CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101624_t0 (1735)

Formula C₁₆H₁₅N₅S

MW 309.39

InChIKey AVBLRDPSTANKJB-XQRKMGSPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 39

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 4.56

logP 3.5392

PSA 107.89

MR 92.9814

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 132.55958

PM7_Total_Energy_ev -3273.36074

PM7_Electronic_Energy_ev -22953.53608

PM7_Dipole_Debye 4.5441

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.754

PM7_LUMO_Energy_ev -1.025

PM7_COSMO_Area_square_ang 333.97

PM7_COSMO_Volue_cubic_ang 361.06

PM7_Electron_Affinity_ev 1.025

PM7_Ionization_Energy_ev 8.754

PM7_Energy_Gap_ev 7.729

PM7_Global_Hardness_ev 3.8645

PM7_Global_Softness_ev 0.258765687669815

PM7_Chemical_Potential_ev -4.8895

PM7_Electronigativity_ev 4.8895

PM7_Back_Donation_Energy_ev -0.966125

PM7_Electrophilicity_ev 3.0931828503040495

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

SMILES c1ccc(cc1)c2ccc(cc2)c3nc(n(n3)C(=NC)S)N

Canonical_SMILES C/N=C(/n1nc(nc1N)c1ccc(cc1)c1ccccc1)S

InChI 1/C16H15N5S/c1-18-16(22)21-15(17)19-14(20-21)13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H,1H3,(H,18,22)(H2,17,19,20)/f/h22H,17H2

InChI_3D 1S/C16H15N5S/c1-18-16(22)21-15(17)19-14(20-21)13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H,1H3,(H,18,22)(H2,17,19,20)

AuxInfo 1/1/N:16,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,21,19,17,18,20,22/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCNNNNNSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;s12;;;;s13d14;d13;w15s16;s14s15s18;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s21;s21;s22;/rC:3.5331,-4.8752,0;2.5387,-4.9814,0;3.9436,-3.9633,0;1.9488,-4.1675,0;3.3537,-3.1494,0;.7722,-2.5438,0;2.177,-1.5257,0;.1823,-1.7299,0;1.5872,-.7118,0;2.3533,-3.2473,0;1.7665,-2.4376,0;.5868,-.8097,0;;-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;3.8265,-5.2801,0;2.3354,-5.4382,0;4.441,-3.9124,0;1.4517,-4.2206,0;3.559,-2.6934,0;.5689,-3.0006,0;2.6744,-1.4748,0;-.3149,-1.783,0;1.7924,-.2558,0;-.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 CHEMBL101624_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101624_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101624_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101624_t0.sdf

Formula	C₁₆H₁₅N₅S
MW	309.39
InChIKey	AVBLRDPSTANKJB-XQRKMGSPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	39
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	4.56
logP	3.5392
PSA	107.89
MR	92.9814
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	132.55958
PM7_Total_Energy_ev	-3273.36074
PM7_Electronic_Energy_ev	-22953.53608
PM7_Dipole_Debye	4.5441
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.754
PM7_LUMO_Energy_ev	-1.025
PM7_COSMO_Area_square_ang	333.97
PM7_COSMO_Volue_cubic_ang	361.06
PM7_Electron_Affinity_ev	1.025
PM7_Ionization_Energy_ev	8.754
PM7_Energy_Gap_ev	7.729
PM7_Global_Hardness_ev	3.8645
PM7_Global_Softness_ev	0.258765687669815
PM7_Chemical_Potential_ev	-4.8895
PM7_Electronigativity_ev	4.8895
PM7_Back_Donation_Energy_ev	-0.966125
PM7_Electrophilicity_ev	3.0931828503040495
OPENEYE_Name	(1~{Z})-5-amino-~{N}-methyl-3-(4-phenylphenyl)-1,2,4-triazole-1-carboximidothioic acid
SMILES	c1ccc(cc1)c2ccc(cc2)c3nc(n(n3)C(=NC)S)N
Canonical_SMILES	C/N=C(/n1nc(nc1N)c1ccc(cc1)c1ccccc1)S
InChI	1/C16H15N5S/c1-18-16(22)21-15(17)19-14(20-21)13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H,1H3,(H,18,22)(H2,17,19,20)/f/h22H,17H2
InChI_3D	1S/C16H15N5S/c1-18-16(22)21-15(17)19-14(20-21)13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H,1H3,(H,18,22)(H2,17,19,20)
AuxInfo	1/1/N:16,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,21,19,17,18,20,22/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCNNNNNSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;s12;;;;s13d14;d13;w15s16;s14s15s18;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s21;s21;s22;/rC:3.5331,-4.8752,0;2.5387,-4.9814,0;3.9436,-3.9633,0;1.9488,-4.1675,0;3.3537,-3.1494,0;.7722,-2.5438,0;2.177,-1.5257,0;.1823,-1.7299,0;1.5872,-.7118,0;2.3533,-3.2473,0;1.7665,-2.4376,0;.5868,-.8097,0;;-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;3.8265,-5.2801,0;2.3354,-5.4382,0;4.441,-3.9124,0;1.4517,-4.2206,0;3.559,-2.6934,0;.5689,-3.0006,0;2.6744,-1.4748,0;-.3149,-1.783,0;1.7924,-.2558,0;-.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	CHEMBL101624_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101624_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101624_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101624_t0.sdf