CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197958_p7 (2540865)

Formula C₂₁H₂₅N₆O₂S

MW 425.53

InChIKey ZDLLWPWVSMIZGM-DLVFJZRLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.91

logP 2.642

PSA 119.9

MR 127.033

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 176.75508

PM7_Total_Energy_ev -4793.73533

PM7_Electronic_Energy_ev -38648.63474

PM7_Dipole_Debye 14.55697

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.219

PM7_LUMO_Energy_ev -3.981

PM7_COSMO_Area_square_ang 444.83

PM7_COSMO_Volue_cubic_ang 499.19

PM7_Electron_Affinity_ev 3.981

PM7_Ionization_Energy_ev 11.219

PM7_Energy_Gap_ev 7.238

PM7_Global_Hardness_ev 3.619

PM7_Global_Softness_ev 0.27631942525559544

PM7_Chemical_Potential_ev -7.6

PM7_Electronigativity_ev 7.6

PM7_Back_Donation_Energy_ev -0.90475

PM7_Electrophilicity_ev 7.980105001381597

OPENEYE_Name 2-[4-[(2-acetamidothiazol-5-yl)methyl]piperazin-1-ium-1-yl]-~{N}-(6-quinolyl)acetamide

SMILES c1cc2cc(ccc2nc1)NC(=O)C[NH+]3CCN(CC3)Cc4cnc(s4)NC(=O)C

Canonical_SMILES O=C(Nc1ccc2c(c1)cccn2)C[NH+]1CCN(CC1)Cc1cnc(s1)NC(=O)C

InChI 1/C21H24N6O2S/c1-15(28)24-21-23-12-18(30-21)13-26-7-9-27(10-8-26)14-20(29)25-17-4-5-19-16(11-17)3-2-6-22-19/h2-6,11-12H,7-10,13-14H2,1H3,(H,25,29)(H,23,24,28)/p+1/fC21H25N6O2S/h24-25,27H/q+1

InChI_3D 1S/C21H24N6O2S/c1-15(28)24-21-23-12-18(30-21)13-26-7-9-27(10-8-26)14-20(29)25-17-4-5-19-16(11-17)3-2-6-22-19/h2-6,11-12H,7-10,13-14H2,1H3,(H,25,29)(H,23,24,28)/p+1

AuxInfo 1/1/N:19,1,2,4,3,6,15,16,17,18,5,7,20,21,13,8,10,11,9,14,12,22,23,27,26,24,25,28,29,30/E:(7,8)(9,10)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;s2s5;s3d8;s4d5;d7;;;;;;s15;s16;s13;s11;s14;d6s9;s7d12;s15s16s20;s17s18s21;s10s14;s12s13;d13;d14;s11s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s26;s27;s25;/rC:3.4805,-.0073,0;2.6039,-.5053,0;.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;3.4848,1.0014,0;-7.9099,-2.8781,0;1.7371,0,0;1.7414,1.0089,0;;-7.1923,-2.1816,0;-8.6223,-1.4211,0;-9.0434,.259,0;-.8638,-1.5013,0;-4.5819,-1.7623,0;-4.8839,-3.4706,0;-3.5921,-1.9373,0;-3.8941,-3.6456,0;-9.739,.9774,0;-6.2076,-2.3557,0;-1.7291,-2.0025,0;2.6125,1.5125,0;-8.794,-2.4079,0;-5.2229,-2.5298,0;-3.2434,-2.8798,0;-.8653,-.5013,0;-9.3179,-.7027,0;-8.0734,.5021,0;.0029,-2,0;-7.6277,-1.281,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;3.9191,1.2491,0;-7.8397,-3.3732,0;-5.0152,-1.5129,0;-4.4111,-1.2923,0;-4.8846,-3.9706,0;-5.3765,-3.5563,0;-3.5928,-1.4373,0;-3.1,-1.8488,0;-3.4622,-3.8974,0;-4.0663,-4.115,0;-9.3797,1.3252,0;-10.0982,.6296,0;-10.0868,1.3367,0;-6.1206,-1.8633,0;-6.2947,-2.848,0;-1.4785,-2.4352,0;-1.9798,-1.5699,0;-1.2987,-.2519,0;-9.8029,-.8242,0;-2.9229,-3.2635,0;

Duplicates CHEMBL5197958_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197958_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197958_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197958_p7.sdf

