,(H,15,19)(H2,14,16,17)/f/h19H,14H2
InChI_3D	1S/C12H12ClN5S/c1-15-12(19)18-11(14)16-10(17-18)7-4-8-2-5-9(13)6-3-8/h2-7H,1H3,(H,15,19)(H2,14,16,17)/b7-4+
AuxInfo	1/1/N:12,1,2,9,3,4,10,5,6,7,8,11,19,17,15,13,14,16,18/E:(2,3)(5,6)/F:m/E:m/rA:31nCCCCCCCCCCCCNNNNNSClHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s7w9;;;s7d8;d7;w11s12;s8s11s14;s8;s11;s6;s1;s2;s3;s4;s9;s10;s12;s12;s12;s17;s17;s18;/rC:3.1626,-1.4099,0;1.7578,-2.428,0;3.7525,-2.2238,0;2.3476,-3.242,0;2.1683,-1.5161,0;3.348,-3.144,0;;-1.308,.9518,0;1.5815,-.7064,0;.5868,-.8097,0;-.5022,2.5426,0;-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;3.9348,-3.9537,0;3.3659,-.9531,0;1.2604,-2.479,0;4.2497,-2.1707,0;2.1424,-3.6979,0;1.7854,-.2499,0;.3829,-1.2663,0;-.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	CHEMBL101223_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101223_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101223_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101223_t0.sdf