CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185891_p7 (2527710)

Formula C₂₁H₃₀N₅O₂S

MW 416.56

InChIKey WAVVLOXOOREGMY-QUOIUDLFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.9

logP 3.2172

PSA 107.01

MR 126.312

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 123.04509

PM7_Total_Energy_ev -4676.12495

PM7_Electronic_Energy_ev -38328.06342

PM7_Dipole_Debye 13.19794

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.191

PM7_LUMO_Energy_ev -3.874

PM7_COSMO_Area_square_ang 456.41

PM7_COSMO_Volue_cubic_ang 512.93

PM7_Electron_Affinity_ev 3.874

PM7_Ionization_Energy_ev 11.191

PM7_Energy_Gap_ev 7.317

PM7_Global_Hardness_ev 3.6585

PM7_Global_Softness_ev 0.2733360666940003

PM7_Chemical_Potential_ev -7.5325

PM7_Electronigativity_ev 7.5325

PM7_Back_Donation_Energy_ev -0.914625

PM7_Electrophilicity_ev 7.754346897635643

OPENEYE_Name 2-[4-[(2-acetamidothiazol-5-yl)methyl]piperazin-1-ium-1-yl]-~{N}-(4-isopropylphenyl)acetamide

SMILES c1cc(ccc1C(C)C)NC(=O)C[NH+]2CCN(CC2)Cc3cnc(s3)NC(=O)C

Canonical_SMILES O=C(Nc1ccc(cc1)C(C)C)C[NH+]1CCN(CC1)Cc1cnc(s1)NC(=O)C

InChI 1/C21H29N5O2S/c1-15(2)17-4-6-18(7-5-17)24-20(28)14-26-10-8-25(9-11-26)13-19-12-22-21(29-19)23-16(3)27/h4-7,12,15H,8-11,13-14H2,1-3H3,(H,24,28)(H,22,23,27)/p+1/fC21H30N5O2S/h23-24,26H/q+1

InChI_3D 1S/C21H29N5O2S/c1-15(2)17-4-6-18(7-5-17)24-20(28)14-26-10-8-25(9-11-26)13-19-12-22-21(29-19)23-16(3)27/h4-7,12,15H,8-11,13-14H2,1-3H3,(H,24,28)(H,22,23,27)/p+1

AuxInfo 1/1/N:17,18,16,1,2,3,4,12,13,14,15,5,19,20,21,10,6,7,8,11,9,22,26,25,23,24,27,28,29/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCNNN+NNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;;;;;s12;s13;s10;;;s8;s11;s6s17s18;s5d9;s12s13s19;s14s15s20;s7s11;s9s10;d10;d11;s8s9;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s25;s26;s24;/rC:4.5813,5.9191,0;3.2544,7.0369,0;3.9337,5.1504,0;2.6068,6.2682,0;.0566,-3.0829,0;4.2384,6.8585,0;2.9432,5.321,0;.8674,-2.4976,0;1.3673,-4.0381,0;1.5454,-5.761,0;2.6391,3.6158,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.1318,-6.571,0;6.1307,7.5527,0;4.6011,8.8412,0;.8674,-1.4976,0;1.9949,2.851,0;5.3659,8.1969,0;.3657,-4.0354,0;.8674,-.4976,0;.8674,1.5126,0;2.2989,4.5562,0;1.9537,-4.8481,0;.5507,-5.8638,0;3.6236,3.4403,0;1.6784,-3.0831,0;5.0737,5.8321,0;3.085,7.5074,0;4.1052,4.6807,0;2.1148,6.3574,0;-.4187,-2.9276,0;-.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;1.7268,-6.8642,0;2.5368,-6.2778,0;2.425,-6.976,0;5.8085,7.1703,0;6.4528,7.9351,0;6.5131,7.2305,0;4.9232,9.2236,0;4.2789,8.4588,0;4.2187,9.1633,0;.3674,-1.4976,0;1.3674,-1.4976,0;2.3773,2.5289,0;1.6125,3.1731,0;5.688,8.5793,0;1.8067,4.6439,0;2.451,-4.7967,0;.5453,1.895,0;

Duplicates CHEMBL5185891_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185891_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185891_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185891_p7.sdf

