CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199329_t0 (2542287)

Formula C₁₅H₁₄N₄O₃S

MW 330.36

InChIKey MJXHEGKAYSIUKM-XQMQJMAZNA-N

Entry_Date 2023-10-01

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 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.14

logP 2.8771

PSA 118.34

MR 86.1314

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.91369

PM7_Total_Energy_ev -3836.47746

PM7_Electronic_Energy_ev -25128.26086

PM7_Dipole_Debye 5.36487

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.96

PM7_LUMO_Energy_ev -1.024

PM7_COSMO_Area_square_ang 348.07

PM7_COSMO_Volue_cubic_ang 370

PM7_Electron_Affinity_ev 1.024

PM7_Ionization_Energy_ev 8.96

PM7_Energy_Gap_ev 7.936

PM7_Global_Hardness_ev 3.968

PM7_Global_Softness_ev 0.25201612903225806

PM7_Chemical_Potential_ev -4.992

PM7_Electronigativity_ev 4.992

PM7_Back_Donation_Energy_ev -0.992

PM7_Electrophilicity_ev 3.1401290322580646

OPENEYE_Name 2-[[5-(2-furyl)-4~{H}-1,2,4-triazol-3-yl]sulfanyl]-~{N}-(3-methoxyphenyl)acetamide

SMILES c1cc(cc(c1)OC)NC(=O)CSc2nnc([nH]2)c3ccco3

Canonical_SMILES COc1cccc(c1)NC(=O)CSc1nnc([nH]1)c1ccco1

InChI 1/C15H14N4O3S/c1-21-11-5-2-4-10(8-11)16-13(20)9-23-15-17-14(18-19-15)12-6-3-7-22-12/h2-8H,9H2,1H3,(H,16,20)(H,17,18,19)/f/h16-17H

InChI_3D 1S/C15H14N4O3S/c1-21-11-5-2-4-10(8-11)16-13(20)9-23-15-17-14(18-19-15)12-6-3-7-22-12/h2-8H,9H2,1H3,(H,16,20)(H,17,18,19)

AuxInfo 1/1/N:14,1,2,3,4,5,7,6,15,8,9,10,13,11,12,19,18,16,17,20,22,21,23/F:m/rA:37nCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHH/rB:;d1;s1;s2;;d2;s3d6;d4s6;d5;s10;;;;s13;d11;d12s16;s11s12;s8s13;d13;s7s10;s9s14;s12s15;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s18;s19;/rC:-5.9769,-2.0849,0;1.898,-1.7644,0;-5.2311,-1.4187,0;-5.769,-3.0684,0;1.5884,-.8119,0;-4.0715,-2.7094,0;1.0877,-2.3501,0;-4.2795,-1.7259,0;-4.8152,-3.3856,0;.5868,-.8097,0;;-1.308,.9518,0;-3.7449,-.0784,0;-5.3521,-5.0323,0;-3.0021,.591,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;-3.5366,-1.0565,0;-4.6961,.2302,0;.2762,-1.7651,0;-4.6083,-4.364,0;-2.2592,1.2604,0;-6.4521,-1.9292,0;2.3734,-1.9194,0;-5.3346,-.9295,0;-6.1419,-3.4014,0;1.8827,-.4077,0;-3.5957,-2.863,0;1.088,-2.8501,0;-5.6863,-4.6604,0;-5.018,-5.4042,0;-5.7241,-5.3665,0;-3.3368,.9624,0;-2.6673,.2196,0;-1.2959,-.4041,0;-3.061,-1.2108,0;

Duplicates CHEMBL5199329_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199329_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199329_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199329_t0.sdf

Formula	C₁₅H₁₄N₄O₃S
MW	330.36
InChIKey	MJXHEGKAYSIUKM-XQMQJMAZNA-N
Entry_Date	2023-10-01
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	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.14
logP	2.8771
PSA	118.34
MR	86.1314
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.91369
PM7_Total_Energy_ev	-3836.47746
PM7_Electronic_Energy_ev	-25128.26086
PM7_Dipole_Debye	5.36487
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.96
PM7_LUMO_Energy_ev	-1.024
PM7_COSMO_Area_square_ang	348.07
PM7_COSMO_Volue_cubic_ang	370
PM7_Electron_Affinity_ev	1.024
PM7_Ionization_Energy_ev	8.96
PM7_Energy_Gap_ev	7.936
PM7_Global_Hardness_ev	3.968
PM7_Global_Softness_ev	0.25201612903225806
PM7_Chemical_Potential_ev	-4.992
PM7_Electronigativity_ev	4.992
PM7_Back_Donation_Energy_ev	-0.992
PM7_Electrophilicity_ev	3.1401290322580646
OPENEYE_Name	2-[[5-(2-furyl)-4~{H}-1,2,4-triazol-3-yl]sulfanyl]-~{N}-(3-methoxyphenyl)acetamide
SMILES	c1cc(cc(c1)OC)NC(=O)CSc2nnc([nH]2)c3ccco3
Canonical_SMILES	COc1cccc(c1)NC(=O)CSc1nnc([nH]1)c1ccco1
InChI	1/C15H14N4O3S/c1-21-11-5-2-4-10(8-11)16-13(20)9-23-15-17-14(18-19-15)12-6-3-7-22-12/h2-8H,9H2,1H3,(H,16,20)(H,17,18,19)/f/h16-17H
InChI_3D	1S/C15H14N4O3S/c1-21-11-5-2-4-10(8-11)16-13(20)9-23-15-17-14(18-19-15)12-6-3-7-22-12/h2-8H,9H2,1H3,(H,16,20)(H,17,18,19)
AuxInfo	1/1/N:14,1,2,3,4,5,7,6,15,8,9,10,13,11,12,19,18,16,17,20,22,21,23/F:m/rA:37nCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHH/rB:;d1;s1;s2;;d2;s3d6;d4s6;d5;s10;;;;s13;d11;d12s16;s11s12;s8s13;d13;s7s10;s9s14;s12s15;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s18;s19;/rC:-5.9769,-2.0849,0;1.898,-1.7644,0;-5.2311,-1.4187,0;-5.769,-3.0684,0;1.5884,-.8119,0;-4.0715,-2.7094,0;1.0877,-2.3501,0;-4.2795,-1.7259,0;-4.8152,-3.3856,0;.5868,-.8097,0;;-1.308,.9518,0;-3.7449,-.0784,0;-5.3521,-5.0323,0;-3.0021,.591,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;-3.5366,-1.0565,0;-4.6961,.2302,0;.2762,-1.7651,0;-4.6083,-4.364,0;-2.2592,1.2604,0;-6.4521,-1.9292,0;2.3734,-1.9194,0;-5.3346,-.9295,0;-6.1419,-3.4014,0;1.8827,-.4077,0;-3.5957,-2.863,0;1.088,-2.8501,0;-5.6863,-4.6604,0;-5.018,-5.4042,0;-5.7241,-5.3665,0;-3.3368,.9624,0;-2.6673,.2196,0;-1.2959,-.4041,0;-3.061,-1.2108,0;
Duplicates	CHEMBL5199329_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199329_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199329_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199329_t0.sdf