CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194268 (107536)

Formula C₁₆H₁₄N₄O₂S

MW 326.37

InChIKey XCJSJYYPXUCHEM-CMNYYERHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.46

logP 3.2606

PSA 105.34

MR 89.2025

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.13048

PM7_Total_Energy_ev -3664.66769

PM7_Electronic_Energy_ev -25754.56124

PM7_Dipole_Debye 5.25945

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.437

PM7_LUMO_Energy_ev -0.852

PM7_COSMO_Area_square_ang 336.13

PM7_COSMO_Volue_cubic_ang 366.58

PM7_Electron_Affinity_ev 0.852

PM7_Ionization_Energy_ev 8.437

PM7_Energy_Gap_ev 7.585

PM7_Global_Hardness_ev 3.7925

PM7_Global_Softness_ev 0.26367831245880025

PM7_Chemical_Potential_ev -4.6445

PM7_Electronigativity_ev 4.6445

PM7_Back_Donation_Energy_ev -0.948125

PM7_Electrophilicity_ev 2.8439525708635465

OPENEYE_Name 2-[(5-anilino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid

SMILES c1ccc(cc1)n2c(nnc2SCC(=O)O)Nc3ccccc3

Canonical_SMILES OC(=O)CSc1nnc(n1c1ccccc1)Nc1ccccc1

InChI 1/C16H14N4O2S/c21-14(22)11-23-16-19-18-15(17-12-7-3-1-4-8-12)20(16)13-9-5-2-6-10-13/h1-10H,11H2,(H,17,18)(H,21,22)/f/h17,21H

InChI_3D 1S/C16H14N4O2S/c21-14(22)11-23-16-19-18-15(17-12-7-3-1-4-8-12)20(16)13-9-5-2-6-10-13/h1-10H,11H2,(H,17,18)(H,21,22)

AuxInfo 1/1/N:2,1,5,6,3,4,9,10,7,8,16,12,11,15,13,14,20,17,18,19,21,22,23/E:(3,4)(5,6)(7,8)(9,10)(21,22)/F:2,1,5,6,3,4,9,10,7,8,16,12,11,15,13,14,20,17,18,19,22,21,23/E:(3,4)(5,6)(7,8)(9,10)/rA:37nCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s15;d13;d14s17;s11s13s14;s12s13;d15;s15;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s20;s22;/rC:-2.7742,-2.4331,0;3.5811,-.4987,0;-3.1824,-1.5202,0;-1.7801,-2.5419,0;2.9966,.3128,0;3.1759,-1.4129,0;-2.5905,-.7078,0;-1.1881,-1.7294,0;1.9968,.2089,0;2.1761,-1.5168,0;-1.5903,-.8082,0;1.5815,-.7064,0;;-1.308,.9518,0;-2.6758,3.2165,0;-2.4675,2.2385,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;.5868,-.8097,0;-3.627,3.5252,0;-1.9329,3.886,0;-2.2592,1.2604,0;-3.0686,-2.8373,0;4.0784,-.447,0;-3.6796,-1.468,0;-1.578,-2.9992,0;3.2012,.769,0;3.4699,-1.8174,0;-2.7946,-.2513,0;-.6911,-1.7838,0;1.7046,.6146,0;1.9735,-1.9739,0;-2.9565,2.1343,0;-1.9785,2.3426,0;.3829,-1.2663,0;-2.0371,4.375,0;

Duplicates ChEBI194268

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194268.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194268.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194268.sdf

Formula	C₁₆H₁₄N₄O₂S
MW	326.37
InChIKey	XCJSJYYPXUCHEM-CMNYYERHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.46
logP	3.2606
PSA	105.34
MR	89.2025
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.13048
PM7_Total_Energy_ev	-3664.66769
PM7_Electronic_Energy_ev	-25754.56124
PM7_Dipole_Debye	5.25945
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.437
PM7_LUMO_Energy_ev	-0.852
PM7_COSMO_Area_square_ang	336.13
PM7_COSMO_Volue_cubic_ang	366.58
PM7_Electron_Affinity_ev	0.852
PM7_Ionization_Energy_ev	8.437
PM7_Energy_Gap_ev	7.585
PM7_Global_Hardness_ev	3.7925
PM7_Global_Softness_ev	0.26367831245880025
PM7_Chemical_Potential_ev	-4.6445
PM7_Electronigativity_ev	4.6445
PM7_Back_Donation_Energy_ev	-0.948125
PM7_Electrophilicity_ev	2.8439525708635465
OPENEYE_Name	2-[(5-anilino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILES	c1ccc(cc1)n2c(nnc2SCC(=O)O)Nc3ccccc3
Canonical_SMILES	OC(=O)CSc1nnc(n1c1ccccc1)Nc1ccccc1
InChI	1/C16H14N4O2S/c21-14(22)11-23-16-19-18-15(17-12-7-3-1-4-8-12)20(16)13-9-5-2-6-10-13/h1-10H,11H2,(H,17,18)(H,21,22)/f/h17,21H
InChI_3D	1S/C16H14N4O2S/c21-14(22)11-23-16-19-18-15(17-12-7-3-1-4-8-12)20(16)13-9-5-2-6-10-13/h1-10H,11H2,(H,17,18)(H,21,22)
AuxInfo	1/1/N:2,1,5,6,3,4,9,10,7,8,16,12,11,15,13,14,20,17,18,19,21,22,23/E:(3,4)(5,6)(7,8)(9,10)(21,22)/F:2,1,5,6,3,4,9,10,7,8,16,12,11,15,13,14,20,17,18,19,22,21,23/E:(3,4)(5,6)(7,8)(9,10)/rA:37nCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s15;d13;d14s17;s11s13s14;s12s13;d15;s15;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s20;s22;/rC:-2.7742,-2.4331,0;3.5811,-.4987,0;-3.1824,-1.5202,0;-1.7801,-2.5419,0;2.9966,.3128,0;3.1759,-1.4129,0;-2.5905,-.7078,0;-1.1881,-1.7294,0;1.9968,.2089,0;2.1761,-1.5168,0;-1.5903,-.8082,0;1.5815,-.7064,0;;-1.308,.9518,0;-2.6758,3.2165,0;-2.4675,2.2385,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;.5868,-.8097,0;-3.627,3.5252,0;-1.9329,3.886,0;-2.2592,1.2604,0;-3.0686,-2.8373,0;4.0784,-.447,0;-3.6796,-1.468,0;-1.578,-2.9992,0;3.2012,.769,0;3.4699,-1.8174,0;-2.7946,-.2513,0;-.6911,-1.7838,0;1.7046,.6146,0;1.9735,-1.9739,0;-2.9565,2.1343,0;-1.9785,2.3426,0;.3829,-1.2663,0;-2.0371,4.375,0;
Duplicates	ChEBI194268
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194268.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194268.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194268.sdf