CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197194_p0 (2540049)

Formula C₂₀H₂₃N₅O₃S

MW 413.49

InChIKey KJUFXUQVLSGTAS-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.07

logP 2.704

PSA 116.21

MR 114.252

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.42551

PM7_Total_Energy_ev -4758.71575

PM7_Electronic_Energy_ev -41976.3219

PM7_Dipole_Debye 4.90525

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.764

PM7_LUMO_Energy_ev -1.067

PM7_COSMO_Area_square_ang 391.61

PM7_COSMO_Volue_cubic_ang 489.2

PM7_Electron_Affinity_ev 1.067

PM7_Ionization_Energy_ev 8.764

PM7_Energy_Gap_ev 7.697

PM7_Global_Hardness_ev 3.8485

PM7_Global_Softness_ev 0.2598414966870209

PM7_Chemical_Potential_ev -4.9155

PM7_Electronigativity_ev 4.9155

PM7_Back_Donation_Energy_ev -0.962125

PM7_Electrophilicity_ev 3.1391633428608547

OPENEYE_Name ~{N}'-acetyl-6-(morpholinomethyl)-5-(p-tolyl)imidazo[2,1-b]thiazole-3-carbohydrazide

SMILES c1cc(ccc1c2c(nc3n2c(cs3)C(=O)NNC(=O)C)CN4CCOCC4)C

Canonical_SMILES CC(=O)NNC(=O)c1csc2n1c(c1ccc(cc1)C)c(n2)CN1CCOCC1

InChI 1/C20H23N5O3S/c1-13-3-5-15(6-4-13)18-16(11-24-7-9-28-10-8-24)21-20-25(18)17(12-29-20)19(27)23-22-14(2)26/h3-6,12H,7-11H2,1-2H3,(H,22,26)(H,23,27)/f/h22-23H

InChI_3D 1S/C20H23N5O3S/c1-13-3-5-15(6-4-13)18-16(11-24-7-9-28-10-8-24)21-20-25(18)17(12-29-20)19(27)23-22-14(2)26/h3-6,12H,7-11H2,1-2H3,(H,22,26)(H,23,27)

AuxInfo 1/1/N:18,19,3,4,1,2,14,15,16,17,20,10,6,13,5,8,11,7,12,9,21,25,24,23,22,27,26,28,29/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;;d10;s11;;;;s14;s15;s6;s13;s8;s8d9;s7s9s11;s14s15s20;s12;s13s24;d12;d13;s16s17;s9s10;s1;s2;s3;s4;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s24;s25;/rC:-.7088,-1.9621,0;.9388,-2.5057,0;-1.0238,-2.9167,0;.6238,-3.4603,0;.2709,-1.7614,0;-.3591,-3.6706,0;.5842,-.8118,0;;1.5413,.493,0;3.0782,-.0149,0;2.4863,-.821,0;3.0186,-2.4881,0;5.277,-3.8664,0;-2.5014,-.8562,0;-2.4935,.8788,0;-3.5066,-.8516,0;-3.4987,.8834,0;-.6724,-4.6202,0;5.5812,-4.819,0;-1,.0045,0;.5915,.8064,0;1.5367,-.5071,0;-2,.0091,0;3.9957,-2.7009,0;4.2999,-3.6535,0;2.3457,-3.2278,0;5.9499,-3.1267,0;-4.0104,.0182,0;2.4944,.797,0;-1.0412,-1.5885,0;1.4282,-2.4033,0;-1.5136,-3.0169,0;.9578,-3.8324,0;3.5782,-.0174,0;-2.032,-1.0284,0;-2.59,-1.3482,0;-2.5776,1.3717,0;-2.0226,1.0468,0;-3.421,-1.3442,0;-3.9766,-1.0223,0;-3.9671,1.0584,0;-3.4087,1.3752,0;-1.1472,-4.4636,0;-.1976,-4.7769,0;-.8291,-5.0951,0;6.0575,-4.6669,0;5.1049,-4.9711,0;5.7333,-5.2953,0;-1.0023,-.4955,0;-.9977,.5045,0;4.3322,-2.3311,0;3.9635,-4.0234,0;

Duplicates CHEMBL5197194_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197194_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197194_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197194_p0.sdf