Formula	C₂₁H₂₅N₆O₂S
MW	425.53
InChIKey	ZDLLWPWVSMIZGM-DLVFJZRLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.91
logP	2.642
PSA	119.9
MR	127.033
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	176.75508
PM7_Total_Energy_ev	-4793.73533
PM7_Electronic_Energy_ev	-38648.63474
PM7_Dipole_Debye	14.55697
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.219
PM7_LUMO_Energy_ev	-3.981
PM7_COSMO_Area_square_ang	444.83
PM7_COSMO_Volue_cubic_ang	499.19
PM7_Electron_Affinity_ev	3.981
PM7_Ionization_Energy_ev	11.219
PM7_Energy_Gap_ev	7.238
PM7_Global_Hardness_ev	3.619
PM7_Global_Softness_ev	0.27631942525559544
PM7_Chemical_Potential_ev	-7.6
PM7_Electronigativity_ev	7.6
PM7_Back_Donation_Energy_ev	-0.90475
PM7_Electrophilicity_ev	7.980105001381597
OPENEYE_Name	2-[4-[(2-acetamidothiazol-5-yl)methyl]piperazin-1-ium-1-yl]-~{N}-(6-quinolyl)acetamide
SMILES	c1cc2cc(ccc2nc1)NC(=O)C[NH+]3CCN(CC3)Cc4cnc(s4)NC(=O)C
Canonical_SMILES	O=C(Nc1ccc2c(c1)cccn2)C[NH+]1CCN(CC1)Cc1cnc(s1)NC(=O)C
InChI	1/C21H24N6O2S/c1-15(28)24-21-23-12-18(30-21)13-26-7-9-27(10-8-26)14-20(29)25-17-4-5-19-16(11-17)3-2-6-22-19/h2-6,11-12H,7-10,13-14H2,1H3,(H,25,29)(H,23,24,28)/p+1/fC21H25N6O2S/h24-25,27H/q+1
InChI_3D	1S/C21H24N6O2S/c1-15(28)24-21-23-12-18(30-21)13-26-7-9-27(10-8-26)14-20(29)25-17-4-5-19-16(11-17)3-2-6-22-19/h2-6,11-12H,7-10,13-14H2,1H3,(H,25,29)(H,23,24,28)/p+1
AuxInfo	1/1/N:19,1,2,4,3,6,15,16,17,18,5,7,20,21,13,8,10,11,9,14,12,22,23,27,26,24,25,28,29,30/E:(7,8)(9,10)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;s2s5;s3d8;s4d5;d7;;;;;;s15;s16;s13;s11;s14;d6s9;s7d12;s15s16s20;s17s18s21;s10s14;s12s13;d13;d14;s11s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s26;s27;s25;/rC:3.4805,-.0073,0;2.6039,-.5053,0;.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;3.4848,1.0014,0;-7.9099,-2.8781,0;1.7371,0,0;1.7414,1.0089,0;;-7.1923,-2.1816,0;-8.6223,-1.4211,0;-9.0434,.259,0;-.8638,-1.5013,0;-4.5819,-1.7623,0;-4.8839,-3.4706,0;-3.5921,-1.9373,0;-3.8941,-3.6456,0;-9.739,.9774,0;-6.2076,-2.3557,0;-1.7291,-2.0025,0;2.6125,1.5125,0;-8.794,-2.4079,0;-5.2229,-2.5298,0;-3.2434,-2.8798,0;-.8653,-.5013,0;-9.3179,-.7027,0;-8.0734,.5021,0;.0029,-2,0;-7.6277,-1.281,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;3.9191,1.2491,0;-7.8397,-3.3732,0;-5.0152,-1.5129,0;-4.4111,-1.2923,0;-4.8846,-3.9706,0;-5.3765,-3.5563,0;-3.5928,-1.4373,0;-3.1,-1.8488,0;-3.4622,-3.8974,0;-4.0663,-4.115,0;-9.3797,1.3252,0;-10.0982,.6296,0;-10.0868,1.3367,0;-6.1206,-1.8633,0;-6.2947,-2.848,0;-1.4785,-2.4352,0;-1.9798,-1.5699,0;-1.2987,-.2519,0;-9.8029,-.8242,0;-2.9229,-3.2635,0;
Duplicates	CHEMBL5197958_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197958_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197958_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197958_p7.sdf