CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193577_t1 (2536088)

Formula C₁₆H₁₆N₄O₄S

MW 360.39

InChIKey HZJUOEXAOROJPA-FQFUPTBWNA-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 -27.9646

PM7_Total_Energy_ev -4281.13735

PM7_Electronic_Energy_ev -29824.6795

PM7_Dipole_Debye 5.97865

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.291

PM7_LUMO_Energy_ev -0.872

PM7_COSMO_Area_square_ang 372.43

PM7_COSMO_Volue_cubic_ang 401.32

PM7_Electron_Affinity_ev 0.872

PM7_Ionization_Energy_ev 8.291

PM7_Energy_Gap_ev 7.419

PM7_Global_Hardness_ev 3.7095

PM7_Global_Softness_ev 0.2695781102574471

PM7_Chemical_Potential_ev -4.5815

PM7_Electronigativity_ev 4.5815

PM7_Back_Donation_Energy_ev -0.927375

PM7_Electrophilicity_ev 2.8292414408949993

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

SMILES c1cc(oc1)c2[nH]nc(n2)SCC(=O)Nc3cc(ccc3OC)OC

Canonical_SMILES COc1ccc(cc1NC(=O)CSc1n[nH]c(n1)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/h17,19H

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;s11;d12s17;d11s12;s7s13;d13;s6s10;s8s14;s9s15;s12s16;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s17;s20;/rC:-2.5731,.3076,0;7.2801,-.3224,0;6.8728,-1.2414,0;-1.7618,-.2796,0;5.6938,.3805,0;-2.2634,1.2583,0;5.2866,-.5385,0;6.6885,.4839,0;5.874,-1.3541,0;-.9512,.3086,0;;1.308,-.9518,0;3.8841,-1.5549,0;6.5045,2.2061,0;6.0581,-3.0764,0;2.8895,-1.6582,0;.8073,.5908,0;1.6198,0,0;.3065,-.9518,0;4.2919,-.6418,0;4.4709,-2.3646,0;-1.263,1.2636,0;7.0937,1.3982,0;5.4689,-2.2684,0;1.8948,-1.7615,0;-3.0486,.1529,0;7.7772,-.2686,0;7.1686,-1.6445,0;-1.7615,-.7796,0;5.3998,.7849,0;-2.5581,1.6622,0;6.1005,1.9115,0;6.9085,2.5007,0;6.2099,2.6101,0;6.4621,-2.7818,0;5.6541,-3.371,0;6.3527,-3.4804,0;2.8378,-1.1609,0;2.9411,-2.1555,0;.8065,1.0908,0;3.9985,-.237,0;

Duplicates CHEMBL5193577_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193577_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193577_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193577_t1.sdf

Formula	C₁₆H₁₆N₄O₄S
MW	360.39
InChIKey	HZJUOEXAOROJPA-FQFUPTBWNA-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	-27.9646
PM7_Total_Energy_ev	-4281.13735
PM7_Electronic_Energy_ev	-29824.6795
PM7_Dipole_Debye	5.97865
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.291
PM7_LUMO_Energy_ev	-0.872
PM7_COSMO_Area_square_ang	372.43
PM7_COSMO_Volue_cubic_ang	401.32
PM7_Electron_Affinity_ev	0.872
PM7_Ionization_Energy_ev	8.291
PM7_Energy_Gap_ev	7.419
PM7_Global_Hardness_ev	3.7095
PM7_Global_Softness_ev	0.2695781102574471
PM7_Chemical_Potential_ev	-4.5815
PM7_Electronigativity_ev	4.5815
PM7_Back_Donation_Energy_ev	-0.927375
PM7_Electrophilicity_ev	2.8292414408949993
OPENEYE_Name	~{N}-(2,5-dimethoxyphenyl)-2-[[5-(2-furyl)-1~{H}-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES	c1cc(oc1)c2[nH]nc(n2)SCC(=O)Nc3cc(ccc3OC)OC
Canonical_SMILES	COc1ccc(cc1NC(=O)CSc1n[nH]c(n1)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/h17,19H
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;s11;d12s17;d11s12;s7s13;d13;s6s10;s8s14;s9s15;s12s16;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s17;s20;/rC:-2.5731,.3076,0;7.2801,-.3224,0;6.8728,-1.2414,0;-1.7618,-.2796,0;5.6938,.3805,0;-2.2634,1.2583,0;5.2866,-.5385,0;6.6885,.4839,0;5.874,-1.3541,0;-.9512,.3086,0;;1.308,-.9518,0;3.8841,-1.5549,0;6.5045,2.2061,0;6.0581,-3.0764,0;2.8895,-1.6582,0;.8073,.5908,0;1.6198,0,0;.3065,-.9518,0;4.2919,-.6418,0;4.4709,-2.3646,0;-1.263,1.2636,0;7.0937,1.3982,0;5.4689,-2.2684,0;1.8948,-1.7615,0;-3.0486,.1529,0;7.7772,-.2686,0;7.1686,-1.6445,0;-1.7615,-.7796,0;5.3998,.7849,0;-2.5581,1.6622,0;6.1005,1.9115,0;6.9085,2.5007,0;6.2099,2.6101,0;6.4621,-2.7818,0;5.6541,-3.371,0;6.3527,-3.4804,0;2.8378,-1.1609,0;2.9411,-2.1555,0;.8065,1.0908,0;3.9985,-.237,0;
Duplicates	CHEMBL5193577_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193577_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193577_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193577_t1.sdf