CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192455_p7 (2534841)

Formula C₂₁H₂₇N₄O₃S

MW 415.53

InChIKey RLJMUXDXJQYFNP-IOPMUHPJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 3.0855

PSA 88.75

MR 122.555

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.28158

PM7_Total_Energy_ev -4743.45272

PM7_Electronic_Energy_ev -42555.12359

PM7_Dipole_Debye 9.25565

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.389

PM7_LUMO_Energy_ev -3.722

PM7_COSMO_Area_square_ang 413.45

PM7_COSMO_Volue_cubic_ang 504.98

PM7_Electron_Affinity_ev 3.722

PM7_Ionization_Energy_ev 11.389

PM7_Energy_Gap_ev 7.667

PM7_Global_Hardness_ev 3.8335

PM7_Global_Softness_ev 0.2608582235554976

PM7_Chemical_Potential_ev -7.5555

PM7_Electronigativity_ev 7.5555

PM7_Back_Donation_Energy_ev -0.958375

PM7_Electrophilicity_ev 7.445621527324899

OPENEYE_Name ethyl 5-(4-methoxyphenyl)-6-[(4-methylpiperazin-1-ium-1-yl)methyl]imidazo[2,1-b]thiazole-3-carboxylate

SMILES c1cc(ccc1c2c(nc3n2c(cs3)C(=O)OCC)C[NH+]4CCN(CC4)C)OC

Canonical_SMILES CCOC(=O)c1csc2n1c(c1ccc(cc1)OC)c(n2)C[NH+]1CCN(CC1)C

InChI 1/C21H26N4O3S/c1-4-28-20(26)18-14-29-21-22-17(13-24-11-9-23(2)10-12-24)19(25(18)21)15-5-7-16(27-3)8-6-15/h5-8,14H,4,9-13H2,1-3H3/p+1/fC21H27N4O3S/h24H/q+1

InChI_3D 1S/C21H26N4O3S/c1-4-28-20(26)18-14-29-21-22-17(13-24-11-9-23(2)10-12-24)19(25(18)21)15-5-7-16(27-3)8-6-15/h5-8,14H,4,9-13H2,1-3H3/p+1

AuxInfo 1/1/N:17,18,19,21,1,2,3,4,13,14,15,16,20,10,5,6,8,11,7,12,9,22,24,25,23,26,27,28,29/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCNNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;;d10;s11;;;s13;s14;;;;s8;s17;s8d9;s7s9s11;s13s14s18;s15s16s20;d12;s6s19;s12s21;s9s10;s1;s2;s3;s4;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s25;/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;-3.3405,1.6531,0;-4.4642,.3314,0;-2.5748,1.0021,0;-3.6985,-.3196,0;4.376,-3.8917,0;-5.0434,1.9623,0;-.2417,-6.0787,0;-1,.0045,0;4.0718,-2.9391,0;.5915,.8064,0;1.5367,-.5071,0;-4.2815,1.3145,0;-2.75,.0125,0;2.1176,-2.5134,0;-.9074,-5.3325,0;3.7676,-1.9865,0;2.4944,.797,0;1.1932,-3.1155,0;-1.2762,-2.3007,0;.7228,-4.5446,0;-1.7486,-3.7292,0;3.5782,-.0174,0;-3.5885,2.0872,0;-2.9557,1.9723,0;-4.7174,-.0998,0;-4.9326,.5063,0;-2.3228,1.4339,0;-2.1054,.8298,0;-3.4529,-.7552,0;-4.0842,-.6378,0;4.8523,-3.7396,0;3.8997,-4.0438,0;4.5281,-4.368,0;-5.3672,1.5813,0;-4.7195,2.3432,0;-5.4243,2.2861,0;-.6147,-6.4115,0;.1314,-5.7458,0;.0912,-6.4517,0;-1.0023,-.4955,0;-.9977,.5045,0;3.5955,-3.0912,0;4.5481,-2.787,0;-2.6673,-.4806,0;

Duplicates CHEMBL5192455_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192455_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192455_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192455_p7.sdf