Formula	C₂₁H₃₀N₅O₂S
MW	416.56
InChIKey	WAVVLOXOOREGMY-QUOIUDLFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.9
logP	3.2172
PSA	107.01
MR	126.312
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	123.04509
PM7_Total_Energy_ev	-4676.12495
PM7_Electronic_Energy_ev	-38328.06342
PM7_Dipole_Debye	13.19794
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.191
PM7_LUMO_Energy_ev	-3.874
PM7_COSMO_Area_square_ang	456.41
PM7_COSMO_Volue_cubic_ang	512.93
PM7_Electron_Affinity_ev	3.874
PM7_Ionization_Energy_ev	11.191
PM7_Energy_Gap_ev	7.317
PM7_Global_Hardness_ev	3.6585
PM7_Global_Softness_ev	0.2733360666940003
PM7_Chemical_Potential_ev	-7.5325
PM7_Electronigativity_ev	7.5325
PM7_Back_Donation_Energy_ev	-0.914625
PM7_Electrophilicity_ev	7.754346897635643
OPENEYE_Name	2-[4-[(2-acetamidothiazol-5-yl)methyl]piperazin-1-ium-1-yl]-~{N}-(4-isopropylphenyl)acetamide
SMILES	c1cc(ccc1C(C)C)NC(=O)C[NH+]2CCN(CC2)Cc3cnc(s3)NC(=O)C
Canonical_SMILES	O=C(Nc1ccc(cc1)C(C)C)C[NH+]1CCN(CC1)Cc1cnc(s1)NC(=O)C
InChI	1/C21H29N5O2S/c1-15(2)17-4-6-18(7-5-17)24-20(28)14-26-10-8-25(9-11-26)13-19-12-22-21(29-19)23-16(3)27/h4-7,12,15H,8-11,13-14H2,1-3H3,(H,24,28)(H,22,23,27)/p+1/fC21H30N5O2S/h23-24,26H/q+1
InChI_3D	1S/C21H29N5O2S/c1-15(2)17-4-6-18(7-5-17)24-20(28)14-26-10-8-25(9-11-26)13-19-12-22-21(29-19)23-16(3)27/h4-7,12,15H,8-11,13-14H2,1-3H3,(H,24,28)(H,22,23,27)/p+1
AuxInfo	1/1/N:17,18,16,1,2,3,4,12,13,14,15,5,19,20,21,10,6,7,8,11,9,22,26,25,23,24,27,28,29/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCNNN+NNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;;;;;s12;s13;s10;;;s8;s11;s6s17s18;s5d9;s12s13s19;s14s15s20;s7s11;s9s10;d10;d11;s8s9;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s25;s26;s24;/rC:4.5813,5.9191,0;3.2544,7.0369,0;3.9337,5.1504,0;2.6068,6.2682,0;.0566,-3.0829,0;4.2384,6.8585,0;2.9432,5.321,0;.8674,-2.4976,0;1.3673,-4.0381,0;1.5454,-5.761,0;2.6391,3.6158,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.1318,-6.571,0;6.1307,7.5527,0;4.6011,8.8412,0;.8674,-1.4976,0;1.9949,2.851,0;5.3659,8.1969,0;.3657,-4.0354,0;.8674,-.4976,0;.8674,1.5126,0;2.2989,4.5562,0;1.9537,-4.8481,0;.5507,-5.8638,0;3.6236,3.4403,0;1.6784,-3.0831,0;5.0737,5.8321,0;3.085,7.5074,0;4.1052,4.6807,0;2.1148,6.3574,0;-.4187,-2.9276,0;-.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;1.7268,-6.8642,0;2.5368,-6.2778,0;2.425,-6.976,0;5.8085,7.1703,0;6.4528,7.9351,0;6.5131,7.2305,0;4.9232,9.2236,0;4.2789,8.4588,0;4.2187,9.1633,0;.3674,-1.4976,0;1.3674,-1.4976,0;2.3773,2.5289,0;1.6125,3.1731,0;5.688,8.5793,0;1.8067,4.6439,0;2.451,-4.7967,0;.5453,1.895,0;
Duplicates	CHEMBL5185891_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185891_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185891_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185891_p7.sdf