CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102120_t0 (2286)

Formula C₁₄H₁₂ClN₅S

MW 317.8

InChIKey FWPQZKUHEXQULX-XASBVYBZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 35

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 4.36

logP 3.6788

PSA 107.89

MR 90.0614

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 116.55702

PM7_Total_Energy_ev -3254.33397

PM7_Electronic_Energy_ev -22663.29158

PM7_Dipole_Debye 4.22886

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.709

PM7_LUMO_Energy_ev -1.237

PM7_COSMO_Area_square_ang 314.76

PM7_COSMO_Volue_cubic_ang 344.81

PM7_Electron_Affinity_ev 1.237

PM7_Ionization_Energy_ev 8.709

PM7_Energy_Gap_ev 7.472

PM7_Global_Hardness_ev 3.736

PM7_Global_Softness_ev 0.2676659528907923

PM7_Chemical_Potential_ev -4.973

PM7_Electronigativity_ev 4.973

PM7_Back_Donation_Energy_ev -0.934

PM7_Electrophilicity_ev 3.3097870717344753

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

SMILES c1ccc2c(c1)c(ccc2Cl)c3nc(n(n3)C(=NC)S)N

Canonical_SMILES C/N=C(/n1nc(nc1N)c1ccc(c2c1cccc2)Cl)S

InChI 1/C14H12ClN5S/c1-17-14(21)20-13(16)18-12(19-20)10-6-7-11(15)9-5-3-2-4-8(9)10/h2-7H,1H3,(H,17,21)(H2,16,18,19)/f/h21H,16H2

InChI_3D 1S/C14H12ClN5S/c1-17-14(21)20-13(16)18-12(19-20)10-6-7-11(15)9-5-3-2-4-8(9)10/h2-7H,1H3,(H,17,21)(H2,16,18,19)

AuxInfo 1/1/N:14,1,2,3,4,5,6,7,8,9,10,11,12,13,21,19,17,15,16,18,20/F:m/rA:33nCCCCCCCCCCCCCCNNNNNSClHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6s8;s9;;;;s11d12;d11;w13s14;s12s13s16;s12;s13;s10;s1;s2;s3;s4;s5;s6;s14;s14;s14;s19;s19;s20;/rC:2.9878,.3145,0;3.578,-.4998,0;1.9929,.2082,0;3.1734,-1.4203,0;.1757,-1.7266,0;.767,-2.5401,0;1.5813,-.705,0;2.1726,-1.5185,0;.5868,-.8097,0;1.7694,-2.4367,0;;-1.308,.9518,0;-.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;2.3584,-3.2447,0;3.191,.7714,0;4.0752,-.4466,0;1.6996,.6131,0;3.4668,-1.8251,0;-.3216,-1.7783,0;.5633,-2.9968,0;-.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 CHEMBL102120_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102120_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102120_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102120_t0.sdf

Formula	C₁₄H₁₂ClN₅S
MW	317.8
InChIKey	FWPQZKUHEXQULX-XASBVYBZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	35
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	4.36
logP	3.6788
PSA	107.89
MR	90.0614
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	116.55702
PM7_Total_Energy_ev	-3254.33397
PM7_Electronic_Energy_ev	-22663.29158
PM7_Dipole_Debye	4.22886
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.709
PM7_LUMO_Energy_ev	-1.237
PM7_COSMO_Area_square_ang	314.76
PM7_COSMO_Volue_cubic_ang	344.81
PM7_Electron_Affinity_ev	1.237
PM7_Ionization_Energy_ev	8.709
PM7_Energy_Gap_ev	7.472
PM7_Global_Hardness_ev	3.736
PM7_Global_Softness_ev	0.2676659528907923
PM7_Chemical_Potential_ev	-4.973
PM7_Electronigativity_ev	4.973
PM7_Back_Donation_Energy_ev	-0.934
PM7_Electrophilicity_ev	3.3097870717344753
OPENEYE_Name	(1~{Z})-5-amino-3-(4-chloro-1-naphthyl)-~{N}-methyl-1,2,4-triazole-1-carboximidothioic acid
SMILES	c1ccc2c(c1)c(ccc2Cl)c3nc(n(n3)C(=NC)S)N
Canonical_SMILES	C/N=C(/n1nc(nc1N)c1ccc(c2c1cccc2)Cl)S
InChI	1/C14H12ClN5S/c1-17-14(21)20-13(16)18-12(19-20)10-6-7-11(15)9-5-3-2-4-8(9)10/h2-7H,1H3,(H,17,21)(H2,16,18,19)/f/h21H,16H2
InChI_3D	1S/C14H12ClN5S/c1-17-14(21)20-13(16)18-12(19-20)10-6-7-11(15)9-5-3-2-4-8(9)10/h2-7H,1H3,(H,17,21)(H2,16,18,19)
AuxInfo	1/1/N:14,1,2,3,4,5,6,7,8,9,10,11,12,13,21,19,17,15,16,18,20/F:m/rA:33nCCCCCCCCCCCCCCNNNNNSClHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6s8;s9;;;;s11d12;d11;w13s14;s12s13s16;s12;s13;s10;s1;s2;s3;s4;s5;s6;s14;s14;s14;s19;s19;s20;/rC:2.9878,.3145,0;3.578,-.4998,0;1.9929,.2082,0;3.1734,-1.4203,0;.1757,-1.7266,0;.767,-2.5401,0;1.5813,-.705,0;2.1726,-1.5185,0;.5868,-.8097,0;1.7694,-2.4367,0;;-1.308,.9518,0;-.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;2.3584,-3.2447,0;3.191,.7714,0;4.0752,-.4466,0;1.6996,.6131,0;3.4668,-1.8251,0;-.3216,-1.7783,0;.5633,-2.9968,0;-.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	CHEMBL102120_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102120_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102120_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102120_t0.sdf