CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189350_p0 (2531415)

Formula C₁₆H₁₆N₄O₃S

MW 344.39

InChIKey POIGZKSRWCRMSW-VEWCPZSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 42

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 1.71

logP 3.0242

PSA 112.97

MR 90.6089

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.25674

PM7_Total_Energy_ev -3986.60485

PM7_Electronic_Energy_ev -30875.84006

PM7_Dipole_Debye 5.47318

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.749

PM7_LUMO_Energy_ev -1.074

PM7_COSMO_Area_square_ang 323.7

PM7_COSMO_Volue_cubic_ang 399.76

PM7_Electron_Affinity_ev 1.074

PM7_Ionization_Energy_ev 8.749

PM7_Energy_Gap_ev 7.675

PM7_Global_Hardness_ev 3.8375

PM7_Global_Softness_ev 0.26058631921824105

PM7_Chemical_Potential_ev -4.9115

PM7_Electronigativity_ev 4.9115

PM7_Back_Donation_Energy_ev -0.959375

PM7_Electrophilicity_ev 3.14304003257329

OPENEYE_Name 5-(4-methoxyphenyl)-~{N}'-propanoyl-imidazo[2,1-b]thiazole-3-carbohydrazide

SMILES c1cc(ccc1c2cnc3n2c(cs3)C(=O)NNC(=O)CC)OC

Canonical_SMILES CCC(=O)NNC(=O)c1csc2n1c(cn2)c1ccc(cc1)OC

InChI 1/C16H16N4O3S/c1-3-14(21)18-19-15(22)13-9-24-16-17-8-12(20(13)16)10-4-6-11(23-2)7-5-10/h4-9H,3H2,1-2H3,(H,18,21)(H,19,22)/f/h18-19H

InChI_3D 1S/C16H16N4O3S/c1-3-14(21)18-19-15(22)13-9-24-16-17-8-12(20(13)16)10-4-6-11(23-2)7-5-10/h4-9H,3H2,1-2H3,(H,18,21)(H,19,22)

AuxInfo 1/1/N:14,15,16,1,2,3,4,5,10,6,7,8,11,13,12,9,17,20,19,18,22,21,23,24/E:(4,5)(6,7)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;;d10;s11;;;;s13s14;s5d9;s8s9s11;s12;s13s19;d12;d13;s7s15;s9s10;s1;s2;s3;s4;s5;s10;s14;s14;s14;s15;s15;s15;s16;s16;s19;s20;/rC:.7038,-3.2179,0;-.9438,-2.6743,0;.3888,-4.1725,0;-1.2588,-3.6289,0;;.0359,-2.4737,0;-.5941,-4.3828,0;.5842,-.8118,0;1.5413,.493,0;3.0782,-.0149,0;2.4863,-.821,0;2.7905,-1.7736,0;5.0488,-3.152,0;5.6572,-5.0572,0;-.2417,-6.0787,0;5.353,-4.1046,0;.5915,.8064,0;1.5367,-.5071,0;3.7676,-1.9865,0;4.0718,-2.9391,0;2.1176,-2.5134,0;5.7217,-2.4122,0;-.9074,-5.3325,0;2.4944,.797,0;1.1932,-3.1155,0;-1.2762,-2.3007,0;.7228,-4.5446,0;-1.7486,-3.7292,0;-.5,.0023,0;3.5782,-.0174,0;6.1335,-4.9051,0;5.1809,-5.2093,0;5.8093,-5.5335,0;-.6147,-6.4115,0;.1314,-5.7458,0;.0912,-6.4517,0;5.8293,-3.9525,0;4.8767,-4.2567,0;4.104,-1.6166,0;3.7353,-3.309,0;

Duplicates CHEMBL5189350_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189350_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189350_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189350_p0.sdf

Formula	C₁₆H₁₆N₄O₃S
MW	344.39
InChIKey	POIGZKSRWCRMSW-VEWCPZSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	42
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	1.71
logP	3.0242
PSA	112.97
MR	90.6089
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.25674
PM7_Total_Energy_ev	-3986.60485
PM7_Electronic_Energy_ev	-30875.84006
PM7_Dipole_Debye	5.47318
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.749
PM7_LUMO_Energy_ev	-1.074
PM7_COSMO_Area_square_ang	323.7
PM7_COSMO_Volue_cubic_ang	399.76
PM7_Electron_Affinity_ev	1.074
PM7_Ionization_Energy_ev	8.749
PM7_Energy_Gap_ev	7.675
PM7_Global_Hardness_ev	3.8375
PM7_Global_Softness_ev	0.26058631921824105
PM7_Chemical_Potential_ev	-4.9115
PM7_Electronigativity_ev	4.9115
PM7_Back_Donation_Energy_ev	-0.959375
PM7_Electrophilicity_ev	3.14304003257329
OPENEYE_Name	5-(4-methoxyphenyl)-~{N}'-propanoyl-imidazo[2,1-b]thiazole-3-carbohydrazide
SMILES	c1cc(ccc1c2cnc3n2c(cs3)C(=O)NNC(=O)CC)OC
Canonical_SMILES	CCC(=O)NNC(=O)c1csc2n1c(cn2)c1ccc(cc1)OC
InChI	1/C16H16N4O3S/c1-3-14(21)18-19-15(22)13-9-24-16-17-8-12(20(13)16)10-4-6-11(23-2)7-5-10/h4-9H,3H2,1-2H3,(H,18,21)(H,19,22)/f/h18-19H
InChI_3D	1S/C16H16N4O3S/c1-3-14(21)18-19-15(22)13-9-24-16-17-8-12(20(13)16)10-4-6-11(23-2)7-5-10/h4-9H,3H2,1-2H3,(H,18,21)(H,19,22)
AuxInfo	1/1/N:14,15,16,1,2,3,4,5,10,6,7,8,11,13,12,9,17,20,19,18,22,21,23,24/E:(4,5)(6,7)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;;d10;s11;;;;s13s14;s5d9;s8s9s11;s12;s13s19;d12;d13;s7s15;s9s10;s1;s2;s3;s4;s5;s10;s14;s14;s14;s15;s15;s15;s16;s16;s19;s20;/rC:.7038,-3.2179,0;-.9438,-2.6743,0;.3888,-4.1725,0;-1.2588,-3.6289,0;;.0359,-2.4737,0;-.5941,-4.3828,0;.5842,-.8118,0;1.5413,.493,0;3.0782,-.0149,0;2.4863,-.821,0;2.7905,-1.7736,0;5.0488,-3.152,0;5.6572,-5.0572,0;-.2417,-6.0787,0;5.353,-4.1046,0;.5915,.8064,0;1.5367,-.5071,0;3.7676,-1.9865,0;4.0718,-2.9391,0;2.1176,-2.5134,0;5.7217,-2.4122,0;-.9074,-5.3325,0;2.4944,.797,0;1.1932,-3.1155,0;-1.2762,-2.3007,0;.7228,-4.5446,0;-1.7486,-3.7292,0;-.5,.0023,0;3.5782,-.0174,0;6.1335,-4.9051,0;5.1809,-5.2093,0;5.8093,-5.5335,0;-.6147,-6.4115,0;.1314,-5.7458,0;.0912,-6.4517,0;5.8293,-3.9525,0;4.8767,-4.2567,0;4.104,-1.6166,0;3.7353,-3.309,0;
Duplicates	CHEMBL5189350_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189350_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189350_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189350_p0.sdf