Formula	C₂₁H₂₇N₄O₃S
MW	415.53
InChIKey	RLJMUXDXJQYFNP-IOPMUHPJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	3.0855
PSA	88.75
MR	122.555
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.28158
PM7_Total_Energy_ev	-4743.45272
PM7_Electronic_Energy_ev	-42555.12359
PM7_Dipole_Debye	9.25565
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.389
PM7_LUMO_Energy_ev	-3.722
PM7_COSMO_Area_square_ang	413.45
PM7_COSMO_Volue_cubic_ang	504.98
PM7_Electron_Affinity_ev	3.722
PM7_Ionization_Energy_ev	11.389
PM7_Energy_Gap_ev	7.667
PM7_Global_Hardness_ev	3.8335
PM7_Global_Softness_ev	0.2608582235554976
PM7_Chemical_Potential_ev	-7.5555
PM7_Electronigativity_ev	7.5555
PM7_Back_Donation_Energy_ev	-0.958375
PM7_Electrophilicity_ev	7.445621527324899
OPENEYE_Name	ethyl 5-(4-methoxyphenyl)-6-[(4-methylpiperazin-1-ium-1-yl)methyl]imidazo[2,1-b]thiazole-3-carboxylate
SMILES	c1cc(ccc1c2c(nc3n2c(cs3)C(=O)OCC)C[NH+]4CCN(CC4)C)OC
Canonical_SMILES	CCOC(=O)c1csc2n1c(c1ccc(cc1)OC)c(n2)C[NH+]1CCN(CC1)C
InChI	1/C21H26N4O3S/c1-4-28-20(26)18-14-29-21-22-17(13-24-11-9-23(2)10-12-24)19(25(18)21)15-5-7-16(27-3)8-6-15/h5-8,14H,4,9-13H2,1-3H3/p+1/fC21H27N4O3S/h24H/q+1
InChI_3D	1S/C21H26N4O3S/c1-4-28-20(26)18-14-29-21-22-17(13-24-11-9-23(2)10-12-24)19(25(18)21)15-5-7-16(27-3)8-6-15/h5-8,14H,4,9-13H2,1-3H3/p+1
AuxInfo	1/1/N:17,18,19,21,1,2,3,4,13,14,15,16,20,10,5,6,8,11,7,12,9,22,24,25,23,26,27,28,29/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCNNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;;d10;s11;;;s13;s14;;;;s8;s17;s8d9;s7s9s11;s13s14s18;s15s16s20;d12;s6s19;s12s21;s9s10;s1;s2;s3;s4;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s25;/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;-3.3405,1.6531,0;-4.4642,.3314,0;-2.5748,1.0021,0;-3.6985,-.3196,0;4.376,-3.8917,0;-5.0434,1.9623,0;-.2417,-6.0787,0;-1,.0045,0;4.0718,-2.9391,0;.5915,.8064,0;1.5367,-.5071,0;-4.2815,1.3145,0;-2.75,.0125,0;2.1176,-2.5134,0;-.9074,-5.3325,0;3.7676,-1.9865,0;2.4944,.797,0;1.1932,-3.1155,0;-1.2762,-2.3007,0;.7228,-4.5446,0;-1.7486,-3.7292,0;3.5782,-.0174,0;-3.5885,2.0872,0;-2.9557,1.9723,0;-4.7174,-.0998,0;-4.9326,.5063,0;-2.3228,1.4339,0;-2.1054,.8298,0;-3.4529,-.7552,0;-4.0842,-.6378,0;4.8523,-3.7396,0;3.8997,-4.0438,0;4.5281,-4.368,0;-5.3672,1.5813,0;-4.7195,2.3432,0;-5.4243,2.2861,0;-.6147,-6.4115,0;.1314,-5.7458,0;.0912,-6.4517,0;-1.0023,-.4955,0;-.9977,.5045,0;3.5955,-3.0912,0;4.5481,-2.787,0;-2.6673,-.4806,0;
Duplicates	CHEMBL5192455_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192455_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192455_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192455_p7.sdf