CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186930_p0 (2528813)

Formula C₂₂H₂₇N₅O₃S

MW 441.55

InChIKey HPOAISNIRUZDOQ-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 3

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 1.93

logP 3.4842

PSA 116.21

MR 123.866

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.24412

PM7_Total_Energy_ev -5058.59312

PM7_Electronic_Energy_ev -46749.39191

PM7_Dipole_Debye 5.01053

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.751

PM7_LUMO_Energy_ev -1.047

PM7_COSMO_Area_square_ang 422.83

PM7_COSMO_Volue_cubic_ang 534.31

PM7_Electron_Affinity_ev 1.047

PM7_Ionization_Energy_ev 8.751

PM7_Energy_Gap_ev 7.704

PM7_Global_Hardness_ev 3.852

PM7_Global_Softness_ev 0.25960539979231567

PM7_Chemical_Potential_ev -4.899

PM7_Electronigativity_ev 4.899

PM7_Back_Donation_Energy_ev -0.963

PM7_Electrophilicity_ev 3.1152908878504673

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

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

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

InChI 1/C22H27N5O3S/c1-3-4-19(28)24-25-21(29)18-14-31-22-23-17(13-26-9-11-30-12-10-26)20(27(18)22)16-7-5-15(2)6-8-16/h5-8,14H,3-4,9-13H2,1-2H3,(H,24,28)(H,25,29)/f/h24-25H

InChI_3D 1S/C22H27N5O3S/c1-3-4-19(28)24-25-21(29)18-14-31-22-23-17(13-26-9-11-30-12-10-26)20(27(18)22)16-7-5-15(2)6-8-16/h5-8,14H,3-4,9-13H2,1-2H3,(H,24,28)(H,25,29)

AuxInfo 1/1/N:19,18,22,21,3,4,1,2,14,15,16,17,20,10,6,5,8,11,13,7,12,9,23,27,26,25,24,29,28,30,31/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;;d10;s11;;;;s14;s15;s6;;s8;s13;s19s21;s8d9;s7s9s11;s14s15s20;s12;s13s26;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;s21;s21;s22;s22;s26;s27;/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;6.1896,-6.7242,0;-1,.0045,0;5.5812,-4.819,0;5.8854,-5.7716,0;.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;6.6659,-6.5721,0;5.7133,-6.8763,0;6.3417,-7.2005,0;-1.0023,-.4955,0;-.9977,.5045,0;6.0575,-4.6669,0;5.1049,-4.9711,0;5.4091,-5.9237,0;6.3617,-5.6195,0;4.3322,-2.3311,0;3.9635,-4.0234,0;

Duplicates CHEMBL5186930_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186930_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186930_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186930_p0.sdf

Formula	C₂₂H₂₇N₅O₃S
MW	441.55
InChIKey	HPOAISNIRUZDOQ-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	3
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	1.93
logP	3.4842
PSA	116.21
MR	123.866
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.24412
PM7_Total_Energy_ev	-5058.59312
PM7_Electronic_Energy_ev	-46749.39191
PM7_Dipole_Debye	5.01053
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.751
PM7_LUMO_Energy_ev	-1.047
PM7_COSMO_Area_square_ang	422.83
PM7_COSMO_Volue_cubic_ang	534.31
PM7_Electron_Affinity_ev	1.047
PM7_Ionization_Energy_ev	8.751
PM7_Energy_Gap_ev	7.704
PM7_Global_Hardness_ev	3.852
PM7_Global_Softness_ev	0.25960539979231567
PM7_Chemical_Potential_ev	-4.899
PM7_Electronigativity_ev	4.899
PM7_Back_Donation_Energy_ev	-0.963
PM7_Electrophilicity_ev	3.1152908878504673
OPENEYE_Name	~{N}'-butanoyl-6-(morpholinomethyl)-5-(p-tolyl)imidazo[2,1-b]thiazole-3-carbohydrazide
SMILES	c1cc(ccc1c2c(nc3n2c(cs3)C(=O)NNC(=O)CCC)CN4CCOCC4)C
Canonical_SMILES	CCCC(=O)NNC(=O)c1csc2n1c(c1ccc(cc1)C)c(n2)CN1CCOCC1
InChI	1/C22H27N5O3S/c1-3-4-19(28)24-25-21(29)18-14-31-22-23-17(13-26-9-11-30-12-10-26)20(27(18)22)16-7-5-15(2)6-8-16/h5-8,14H,3-4,9-13H2,1-2H3,(H,24,28)(H,25,29)/f/h24-25H
InChI_3D	1S/C22H27N5O3S/c1-3-4-19(28)24-25-21(29)18-14-31-22-23-17(13-26-9-11-30-12-10-26)20(27(18)22)16-7-5-15(2)6-8-16/h5-8,14H,3-4,9-13H2,1-2H3,(H,24,28)(H,25,29)
AuxInfo	1/1/N:19,18,22,21,3,4,1,2,14,15,16,17,20,10,6,5,8,11,13,7,12,9,23,27,26,25,24,29,28,30,31/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;;d10;s11;;;;s14;s15;s6;;s8;s13;s19s21;s8d9;s7s9s11;s14s15s20;s12;s13s26;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;s21;s21;s22;s22;s26;s27;/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;6.1896,-6.7242,0;-1,.0045,0;5.5812,-4.819,0;5.8854,-5.7716,0;.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;6.6659,-6.5721,0;5.7133,-6.8763,0;6.3417,-7.2005,0;-1.0023,-.4955,0;-.9977,.5045,0;6.0575,-4.6669,0;5.1049,-4.9711,0;5.4091,-5.9237,0;6.3617,-5.6195,0;4.3322,-2.3311,0;3.9635,-4.0234,0;
Duplicates	CHEMBL5186930_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186930_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186930_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186930_p0.sdf