CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110326 (11160)

Formula C₁₉H₂₂N₄O₄S

MW 402.47

InChIKey KLAAVZDZGONJEH-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.04

logP 4.7338

PSA 142.12

MR 110.565

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.96246

PM7_Total_Energy_ev -4730.44474

PM7_Electronic_Energy_ev -39321.32362

PM7_Dipole_Debye 3.86362

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.993

PM7_LUMO_Energy_ev -0.724

PM7_COSMO_Area_square_ang 396.63

PM7_COSMO_Volue_cubic_ang 468.18

PM7_Electron_Affinity_ev 0.724

PM7_Ionization_Energy_ev 7.993

PM7_Energy_Gap_ev 7.269

PM7_Global_Hardness_ev 3.6345

PM7_Global_Softness_ev 0.27514100976750583

PM7_Chemical_Potential_ev -4.3585

PM7_Electronigativity_ev 4.3585

PM7_Back_Donation_Energy_ev -0.908625

PM7_Electrophilicity_ev 2.613361156967946

OPENEYE_Name 5-[2-hydrazino-4-(3,4,5-trimethoxyphenyl)thiazol-5-yl]-2-methoxy-aniline

SMILES c1cc(c(cc1c2c(nc(s2)NN)c3cc(c(c(c3)OC)OC)OC)N)OC

Canonical_SMILES NNc1nc(c(s1)c1ccc(c(c1)N)OC)c1cc(OC)c(c(c1)OC)OC

InChI 1/C19H22N4O4S/c1-24-13-6-5-10(7-12(13)20)18-16(22-19(23-21)28-18)11-8-14(25-2)17(27-4)15(9-11)26-3/h5-9H,20-21H2,1-4H3,(H,22,23)/f/h23H

InChI_3D 1S/C19H22N4O4S/c1-24-13-6-5-10(7-12(13)20)18-16(22-19(23-21)28-18)11-8-14(25-2)17(27-4)15(9-11)26-3/h5-9H,20-21H2,1-4H3,(H,22,23)

AuxInfo 1/1/N:16,17,18,19,1,2,3,4,5,6,7,8,9,10,11,13,12,14,15,21,22,20,23,24,25,26,27,28/E:(2,3)(8,9)(14,15)(25,26)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s3;s2d8;s4;d5;d10s11;s7;s6d13;;;;;;s13d15;s8;;s15s22;s9s16;s10s17;s11s18;s12s19;s14s15;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s21;s22;s22;s23;/rC:-2.1765,2.4707,0;-3.1326,2.781,0;-2.712,.8204,0;-.1807,-1.7212,0;-1.583,-.6995,0;-1.9711,1.492,0;-.5889,-.8082,0;-3.6681,1.1307,0;-3.8833,2.1125,0;-.7726,-2.5336,0;-2.1749,-1.5119,0;-1.7727,-2.4331,0;;-.3065,.9519,0;1.3131,.9519,0;-5.0428,3.3993,0;.6303,-3.5494,0;-3.7602,-2.2097,0;-1.956,-4.1554,0;1.0014,0,0;-4.4091,.4591,0;2.4738,2.2375,0;2.2646,1.2597,0;-4.8345,2.4212,0;-.3644,-3.4465,0;-3.1689,-1.4032,0;-2.3616,-3.2414,0;.5007,1.5426,0;-1.8046,2.8049,0;-3.2353,3.2703,0;-2.6072,.3316,0;.3166,-1.7734,0;-1.7851,-.2422,0;-4.5537,3.5034,0;-5.5318,3.2951,0;-5.1469,3.8883,0;.6818,-3.0521,0;.5789,-4.0468,0;1.1277,-3.6009,0;-3.3569,-2.5053,0;-4.1634,-1.914,0;-4.0558,-2.6129,0;-2.4131,-4.3582,0;-1.7533,-4.6125,0;-1.499,-3.9527,0;-4.8851,.612,0;-4.3035,-.0296,0;2.1026,2.5726,0;2.9495,2.3914,0;2.6357,.9246,0;

Duplicates CHEMBL110326

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110326.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110326.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110326.sdf

