CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190784_p0 (2533042)

Formula C₁₈H₂₃N₅O₂S

MW 373.47

InChIKey AGGGEMZOONSLOS-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 51

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 0.82

logP 1.8796

PSA 105.81

MR 110.769

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.49643

PM7_Total_Energy_ev -4218.7073

PM7_Electronic_Energy_ev -32452.9722

PM7_Dipole_Debye 7.50913

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.923

PM7_LUMO_Energy_ev -0.91

PM7_COSMO_Area_square_ang 399.9

PM7_COSMO_Volue_cubic_ang 444.59

PM7_Electron_Affinity_ev 0.91

PM7_Ionization_Energy_ev 8.923

PM7_Energy_Gap_ev 8.013

PM7_Global_Hardness_ev 4.0065

PM7_Global_Softness_ev 0.2495944090852365

PM7_Chemical_Potential_ev -4.9165

PM7_Electronigativity_ev 4.9165

PM7_Back_Donation_Energy_ev -1.001625

PM7_Electrophilicity_ev 3.0165945650817423

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

SMILES c1ccc(cc1)NC(=O)CN2CCN(CC2)Cc3cnc(s3)NC(=O)C

Canonical_SMILES O=C(Nc1ccccc1)CN1CCN(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)/f/h20-21H

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)

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:49nCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.0014,7.023,0;.8689,6.5255,0;-.8661,6.5255,0;.8689,5.5203,0;-.8661,5.5203,0;.0566,-3.0829,0;.0014,5.0126,0;.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;2.1318,-6.571,0;.8674,-1.4976,0;.8674,2.5126,0;.3657,-4.0354,0;.8674,-.4976,0;.8674,1.5126,0;.0014,4.0126,0;1.9537,-4.8481,0;.5507,-5.8638,0;1.7334,4.0126,0;1.6784,-3.0831,0;.0014,7.523,0;1.3015,6.7761,0;-1.2988,6.7761,0;1.3026,5.2716,0;-1.2999,5.2716,0;-.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;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;-.4316,3.7626,0;2.451,-4.7967,0;

Duplicates CHEMBL5190784_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190784_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190784_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190784_p0.sdf

Formula	C₁₈H₂₃N₅O₂S
MW	373.47
InChIKey	AGGGEMZOONSLOS-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	51
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	0.82
logP	1.8796
PSA	105.81
MR	110.769
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.49643
PM7_Total_Energy_ev	-4218.7073
PM7_Electronic_Energy_ev	-32452.9722
PM7_Dipole_Debye	7.50913
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.923
PM7_LUMO_Energy_ev	-0.91
PM7_COSMO_Area_square_ang	399.9
PM7_COSMO_Volue_cubic_ang	444.59
PM7_Electron_Affinity_ev	0.91
PM7_Ionization_Energy_ev	8.923
PM7_Energy_Gap_ev	8.013
PM7_Global_Hardness_ev	4.0065
PM7_Global_Softness_ev	0.2495944090852365
PM7_Chemical_Potential_ev	-4.9165
PM7_Electronigativity_ev	4.9165
PM7_Back_Donation_Energy_ev	-1.001625
PM7_Electrophilicity_ev	3.0165945650817423
OPENEYE_Name	2-[4-[(2-acetamidothiazol-5-yl)methyl]piperazin-1-yl]-~{N}-phenyl-acetamide
SMILES	c1ccc(cc1)NC(=O)CN2CCN(CC2)Cc3cnc(s3)NC(=O)C
Canonical_SMILES	O=C(Nc1ccccc1)CN1CCN(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)/f/h20-21H
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)
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:49nCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.0014,7.023,0;.8689,6.5255,0;-.8661,6.5255,0;.8689,5.5203,0;-.8661,5.5203,0;.0566,-3.0829,0;.0014,5.0126,0;.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;2.1318,-6.571,0;.8674,-1.4976,0;.8674,2.5126,0;.3657,-4.0354,0;.8674,-.4976,0;.8674,1.5126,0;.0014,4.0126,0;1.9537,-4.8481,0;.5507,-5.8638,0;1.7334,4.0126,0;1.6784,-3.0831,0;.0014,7.523,0;1.3015,6.7761,0;-1.2988,6.7761,0;1.3026,5.2716,0;-1.2999,5.2716,0;-.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;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;-.4316,3.7626,0;2.451,-4.7967,0;
Duplicates	CHEMBL5190784_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190784_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190784_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190784_p0.sdf