CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180647 (96449)

Formula C₁₆H₁₂N₆OS

MW 336.37

InChIKey IOCDEALSKWNEOJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 2.50396

PSA 138.2

MR 91.1514

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 120.06739

PM7_Total_Energy_ev -3713.94165

PM7_Electronic_Energy_ev -27577.07621

PM7_Dipole_Debye 9.38613

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.161

PM7_LUMO_Energy_ev -1.117

PM7_COSMO_Area_square_ang 331.58

PM7_COSMO_Volue_cubic_ang 378.74

PM7_Electron_Affinity_ev 1.117

PM7_Ionization_Energy_ev 9.161

PM7_Energy_Gap_ev 8.044

PM7_Global_Hardness_ev 4.022

PM7_Global_Softness_ev 0.2486325211337643

PM7_Chemical_Potential_ev -5.139

PM7_Electronigativity_ev 5.139

PM7_Back_Donation_Energy_ev -1.0055

PM7_Electrophilicity_ev 3.283108030830433

OPENEYE_Name 7-amino-2-ethylsulfanyl-5-oxo-1-phenyl-[1,2,4]triazolo[1,5-a]pyridine-6,8-dicarbonitrile

SMILES C(#N)c1c(c(c2n(c(nn2c1=O)SCC)c3ccccc3)C#N)N

Canonical_SMILES CCSc1nn2c(n1c1ccccc1)c(C#N)c(c(c2=O)C#N)N

InChI 1/C16H12N6OS/c1-2-24-16-20-22-14(21(16)10-6-4-3-5-7-10)11(8-17)13(19)12(9-18)15(22)23/h3-7H,2,19H2,1H3

InChI_3D 1S/C16H12N6OS/c1-2-24-16-20-22-14(21(16)10-6-4-3-5-7-10)11(8-17)13(19)12(9-18)15(22)23/h3-7H,2,19H2,1H3

AuxInfo 1/0/N:15,16,3,4,5,6,7,2,1,8,10,9,11,12,13,14,18,17,22,19,20,21,23,24/E:(4,5)(6,7)/rA:36nCCCCCCCCCCCCCCCCNNNNNNOSHHHHHHHHHHHH/rB:;;d3;s3;s4;d5;d6s7;s1;s2;d9s10;d10;s9;;;s15;t1;t2;d14;s8s12s14;s12s13s19;s11;d13;s14s16;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s22;s22;/rC:-.8653,-.5012,0;.868,2.5137,0;3.6242,4.1798,0;4.2954,3.4386,0;2.6454,3.9748,0;3.9848,2.4826,0;2.3347,3.0188,0;3.0029,2.2678,0;;.868,1.5137,0;0,1.0058,0;1.736,1.0058,0;.868,-.4979,0;3.2858,.5022,0;5.2859,-1.2297,0;4.7859,-.3637,0;-1.7306,-1.0024,0;.868,3.5137,0;2.6938,-.3126,0;2.6938,1.3168,0;1.736,-.0013,0;-.8675,1.5033,0;.8674,-1.4979,0;4.2858,.5023,0;3.7787,4.6554,0;4.7844,3.5432,0;2.3114,4.3469,0;4.3204,2.112,0;1.8453,2.9163,0;4.8529,-1.4798,0;5.7189,-.9797,0;5.5359,-1.6627,0;5.2188,-.1137,0;4.3529,-.6138,0;-.8689,2.0033,0;-1.2998,1.252,0;

Duplicates ChEBI180647

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180647.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180647.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180647.sdf

Formula	C₁₆H₁₂N₆OS
MW	336.37
InChIKey	IOCDEALSKWNEOJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	2.50396
PSA	138.2
MR	91.1514
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	120.06739
PM7_Total_Energy_ev	-3713.94165
PM7_Electronic_Energy_ev	-27577.07621
PM7_Dipole_Debye	9.38613
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.161
PM7_LUMO_Energy_ev	-1.117
PM7_COSMO_Area_square_ang	331.58
PM7_COSMO_Volue_cubic_ang	378.74
PM7_Electron_Affinity_ev	1.117
PM7_Ionization_Energy_ev	9.161
PM7_Energy_Gap_ev	8.044
PM7_Global_Hardness_ev	4.022
PM7_Global_Softness_ev	0.2486325211337643
PM7_Chemical_Potential_ev	-5.139
PM7_Electronigativity_ev	5.139
PM7_Back_Donation_Energy_ev	-1.0055
PM7_Electrophilicity_ev	3.283108030830433
OPENEYE_Name	7-amino-2-ethylsulfanyl-5-oxo-1-phenyl-[1,2,4]triazolo[1,5-a]pyridine-6,8-dicarbonitrile
SMILES	C(#N)c1c(c(c2n(c(nn2c1=O)SCC)c3ccccc3)C#N)N
Canonical_SMILES	CCSc1nn2c(n1c1ccccc1)c(C#N)c(c(c2=O)C#N)N
InChI	1/C16H12N6OS/c1-2-24-16-20-22-14(21(16)10-6-4-3-5-7-10)11(8-17)13(19)12(9-18)15(22)23/h3-7H,2,19H2,1H3
InChI_3D	1S/C16H12N6OS/c1-2-24-16-20-22-14(21(16)10-6-4-3-5-7-10)11(8-17)13(19)12(9-18)15(22)23/h3-7H,2,19H2,1H3
AuxInfo	1/0/N:15,16,3,4,5,6,7,2,1,8,10,9,11,12,13,14,18,17,22,19,20,21,23,24/E:(4,5)(6,7)/rA:36nCCCCCCCCCCCCCCCCNNNNNNOSHHHHHHHHHHHH/rB:;;d3;s3;s4;d5;d6s7;s1;s2;d9s10;d10;s9;;;s15;t1;t2;d14;s8s12s14;s12s13s19;s11;d13;s14s16;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s22;s22;/rC:-.8653,-.5012,0;.868,2.5137,0;3.6242,4.1798,0;4.2954,3.4386,0;2.6454,3.9748,0;3.9848,2.4826,0;2.3347,3.0188,0;3.0029,2.2678,0;;.868,1.5137,0;0,1.0058,0;1.736,1.0058,0;.868,-.4979,0;3.2858,.5022,0;5.2859,-1.2297,0;4.7859,-.3637,0;-1.7306,-1.0024,0;.868,3.5137,0;2.6938,-.3126,0;2.6938,1.3168,0;1.736,-.0013,0;-.8675,1.5033,0;.8674,-1.4979,0;4.2858,.5023,0;3.7787,4.6554,0;4.7844,3.5432,0;2.3114,4.3469,0;4.3204,2.112,0;1.8453,2.9163,0;4.8529,-1.4798,0;5.7189,-.9797,0;5.5359,-1.6627,0;5.2188,-.1137,0;4.3529,-.6138,0;-.8689,2.0033,0;-1.2998,1.252,0;
Duplicates	ChEBI180647
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180647.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180647.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180647.sdf