Formula	C₂₀H₂₃N₅O₃S
MW	413.49
InChIKey	KJUFXUQVLSGTAS-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.07
logP	2.704
PSA	116.21
MR	114.252
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.42551
PM7_Total_Energy_ev	-4758.71575
PM7_Electronic_Energy_ev	-41976.3219
PM7_Dipole_Debye	4.90525
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.764
PM7_LUMO_Energy_ev	-1.067
PM7_COSMO_Area_square_ang	391.61
PM7_COSMO_Volue_cubic_ang	489.2
PM7_Electron_Affinity_ev	1.067
PM7_Ionization_Energy_ev	8.764
PM7_Energy_Gap_ev	7.697
PM7_Global_Hardness_ev	3.8485
PM7_Global_Softness_ev	0.2598414966870209
PM7_Chemical_Potential_ev	-4.9155
PM7_Electronigativity_ev	4.9155
PM7_Back_Donation_Energy_ev	-0.962125
PM7_Electrophilicity_ev	3.1391633428608547
OPENEYE_Name	~{N}'-acetyl-6-(morpholinomethyl)-5-(p-tolyl)imidazo[2,1-b]thiazole-3-carbohydrazide
SMILES	c1cc(ccc1c2c(nc3n2c(cs3)C(=O)NNC(=O)C)CN4CCOCC4)C
Canonical_SMILES	CC(=O)NNC(=O)c1csc2n1c(c1ccc(cc1)C)c(n2)CN1CCOCC1
InChI	1/C20H23N5O3S/c1-13-3-5-15(6-4-13)18-16(11-24-7-9-28-10-8-24)21-20-25(18)17(12-29-20)19(27)23-22-14(2)26/h3-6,12H,7-11H2,1-2H3,(H,22,26)(H,23,27)/f/h22-23H
InChI_3D	1S/C20H23N5O3S/c1-13-3-5-15(6-4-13)18-16(11-24-7-9-28-10-8-24)21-20-25(18)17(12-29-20)19(27)23-22-14(2)26/h3-6,12H,7-11H2,1-2H3,(H,22,26)(H,23,27)
AuxInfo	1/1/N:18,19,3,4,1,2,14,15,16,17,20,10,6,13,5,8,11,7,12,9,21,25,24,23,22,27,26,28,29/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;;d10;s11;;;;s14;s15;s6;s13;s8;s8d9;s7s9s11;s14s15s20;s12;s13s24;d12;d13;s16s17;s9s10;s1;s2;s3;s4;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s24;s25;/rC:-.7088,-1.9621,0;.9388,-2.5057,0;-1.0238,-2.9167,0;.6238,-3.4603,0;.2709,-1.7614,0;-.3591,-3.6706,0;.5842,-.8118,0;;1.5413,.493,0;3.0782,-.0149,0;2.4863,-.821,0;3.0186,-2.4881,0;5.277,-3.8664,0;-2.5014,-.8562,0;-2.4935,.8788,0;-3.5066,-.8516,0;-3.4987,.8834,0;-.6724,-4.6202,0;5.5812,-4.819,0;-1,.0045,0;.5915,.8064,0;1.5367,-.5071,0;-2,.0091,0;3.9957,-2.7009,0;4.2999,-3.6535,0;2.3457,-3.2278,0;5.9499,-3.1267,0;-4.0104,.0182,0;2.4944,.797,0;-1.0412,-1.5885,0;1.4282,-2.4033,0;-1.5136,-3.0169,0;.9578,-3.8324,0;3.5782,-.0174,0;-2.032,-1.0284,0;-2.59,-1.3482,0;-2.5776,1.3717,0;-2.0226,1.0468,0;-3.421,-1.3442,0;-3.9766,-1.0223,0;-3.9671,1.0584,0;-3.4087,1.3752,0;-1.1472,-4.4636,0;-.1976,-4.7769,0;-.8291,-5.0951,0;6.0575,-4.6669,0;5.1049,-4.9711,0;5.7333,-5.2953,0;-1.0023,-.4955,0;-.9977,.5045,0;4.3322,-2.3311,0;3.9635,-4.0234,0;
Duplicates	CHEMBL5197194_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197194_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197194_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197194_p0.sdf