CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190784_p7 (2533043)

Formula C₁₈H₂₄N₅O₂S

MW 374.48

InChIKey AGGGEMZOONSLOS-CYMWKURXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 8

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 0.82

logP 2.0938

PSA 107.01

MR 111.732

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 143.05204

PM7_Total_Energy_ev -4226.05868

PM7_Electronic_Energy_ev -32517.65642

PM7_Dipole_Debye 14.34353

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.214

PM7_LUMO_Energy_ev -3.945

PM7_COSMO_Area_square_ang 403.25

PM7_COSMO_Volue_cubic_ang 448.45

PM7_Electron_Affinity_ev 3.945

PM7_Ionization_Energy_ev 11.214

PM7_Energy_Gap_ev 7.269

PM7_Global_Hardness_ev 3.6345

PM7_Global_Softness_ev 0.27514100976750583

PM7_Chemical_Potential_ev -7.5795

PM7_Electronigativity_ev 7.5795

PM7_Back_Donation_Energy_ev -0.908625

PM7_Electrophilicity_ev 7.903263206768469

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

SMILES c1ccc(cc1)NC(=O)C[NH+]2CCN(CC2)Cc3cnc(s3)NC(=O)C

Canonical_SMILES O=C(Nc1ccccc1)C[NH+]1CCN(CC1)Cc1cnc(s1)NC(=O)C

InChI 1/C18H23N5O2S/c1-14(24)20-18-19-11-16(26-18)12-22-7-9-23(10-8-22)13-17(25)21-15-5-3-2-4-6-15/h2-6,11H,7-10,12-13H2,1H3,(H,21,25)(H,19,20,24)/p+1/fC18H24N5O2S/h20-21,23H/q+1

InChI_3D 1S/C18H23N5O2S/c1-14(24)20-18-19-11-16(26-18)12-22-7-9-23(10-8-22)13-17(25)21-15-5-3-2-4-6-15/h2-6,11H,7-10,12-13H2,1H3,(H,21,25)(H,19,20,24)/p+1

AuxInfo 1/1/N:16,1,2,3,4,5,12,13,14,15,6,17,18,10,7,8,11,9,19,23,22,20,21,24,25,26/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCNNN+NNOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;;;;;;s12;s13;s10;s8;s11;s6d9;s12s13s17;s14s15s18;s7s11;s9s10;d10;d11;s8s9;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s22;s23;s21;/rC:-3.8283,5.7426,0;-2.8443,5.921,0;-4.1712,4.8032,0;-2.1967,5.1523,0;-3.5236,4.0345,0;.0566,-3.0829,0;-2.5331,4.2051,0;.8674,-2.4976,0;1.3673,-4.0381,0;1.5454,-5.761,0;-.9043,3.6158,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.1318,-6.571,0;.8674,-1.4976,0;-.2601,2.851,0;.3657,-4.0354,0;.8674,-.4976,0;.8674,1.5126,0;-1.8888,3.4403,0;1.9537,-4.8481,0;.5507,-5.8638,0;-.5641,4.5562,0;1.6784,-3.0831,0;-4.1504,6.125,0;-2.6749,6.3915,0;-4.6636,4.7162,0;-1.7047,5.2415,0;-3.6951,3.5648,0;-.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;.3674,-1.4976,0;1.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;-2.0589,2.9701,0;2.451,-4.7967,0;1.1895,1.895,0;

Duplicates CHEMBL5190784_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190784_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190784_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190784_p7.sdf

Formula	C₁₈H₂₄N₅O₂S
MW	374.48
InChIKey	AGGGEMZOONSLOS-CYMWKURXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	8
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	0.82
logP	2.0938
PSA	107.01
MR	111.732
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	143.05204
PM7_Total_Energy_ev	-4226.05868
PM7_Electronic_Energy_ev	-32517.65642
PM7_Dipole_Debye	14.34353
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.214
PM7_LUMO_Energy_ev	-3.945
PM7_COSMO_Area_square_ang	403.25
PM7_COSMO_Volue_cubic_ang	448.45
PM7_Electron_Affinity_ev	3.945
PM7_Ionization_Energy_ev	11.214
PM7_Energy_Gap_ev	7.269
PM7_Global_Hardness_ev	3.6345
PM7_Global_Softness_ev	0.27514100976750583
PM7_Chemical_Potential_ev	-7.5795
PM7_Electronigativity_ev	7.5795
PM7_Back_Donation_Energy_ev	-0.908625
PM7_Electrophilicity_ev	7.903263206768469
OPENEYE_Name	2-[4-[(2-acetamidothiazol-5-yl)methyl]piperazin-1-ium-1-yl]-~{N}-phenyl-acetamide
SMILES	c1ccc(cc1)NC(=O)C[NH+]2CCN(CC2)Cc3cnc(s3)NC(=O)C
Canonical_SMILES	O=C(Nc1ccccc1)C[NH+]1CCN(CC1)Cc1cnc(s1)NC(=O)C
InChI	1/C18H23N5O2S/c1-14(24)20-18-19-11-16(26-18)12-22-7-9-23(10-8-22)13-17(25)21-15-5-3-2-4-6-15/h2-6,11H,7-10,12-13H2,1H3,(H,21,25)(H,19,20,24)/p+1/fC18H24N5O2S/h20-21,23H/q+1
InChI_3D	1S/C18H23N5O2S/c1-14(24)20-18-19-11-16(26-18)12-22-7-9-23(10-8-22)13-17(25)21-15-5-3-2-4-6-15/h2-6,11H,7-10,12-13H2,1H3,(H,21,25)(H,19,20,24)/p+1
AuxInfo	1/1/N:16,1,2,3,4,5,12,13,14,15,6,17,18,10,7,8,11,9,19,23,22,20,21,24,25,26/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCNNN+NNOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;;;;;;s12;s13;s10;s8;s11;s6d9;s12s13s17;s14s15s18;s7s11;s9s10;d10;d11;s8s9;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s22;s23;s21;/rC:-3.8283,5.7426,0;-2.8443,5.921,0;-4.1712,4.8032,0;-2.1967,5.1523,0;-3.5236,4.0345,0;.0566,-3.0829,0;-2.5331,4.2051,0;.8674,-2.4976,0;1.3673,-4.0381,0;1.5454,-5.761,0;-.9043,3.6158,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.1318,-6.571,0;.8674,-1.4976,0;-.2601,2.851,0;.3657,-4.0354,0;.8674,-.4976,0;.8674,1.5126,0;-1.8888,3.4403,0;1.9537,-4.8481,0;.5507,-5.8638,0;-.5641,4.5562,0;1.6784,-3.0831,0;-4.1504,6.125,0;-2.6749,6.3915,0;-4.6636,4.7162,0;-1.7047,5.2415,0;-3.6951,3.5648,0;-.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;.3674,-1.4976,0;1.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;-2.0589,2.9701,0;2.451,-4.7967,0;1.1895,1.895,0;
Duplicates	CHEMBL5190784_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190784_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190784_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190784_p7.sdf