CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189818_p0 (2531945)

Formula C₁₉H₂₅N₅O₃S

MW 403.5

InChIKey GEVLGGZJSFOSPJ-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.68

logP 1.8882

PSA 115.04

MR 117.261

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.14341

PM7_Total_Energy_ev -4663.66052

PM7_Electronic_Energy_ev -36700.76911

PM7_Dipole_Debye 6.59854

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.835

PM7_LUMO_Energy_ev -0.883

PM7_COSMO_Area_square_ang 429.77

PM7_COSMO_Volue_cubic_ang 479.34

PM7_Electron_Affinity_ev 0.883

PM7_Ionization_Energy_ev 8.835

PM7_Energy_Gap_ev 7.952

PM7_Global_Hardness_ev 3.976

PM7_Global_Softness_ev 0.2515090543259557

PM7_Chemical_Potential_ev -4.859

PM7_Electronigativity_ev 4.859

PM7_Back_Donation_Energy_ev -0.994

PM7_Electrophilicity_ev 2.969049421529175

OPENEYE_Name 2-[4-[(2-acetamidothiazol-5-yl)methyl]piperazin-1-yl]-~{N}-(3-methoxyphenyl)acetamide

SMILES c1cc(cc(c1)OC)NC(=O)CN2CCN(CC2)Cc3cnc(s3)NC(=O)C

Canonical_SMILES COc1cccc(c1)NC(=O)CN1CCN(CC1)Cc1cnc(s1)NC(=O)C

InChI 1/C19H25N5O3S/c1-14(25)21-19-20-11-17(28-19)12-23-6-8-24(9-7-23)13-18(26)22-15-4-3-5-16(10-15)27-2/h3-5,10-11H,6-9,12-13H2,1-2H3,(H,22,26)(H,20,21,25)/f/h21-22H

InChI_3D 1S/C19H25N5O3S/c1-14(25)21-19-20-11-17(28-19)12-23-6-8-24(9-7-23)13-18(26)22-15-4-3-5-16(10-15)27-2/h3-5,10-11H,6-9,12-13H2,1-2H3,(H,22,26)(H,20,21,25)

AuxInfo 1/1/N:16,17,1,2,3,12,13,14,15,4,5,18,19,10,6,7,8,11,9,20,24,23,21,22,25,26,27,28/E:(6,7)(8,9)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;;;;;;s12;s13;s10;;s8;s11;s5d9;s12s13s18;s14s15s19;s6s11;s9s10;d10;d11;s7s17;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:-3.2492,3.1401,0;-2.3809,3.6364,0;-3.2506,2.1349,0;-1.5156,2.1324,0;.0566,-3.0829,0;-1.5142,3.1376,0;-2.3839,1.626,0;.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;-3.2521,.1272,0;.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;-2.3853,.626,0;1.6784,-3.0831,0;-3.6815,3.3914,0;-2.3802,4.1364,0;-3.6847,1.8868,0;-1.0822,1.883,0;-.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;-3.5014,.5606,0;-3.6854,-.1222,0;-3.0027,-.3062,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;.0014,4.5126,0;2.451,-4.7967,0;

Duplicates CHEMBL5189818_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189818_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189818_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189818_p0.sdf

Formula	C₁₉H₂₅N₅O₃S
MW	403.5
InChIKey	GEVLGGZJSFOSPJ-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.68
logP	1.8882
PSA	115.04
MR	117.261
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.14341
PM7_Total_Energy_ev	-4663.66052
PM7_Electronic_Energy_ev	-36700.76911
PM7_Dipole_Debye	6.59854
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.835
PM7_LUMO_Energy_ev	-0.883
PM7_COSMO_Area_square_ang	429.77
PM7_COSMO_Volue_cubic_ang	479.34
PM7_Electron_Affinity_ev	0.883
PM7_Ionization_Energy_ev	8.835
PM7_Energy_Gap_ev	7.952
PM7_Global_Hardness_ev	3.976
PM7_Global_Softness_ev	0.2515090543259557
PM7_Chemical_Potential_ev	-4.859
PM7_Electronigativity_ev	4.859
PM7_Back_Donation_Energy_ev	-0.994
PM7_Electrophilicity_ev	2.969049421529175
OPENEYE_Name	2-[4-[(2-acetamidothiazol-5-yl)methyl]piperazin-1-yl]-~{N}-(3-methoxyphenyl)acetamide
SMILES	c1cc(cc(c1)OC)NC(=O)CN2CCN(CC2)Cc3cnc(s3)NC(=O)C
Canonical_SMILES	COc1cccc(c1)NC(=O)CN1CCN(CC1)Cc1cnc(s1)NC(=O)C
InChI	1/C19H25N5O3S/c1-14(25)21-19-20-11-17(28-19)12-23-6-8-24(9-7-23)13-18(26)22-15-4-3-5-16(10-15)27-2/h3-5,10-11H,6-9,12-13H2,1-2H3,(H,22,26)(H,20,21,25)/f/h21-22H
InChI_3D	1S/C19H25N5O3S/c1-14(25)21-19-20-11-17(28-19)12-23-6-8-24(9-7-23)13-18(26)22-15-4-3-5-16(10-15)27-2/h3-5,10-11H,6-9,12-13H2,1-2H3,(H,22,26)(H,20,21,25)
AuxInfo	1/1/N:16,17,1,2,3,12,13,14,15,4,5,18,19,10,6,7,8,11,9,20,24,23,21,22,25,26,27,28/E:(6,7)(8,9)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;;;;;;s12;s13;s10;;s8;s11;s5d9;s12s13s18;s14s15s19;s6s11;s9s10;d10;d11;s7s17;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:-3.2492,3.1401,0;-2.3809,3.6364,0;-3.2506,2.1349,0;-1.5156,2.1324,0;.0566,-3.0829,0;-1.5142,3.1376,0;-2.3839,1.626,0;.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;-3.2521,.1272,0;.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;-2.3853,.626,0;1.6784,-3.0831,0;-3.6815,3.3914,0;-2.3802,4.1364,0;-3.6847,1.8868,0;-1.0822,1.883,0;-.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;-3.5014,.5606,0;-3.6854,-.1222,0;-3.0027,-.3062,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;.0014,4.5126,0;2.451,-4.7967,0;
Duplicates	CHEMBL5189818_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189818_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189818_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189818_p0.sdf