CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189171_p7 (2531226)

Formula C₂₁H₂₄N₅OS

MW 394.51

InChIKey JJPWKYIZLQQUOF-HVRSSIKHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 4.323

PSA 103.93

MR 123.159

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 218.78025

PM7_Total_Energy_ev -4298.48342

PM7_Electronic_Energy_ev -34641.93135

PM7_Dipole_Debye 37.99849

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.858

PM7_LUMO_Energy_ev -4.087

PM7_COSMO_Area_square_ang 413.85

PM7_COSMO_Volue_cubic_ang 471.22

PM7_Electron_Affinity_ev 4.087

PM7_Ionization_Energy_ev 9.858

PM7_Energy_Gap_ev 5.771

PM7_Global_Hardness_ev 2.8855

PM7_Global_Softness_ev 0.34656038814763473

PM7_Chemical_Potential_ev -6.9725

PM7_Electronigativity_ev 6.9725

PM7_Back_Donation_Energy_ev -0.721375

PM7_Electrophilicity_ev 8.424147678045399

OPENEYE_Name [4-amino-2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]thiazol-5-yl]-phenyl-methanone

SMILES c1ccc(cc1)C(=O)c2c(nc(s2)Nc3ccc(cc3)N4CC[NH+](CC4)C)N

Canonical_SMILES C[NH+]1CCN(CC1)c1ccc(cc1)Nc1nc(c(s1)C(=O)c1ccccc1)N

InChI 1/C21H23N5OS/c1-25-11-13-26(14-12-25)17-9-7-16(8-10-17)23-21-24-20(22)19(28-21)18(27)15-5-3-2-4-6-15/h2-10H,11-14,22H2,1H3,(H,23,24)/p+1/fC21H24N5OS/h23,25H/q+1

InChI_3D 1S/C21H23N5OS/c1-25-11-13-26(14-12-25)17-9-7-16(8-10-17)23-21-24-20(22)19(28-21)18(27)15-5-3-2-4-6-15/h2-10H,11-14,22H2,1H3,(H,23,24)/p+1

AuxInfo 1/1/N:21,1,2,3,4,5,8,9,6,7,19,20,17,18,10,12,11,16,13,14,15,25,26,22,24,23,27,28/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNN+NNOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;d13;;s10s13;;;s17;s18;;s14d15;s11s17s18;s19s20s21;s14;s12s15;d16;s13s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s25;s25;s26;s24;/rC:1.4618,-9.5615,0;1.0508,-8.6498,0;2.4562,-9.6672,0;1.6402,-7.8356,0;3.0456,-8.853,0;1.7349,-1.9951,0;-.0001,-1.9951,0;1.7349,-3.0003,0;-.0001,-3.0003,0;2.6406,-7.933,0;.8674,-1.4976,0;.8674,-3.508,0;2.8187,-6.2102,0;3.3199,-5.3448,0;1.7334,-5.008,0;3.227,-7.123,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.2601,2.851,0;2.6489,-4.6015,0;.8674,-.4976,0;.8674,1.5126,0;4.3144,-5.2402,0;.8674,-4.508,0;4.2217,-7.2258,0;1.8394,-6.0068,0;1.1686,-9.9665,0;.5534,-8.5991,0;2.6597,-10.1239,0;1.4347,-7.3798,0;3.5428,-8.9059,0;2.1675,-1.7445,0;-.4328,-1.7445,0;2.1686,-3.249,0;-.4338,-3.249,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;4.5178,-4.7835,0;4.6083,-5.6448,0;.4344,-4.758,0;1.1895,1.895,0;

Duplicates CHEMBL5189171_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189171_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189171_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189171_p7.sdf

Formula	C₂₁H₂₄N₅OS
MW	394.51
InChIKey	JJPWKYIZLQQUOF-HVRSSIKHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	4.323
PSA	103.93
MR	123.159
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	218.78025
PM7_Total_Energy_ev	-4298.48342
PM7_Electronic_Energy_ev	-34641.93135
PM7_Dipole_Debye	37.99849
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.858
PM7_LUMO_Energy_ev	-4.087
PM7_COSMO_Area_square_ang	413.85
PM7_COSMO_Volue_cubic_ang	471.22
PM7_Electron_Affinity_ev	4.087
PM7_Ionization_Energy_ev	9.858
PM7_Energy_Gap_ev	5.771
PM7_Global_Hardness_ev	2.8855
PM7_Global_Softness_ev	0.34656038814763473
PM7_Chemical_Potential_ev	-6.9725
PM7_Electronigativity_ev	6.9725
PM7_Back_Donation_Energy_ev	-0.721375
PM7_Electrophilicity_ev	8.424147678045399
OPENEYE_Name	[4-amino-2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]thiazol-5-yl]-phenyl-methanone
SMILES	c1ccc(cc1)C(=O)c2c(nc(s2)Nc3ccc(cc3)N4CC[NH+](CC4)C)N
Canonical_SMILES	C[NH+]1CCN(CC1)c1ccc(cc1)Nc1nc(c(s1)C(=O)c1ccccc1)N
InChI	1/C21H23N5OS/c1-25-11-13-26(14-12-25)17-9-7-16(8-10-17)23-21-24-20(22)19(28-21)18(27)15-5-3-2-4-6-15/h2-10H,11-14,22H2,1H3,(H,23,24)/p+1/fC21H24N5OS/h23,25H/q+1
InChI_3D	1S/C21H23N5OS/c1-25-11-13-26(14-12-25)17-9-7-16(8-10-17)23-21-24-20(22)19(28-21)18(27)15-5-3-2-4-6-15/h2-10H,11-14,22H2,1H3,(H,23,24)/p+1
AuxInfo	1/1/N:21,1,2,3,4,5,8,9,6,7,19,20,17,18,10,12,11,16,13,14,15,25,26,22,24,23,27,28/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNN+NNOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;d13;;s10s13;;;s17;s18;;s14d15;s11s17s18;s19s20s21;s14;s12s15;d16;s13s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s25;s25;s26;s24;/rC:1.4618,-9.5615,0;1.0508,-8.6498,0;2.4562,-9.6672,0;1.6402,-7.8356,0;3.0456,-8.853,0;1.7349,-1.9951,0;-.0001,-1.9951,0;1.7349,-3.0003,0;-.0001,-3.0003,0;2.6406,-7.933,0;.8674,-1.4976,0;.8674,-3.508,0;2.8187,-6.2102,0;3.3199,-5.3448,0;1.7334,-5.008,0;3.227,-7.123,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.2601,2.851,0;2.6489,-4.6015,0;.8674,-.4976,0;.8674,1.5126,0;4.3144,-5.2402,0;.8674,-4.508,0;4.2217,-7.2258,0;1.8394,-6.0068,0;1.1686,-9.9665,0;.5534,-8.5991,0;2.6597,-10.1239,0;1.4347,-7.3798,0;3.5428,-8.9059,0;2.1675,-1.7445,0;-.4328,-1.7445,0;2.1686,-3.249,0;-.4338,-3.249,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;4.5178,-4.7835,0;4.6083,-5.6448,0;.4344,-4.758,0;1.1895,1.895,0;
Duplicates	CHEMBL5189171_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189171_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189171_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189171_p7.sdf