CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193577_t0 (2536087)

Formula C₁₆H₁₆N₄O₄S

MW 360.39

InChIKey HZJUOEXAOROJPA-JLGFQASFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2

logP 2.8857

PSA 127.57

MR 92.6234

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.3897

PM7_Total_Energy_ev -4281.25337

PM7_Electronic_Energy_ev -29768.17911

PM7_Dipole_Debye 5.40847

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.394

PM7_LUMO_Energy_ev -0.924

PM7_COSMO_Area_square_ang 373.75

PM7_COSMO_Volue_cubic_ang 401.33

PM7_Electron_Affinity_ev 0.924

PM7_Ionization_Energy_ev 8.394

PM7_Energy_Gap_ev 7.47

PM7_Global_Hardness_ev 3.735

PM7_Global_Softness_ev 0.2677376171352075

PM7_Chemical_Potential_ev -4.659

PM7_Electronigativity_ev 4.659

PM7_Back_Donation_Energy_ev -0.93375

PM7_Electrophilicity_ev 2.9057939759036144

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

SMILES c1cc(oc1)c2nnc([nH]2)SCC(=O)Nc3cc(ccc3OC)OC

Canonical_SMILES COc1ccc(cc1NC(=O)CSc1nnc([nH]1)c1ccco1)OC

InChI 1/C16H16N4O4S/c1-22-10-5-6-12(23-2)11(8-10)17-14(21)9-25-16-18-15(19-20-16)13-4-3-7-24-13/h3-8H,9H2,1-2H3,(H,17,21)(H,18,19,20)/f/h17-18H

InChI_3D 1S/C16H16N4O4S/c1-22-10-5-6-12(23-2)11(8-10)17-14(21)9-25-16-18-15(19-20-16)13-4-3-7-24-13/h3-8H,9H2,1-2H3,(H,17,21)(H,18,19,20)

AuxInfo 1/1/N:14,15,1,4,2,3,6,5,16,8,7,9,10,13,11,12,20,19,17,18,21,23,24,22,25/F:m/rA:41nCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHH/rB:;d2;s1;;d1;s5;s2d5;s3d7;d4;s10;;;;;s13;d11;d12s17;s11s12;s7s13;d13;s6s10;s8s14;s9s15;s12s16;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s19;s20;/rC:1.898,-1.7644,0;-5.763,-3.0749,0;-5.9753,-2.0924,0;1.5884,-.8119,0;-4.0672,-2.7085,0;1.0877,-2.3501,0;-4.2795,-1.7259,0;-4.81,-3.378,0;-5.2346,-1.4129,0;.5868,-.8097,0;;-1.308,.9518,0;-3.7449,-.0784,0;-5.3397,-5.027,0;-6.3979,-.1297,0;-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;-4.5988,-4.3554,0;-5.4458,-.4355,0;-2.2592,1.2604,0;2.3734,-1.9194,0;-6.133,-3.4113,0;-6.4518,-1.9409,0;1.8827,-.4077,0;-3.5914,-2.8621,0;1.088,-2.8501,0;-5.6755,-4.6566,0;-5.0039,-5.3975,0;-5.7102,-5.3628,0;-6.5508,-.6057,0;-6.245,.3464,0;-6.874,.0233,0;-2.6673,.2196,0;-3.3368,.9624,0;-1.2959,-.4041,0;-3.061,-1.2108,0;

Duplicates CHEMBL5193577_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193577_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193577_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193577_t0.sdf

Formula	C₁₆H₁₆N₄O₄S
MW	360.39
InChIKey	HZJUOEXAOROJPA-JLGFQASFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2
logP	2.8857
PSA	127.57
MR	92.6234
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.3897
PM7_Total_Energy_ev	-4281.25337
PM7_Electronic_Energy_ev	-29768.17911
PM7_Dipole_Debye	5.40847
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.394
PM7_LUMO_Energy_ev	-0.924
PM7_COSMO_Area_square_ang	373.75
PM7_COSMO_Volue_cubic_ang	401.33
PM7_Electron_Affinity_ev	0.924
PM7_Ionization_Energy_ev	8.394
PM7_Energy_Gap_ev	7.47
PM7_Global_Hardness_ev	3.735
PM7_Global_Softness_ev	0.2677376171352075
PM7_Chemical_Potential_ev	-4.659
PM7_Electronigativity_ev	4.659
PM7_Back_Donation_Energy_ev	-0.93375
PM7_Electrophilicity_ev	2.9057939759036144
OPENEYE_Name	~{N}-(2,5-dimethoxyphenyl)-2-[[5-(2-furyl)-4~{H}-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES	c1cc(oc1)c2nnc([nH]2)SCC(=O)Nc3cc(ccc3OC)OC
Canonical_SMILES	COc1ccc(cc1NC(=O)CSc1nnc([nH]1)c1ccco1)OC
InChI	1/C16H16N4O4S/c1-22-10-5-6-12(23-2)11(8-10)17-14(21)9-25-16-18-15(19-20-16)13-4-3-7-24-13/h3-8H,9H2,1-2H3,(H,17,21)(H,18,19,20)/f/h17-18H
InChI_3D	1S/C16H16N4O4S/c1-22-10-5-6-12(23-2)11(8-10)17-14(21)9-25-16-18-15(19-20-16)13-4-3-7-24-13/h3-8H,9H2,1-2H3,(H,17,21)(H,18,19,20)
AuxInfo	1/1/N:14,15,1,4,2,3,6,5,16,8,7,9,10,13,11,12,20,19,17,18,21,23,24,22,25/F:m/rA:41nCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHH/rB:;d2;s1;;d1;s5;s2d5;s3d7;d4;s10;;;;;s13;d11;d12s17;s11s12;s7s13;d13;s6s10;s8s14;s9s15;s12s16;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s19;s20;/rC:1.898,-1.7644,0;-5.763,-3.0749,0;-5.9753,-2.0924,0;1.5884,-.8119,0;-4.0672,-2.7085,0;1.0877,-2.3501,0;-4.2795,-1.7259,0;-4.81,-3.378,0;-5.2346,-1.4129,0;.5868,-.8097,0;;-1.308,.9518,0;-3.7449,-.0784,0;-5.3397,-5.027,0;-6.3979,-.1297,0;-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;-4.5988,-4.3554,0;-5.4458,-.4355,0;-2.2592,1.2604,0;2.3734,-1.9194,0;-6.133,-3.4113,0;-6.4518,-1.9409,0;1.8827,-.4077,0;-3.5914,-2.8621,0;1.088,-2.8501,0;-5.6755,-4.6566,0;-5.0039,-5.3975,0;-5.7102,-5.3628,0;-6.5508,-.6057,0;-6.245,.3464,0;-6.874,.0233,0;-2.6673,.2196,0;-3.3368,.9624,0;-1.2959,-.4041,0;-3.061,-1.2108,0;
Duplicates	CHEMBL5193577_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193577_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193577_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193577_t0.sdf