CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186853_p0 (2528723)

Formula C₁₉H₂₅N₅O₂S

MW 387.5

InChIKey COQNRGOKCACFOT-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.12

logP 2.188

PSA 105.81

MR 115.735

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.65834

PM7_Total_Energy_ev -4368.77205

PM7_Electronic_Energy_ev -34841.70716

PM7_Dipole_Debye 7.86532

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.788

PM7_LUMO_Energy_ev -0.917

PM7_COSMO_Area_square_ang 415.57

PM7_COSMO_Volue_cubic_ang 468.48

PM7_Electron_Affinity_ev 0.917

PM7_Ionization_Energy_ev 8.788

PM7_Energy_Gap_ev 7.871

PM7_Global_Hardness_ev 3.9355

PM7_Global_Softness_ev 0.25409731927328166

PM7_Chemical_Potential_ev -4.8525

PM7_Electronigativity_ev 4.8525

PM7_Back_Donation_Energy_ev -0.983875

PM7_Electrophilicity_ev 2.9915838203531955

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

SMILES c1ccc(c(c1)C)NC(=O)CN2CCN(CC2)Cc3cnc(s3)NC(=O)C

Canonical_SMILES CC(=O)Nc1ncc(s1)CN1CCN(CC1)CC(=O)Nc1ccccc1C

InChI 1/C19H25N5O2S/c1-14-5-3-4-6-17(14)22-18(26)13-24-9-7-23(8-10-24)12-16-11-20-19(27-16)21-15(2)25/h3-6,11H,7-10,12-13H2,1-2H3,(H,22,26)(H,20,21,25)/f/h21-22H

InChI_3D 1S/C19H25N5O2S/c1-14-5-3-4-6-17(14)22-18(26)13-24-9-7-23(8-10-24)12-16-11-20-19(27-16)21-15(2)25/h3-6,11H,7-10,12-13H2,1-2H3,(H,22,26)(H,20,21,25)

AuxInfo 1/1/N:16,17,1,2,3,4,12,13,14,15,5,18,19,6,10,8,7,11,9,20,24,23,21,22,25,26,27/E:(7,8)(9,10)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;;;;;;s12;s13;s6;s10;s8;s11;s5d9;s12s13s18;s14s15s19;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;s19;s19;s23;s24;/rC:1.7334,7.023,0;.8659,6.5255,0;2.6009,6.5255,0;.8659,5.5203,0;.0566,-3.0829,0;2.6009,5.5203,0;1.7334,5.0126,0;.8674,-2.4976,0;1.3673,-4.0381,0;1.5454,-5.761,0;.8674,3.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;3.4684,5.0229,0;2.1318,-6.571,0;.8674,-1.4976,0;.8674,2.5126,0;.3657,-4.0354,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,4.0126,0;1.9537,-4.8481,0;.5507,-5.8638,0;.0014,4.0126,0;1.6784,-3.0831,0;1.7334,7.523,0;.4333,6.7761,0;3.0336,6.7761,0;.4322,5.2716,0;-.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;3.2197,4.5891,0;3.7171,5.4566,0;3.9022,4.7741,0;1.7268,-6.8642,0;2.5368,-6.2778,0;2.425,-6.976,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;2.1664,3.7626,0;2.451,-4.7967,0;

Duplicates CHEMBL5186853_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186853_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186853_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186853_p0.sdf

Formula	C₁₉H₂₅N₅O₂S
MW	387.5
InChIKey	COQNRGOKCACFOT-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.12
logP	2.188
PSA	105.81
MR	115.735
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.65834
PM7_Total_Energy_ev	-4368.77205
PM7_Electronic_Energy_ev	-34841.70716
PM7_Dipole_Debye	7.86532
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.788
PM7_LUMO_Energy_ev	-0.917
PM7_COSMO_Area_square_ang	415.57
PM7_COSMO_Volue_cubic_ang	468.48
PM7_Electron_Affinity_ev	0.917
PM7_Ionization_Energy_ev	8.788
PM7_Energy_Gap_ev	7.871
PM7_Global_Hardness_ev	3.9355
PM7_Global_Softness_ev	0.25409731927328166
PM7_Chemical_Potential_ev	-4.8525
PM7_Electronigativity_ev	4.8525
PM7_Back_Donation_Energy_ev	-0.983875
PM7_Electrophilicity_ev	2.9915838203531955
OPENEYE_Name	2-[4-[(2-acetamidothiazol-5-yl)methyl]piperazin-1-yl]-~{N}-(o-tolyl)acetamide
SMILES	c1ccc(c(c1)C)NC(=O)CN2CCN(CC2)Cc3cnc(s3)NC(=O)C
Canonical_SMILES	CC(=O)Nc1ncc(s1)CN1CCN(CC1)CC(=O)Nc1ccccc1C
InChI	1/C19H25N5O2S/c1-14-5-3-4-6-17(14)22-18(26)13-24-9-7-23(8-10-24)12-16-11-20-19(27-16)21-15(2)25/h3-6,11H,7-10,12-13H2,1-2H3,(H,22,26)(H,20,21,25)/f/h21-22H
InChI_3D	1S/C19H25N5O2S/c1-14-5-3-4-6-17(14)22-18(26)13-24-9-7-23(8-10-24)12-16-11-20-19(27-16)21-15(2)25/h3-6,11H,7-10,12-13H2,1-2H3,(H,22,26)(H,20,21,25)
AuxInfo	1/1/N:16,17,1,2,3,4,12,13,14,15,5,18,19,6,10,8,7,11,9,20,24,23,21,22,25,26,27/E:(7,8)(9,10)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;;;;;;s12;s13;s6;s10;s8;s11;s5d9;s12s13s18;s14s15s19;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;s19;s19;s23;s24;/rC:1.7334,7.023,0;.8659,6.5255,0;2.6009,6.5255,0;.8659,5.5203,0;.0566,-3.0829,0;2.6009,5.5203,0;1.7334,5.0126,0;.8674,-2.4976,0;1.3673,-4.0381,0;1.5454,-5.761,0;.8674,3.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;3.4684,5.0229,0;2.1318,-6.571,0;.8674,-1.4976,0;.8674,2.5126,0;.3657,-4.0354,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,4.0126,0;1.9537,-4.8481,0;.5507,-5.8638,0;.0014,4.0126,0;1.6784,-3.0831,0;1.7334,7.523,0;.4333,6.7761,0;3.0336,6.7761,0;.4322,5.2716,0;-.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;3.2197,4.5891,0;3.7171,5.4566,0;3.9022,4.7741,0;1.7268,-6.8642,0;2.5368,-6.2778,0;2.425,-6.976,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;2.1664,3.7626,0;2.451,-4.7967,0;
Duplicates	CHEMBL5186853_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186853_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186853_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186853_p0.sdf