Formula	C₁₉H₂₂N₄O₄S
MW	402.47
InChIKey	KLAAVZDZGONJEH-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.04
logP	4.7338
PSA	142.12
MR	110.565
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.96246
PM7_Total_Energy_ev	-4730.44474
PM7_Electronic_Energy_ev	-39321.32362
PM7_Dipole_Debye	3.86362
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.993
PM7_LUMO_Energy_ev	-0.724
PM7_COSMO_Area_square_ang	396.63
PM7_COSMO_Volue_cubic_ang	468.18
PM7_Electron_Affinity_ev	0.724
PM7_Ionization_Energy_ev	7.993
PM7_Energy_Gap_ev	7.269
PM7_Global_Hardness_ev	3.6345
PM7_Global_Softness_ev	0.27514100976750583
PM7_Chemical_Potential_ev	-4.3585
PM7_Electronigativity_ev	4.3585
PM7_Back_Donation_Energy_ev	-0.908625
PM7_Electrophilicity_ev	2.613361156967946
OPENEYE_Name	5-[2-hydrazino-4-(3,4,5-trimethoxyphenyl)thiazol-5-yl]-2-methoxy-aniline
SMILES	c1cc(c(cc1c2c(nc(s2)NN)c3cc(c(c(c3)OC)OC)OC)N)OC
Canonical_SMILES	NNc1nc(c(s1)c1ccc(c(c1)N)OC)c1cc(OC)c(c(c1)OC)OC
InChI	1/C19H22N4O4S/c1-24-13-6-5-10(7-12(13)20)18-16(22-19(23-21)28-18)11-8-14(25-2)17(27-4)15(9-11)26-3/h5-9H,20-21H2,1-4H3,(H,22,23)/f/h23H
InChI_3D	1S/C19H22N4O4S/c1-24-13-6-5-10(7-12(13)20)18-16(22-19(23-21)28-18)11-8-14(25-2)17(27-4)15(9-11)26-3/h5-9H,20-21H2,1-4H3,(H,22,23)
AuxInfo	1/1/N:16,17,18,19,1,2,3,4,5,6,7,8,9,10,11,13,12,14,15,21,22,20,23,24,25,26,27,28/E:(2,3)(8,9)(14,15)(25,26)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s3;s2d8;s4;d5;d10s11;s7;s6d13;;;;;;s13d15;s8;;s15s22;s9s16;s10s17;s11s18;s12s19;s14s15;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s21;s22;s22;s23;/rC:-2.1765,2.4707,0;-3.1326,2.781,0;-2.712,.8204,0;-.1807,-1.7212,0;-1.583,-.6995,0;-1.9711,1.492,0;-.5889,-.8082,0;-3.6681,1.1307,0;-3.8833,2.1125,0;-.7726,-2.5336,0;-2.1749,-1.5119,0;-1.7727,-2.4331,0;;-.3065,.9519,0;1.3131,.9519,0;-5.0428,3.3993,0;.6303,-3.5494,0;-3.7602,-2.2097,0;-1.956,-4.1554,0;1.0014,0,0;-4.4091,.4591,0;2.4738,2.2375,0;2.2646,1.2597,0;-4.8345,2.4212,0;-.3644,-3.4465,0;-3.1689,-1.4032,0;-2.3616,-3.2414,0;.5007,1.5426,0;-1.8046,2.8049,0;-3.2353,3.2703,0;-2.6072,.3316,0;.3166,-1.7734,0;-1.7851,-.2422,0;-4.5537,3.5034,0;-5.5318,3.2951,0;-5.1469,3.8883,0;.6818,-3.0521,0;.5789,-4.0468,0;1.1277,-3.6009,0;-3.3569,-2.5053,0;-4.1634,-1.914,0;-4.0558,-2.6129,0;-2.4131,-4.3582,0;-1.7533,-4.6125,0;-1.499,-3.9527,0;-4.8851,.612,0;-4.3035,-.0296,0;2.1026,2.5726,0;2.9495,2.3914,0;2.6357,.9246,0;
Duplicates	CHEMBL110326
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110326.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110326.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110326.sdf