CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197958_p0 (2540864)

Formula C₂₁H₂₄N₆O₂S

MW 424.52

InChIKey ZDLLWPWVSMIZGM-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.91

logP 2.4278

PSA 118.7

MR 126.07

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.59199

PM7_Total_Energy_ev -4786.45226

PM7_Electronic_Energy_ev -38832.68948

PM7_Dipole_Debye 9.51249

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.841

PM7_LUMO_Energy_ev -1.127

PM7_COSMO_Area_square_ang 442.35

PM7_COSMO_Volue_cubic_ang 496.18

PM7_Electron_Affinity_ev 1.127

PM7_Ionization_Energy_ev 8.841

PM7_Energy_Gap_ev 7.714

PM7_Global_Hardness_ev 3.857

PM7_Global_Softness_ev 0.25926886180969666

PM7_Chemical_Potential_ev -4.984

PM7_Electronigativity_ev 4.984

PM7_Back_Donation_Energy_ev -0.96425

PM7_Electrophilicity_ev 3.220152450090744

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

SMILES c1cc2cc(ccc2nc1)NC(=O)CN3CCN(CC3)Cc4cnc(s4)NC(=O)C

Canonical_SMILES O=C(Nc1ccc2c(c1)cccn2)CN1CCN(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)/f/h24-25H

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)

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:54nCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-6.1644,-5.509,0;1.7371,0,0;1.7414,1.0089,0;;-6.0644,-4.514,0;-7.648,-4.8537,0;-9.0525,-3.8401,0;-.8638,-1.5013,0;-4.338,-2.5115,0;-3.4684,-4.0126,0;-3.4683,-2.0076,0;-2.5987,-3.5088,0;-10.0473,-3.7387,0;-5.1991,-4.0127,0;-1.7291,-2.0025,0;2.6125,1.5125,0;-7.1436,-5.719,0;-4.3338,-3.5115,0;-2.5944,-2.5038,0;-.8653,-.5013,0;-8.6428,-4.7523,0;-8.4673,-3.0292,0;.0029,-2,0;-6.9775,-4.1057,0;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;-5.7918,-5.8424,0;-4.8302,-2.5999,0;-4.5102,-2.042,0;-3.1468,-4.3954,0;-3.79,-4.3955,0;-3.791,-1.6257,0;-3.149,-1.6229,0;-2.1061,-3.4231,0;-2.4279,-3.9787,0;-10.098,-4.2361,0;-9.9966,-3.2413,0;-10.5447,-3.688,0;-5.4497,-3.5801,0;-4.9485,-4.4454,0;-1.4785,-2.4352,0;-1.9798,-1.5699,0;-1.2987,-.2519,0;-8.9354,-5.1577,0;

Duplicates CHEMBL5197958_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197958_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197958_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197958_p0.sdf

Formula	C₂₁H₂₄N₆O₂S
MW	424.52
InChIKey	ZDLLWPWVSMIZGM-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.91
logP	2.4278
PSA	118.7
MR	126.07
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.59199
PM7_Total_Energy_ev	-4786.45226
PM7_Electronic_Energy_ev	-38832.68948
PM7_Dipole_Debye	9.51249
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.841
PM7_LUMO_Energy_ev	-1.127
PM7_COSMO_Area_square_ang	442.35
PM7_COSMO_Volue_cubic_ang	496.18
PM7_Electron_Affinity_ev	1.127
PM7_Ionization_Energy_ev	8.841
PM7_Energy_Gap_ev	7.714
PM7_Global_Hardness_ev	3.857
PM7_Global_Softness_ev	0.25926886180969666
PM7_Chemical_Potential_ev	-4.984
PM7_Electronigativity_ev	4.984
PM7_Back_Donation_Energy_ev	-0.96425
PM7_Electrophilicity_ev	3.220152450090744
OPENEYE_Name	2-[4-[(2-acetamidothiazol-5-yl)methyl]piperazin-1-yl]-~{N}-(6-quinolyl)acetamide
SMILES	c1cc2cc(ccc2nc1)NC(=O)CN3CCN(CC3)Cc4cnc(s4)NC(=O)C
Canonical_SMILES	O=C(Nc1ccc2c(c1)cccn2)CN1CCN(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)/f/h24-25H
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)
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:54nCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-6.1644,-5.509,0;1.7371,0,0;1.7414,1.0089,0;;-6.0644,-4.514,0;-7.648,-4.8537,0;-9.0525,-3.8401,0;-.8638,-1.5013,0;-4.338,-2.5115,0;-3.4684,-4.0126,0;-3.4683,-2.0076,0;-2.5987,-3.5088,0;-10.0473,-3.7387,0;-5.1991,-4.0127,0;-1.7291,-2.0025,0;2.6125,1.5125,0;-7.1436,-5.719,0;-4.3338,-3.5115,0;-2.5944,-2.5038,0;-.8653,-.5013,0;-8.6428,-4.7523,0;-8.4673,-3.0292,0;.0029,-2,0;-6.9775,-4.1057,0;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;-5.7918,-5.8424,0;-4.8302,-2.5999,0;-4.5102,-2.042,0;-3.1468,-4.3954,0;-3.79,-4.3955,0;-3.791,-1.6257,0;-3.149,-1.6229,0;-2.1061,-3.4231,0;-2.4279,-3.9787,0;-10.098,-4.2361,0;-9.9966,-3.2413,0;-10.5447,-3.688,0;-5.4497,-3.5801,0;-4.9485,-4.4454,0;-1.4785,-2.4352,0;-1.9798,-1.5699,0;-1.2987,-.2519,0;-8.9354,-5.1577,0;
Duplicates	CHEMBL5197958_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197958_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197958_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197958_p0.sdf