CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187750_p0 (2529683)

Formula C₁₉H₂₅N₅O₂S

MW 387.5

InChIKey RKKIMWYWKGNRES-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 -3.62527

PM7_Total_Energy_ev -4368.83803

PM7_Electronic_Energy_ev -34362.46712

PM7_Dipole_Debye 7.19037

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.698

PM7_LUMO_Energy_ev -0.899

PM7_COSMO_Area_square_ang 419.01

PM7_COSMO_Volue_cubic_ang 464.4

PM7_Electron_Affinity_ev 0.899

PM7_Ionization_Energy_ev 8.698

PM7_Energy_Gap_ev 7.799

PM7_Global_Hardness_ev 3.8995

PM7_Global_Softness_ev 0.25644313373509425

PM7_Chemical_Potential_ev -4.7985

PM7_Electronigativity_ev 4.7985

PM7_Back_Donation_Energy_ev -0.974875

PM7_Electrophilicity_ev 2.9523787985639185

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

SMILES c1cc(ccc1C)NC(=O)CN2CCN(CC2)Cc3cnc(s3)NC(=O)C

Canonical_SMILES O=C(Nc1ccc(cc1)C)CN1CCN(CC1)Cc1cnc(s1)NC(=O)C

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

AuxInfo 1/1/N:16,17,1,2,3,4,12,13,14,15,5,18,19,6,10,7,8,11,9,20,24,23,21,22,25,26,27/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;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:.8659,6.5255,0;2.6009,6.5255,0;.8659,5.5203,0;2.6009,5.5203,0;.0566,-3.0829,0;1.7334,7.023,0;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;1.7334,8.023,0;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;.4333,6.7761,0;3.0336,6.7761,0;.4322,5.2716,0;3.0347,5.2716,0;-.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;2.2334,8.023,0;1.2334,8.023,0;1.7334,8.523,0;1.7268,-6.8642,0;2.5368,-6.2778,0;2.425,-6.976,0;.3674,-1.4976,0;1.3674,-1.4976,0;.3674,2.5126,0;1.3674,2.5126,0;2.1664,3.7626,0;2.451,-4.7967,0;

Duplicates CHEMBL5187750_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187750_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187750_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187750_p0.sdf

Formula	C₁₉H₂₅N₅O₂S
MW	387.5
InChIKey	RKKIMWYWKGNRES-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	-3.62527
PM7_Total_Energy_ev	-4368.83803
PM7_Electronic_Energy_ev	-34362.46712
PM7_Dipole_Debye	7.19037
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.698
PM7_LUMO_Energy_ev	-0.899
PM7_COSMO_Area_square_ang	419.01
PM7_COSMO_Volue_cubic_ang	464.4
PM7_Electron_Affinity_ev	0.899
PM7_Ionization_Energy_ev	8.698
PM7_Energy_Gap_ev	7.799
PM7_Global_Hardness_ev	3.8995
PM7_Global_Softness_ev	0.25644313373509425
PM7_Chemical_Potential_ev	-4.7985
PM7_Electronigativity_ev	4.7985
PM7_Back_Donation_Energy_ev	-0.974875
PM7_Electrophilicity_ev	2.9523787985639185
OPENEYE_Name	2-[4-[(2-acetamidothiazol-5-yl)methyl]piperazin-1-yl]-~{N}-(p-tolyl)acetamide
SMILES	c1cc(ccc1C)NC(=O)CN2CCN(CC2)Cc3cnc(s3)NC(=O)C
Canonical_SMILES	O=C(Nc1ccc(cc1)C)CN1CCN(CC1)Cc1cnc(s1)NC(=O)C
InChI	1/C19H25N5O2S/c1-14-3-5-16(6-4-14)22-18(26)13-24-9-7-23(8-10-24)12-17-11-20-19(27-17)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/c1-14-3-5-16(6-4-14)22-18(26)13-24-9-7-23(8-10-24)12-17-11-20-19(27-17)21-15(2)25/h3-6,11H,7-10,12-13H2,1-2H3,(H,22,26)(H,20,21,25)
AuxInfo	1/1/N:16,17,1,2,3,4,12,13,14,15,5,18,19,6,10,7,8,11,9,20,24,23,21,22,25,26,27/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;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:.8659,6.5255,0;2.6009,6.5255,0;.8659,5.5203,0;2.6009,5.5203,0;.0566,-3.0829,0;1.7334,7.023,0;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;1.7334,8.023,0;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;.4333,6.7761,0;3.0336,6.7761,0;.4322,5.2716,0;3.0347,5.2716,0;-.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;2.2334,8.023,0;1.2334,8.023,0;1.7334,8.523,0;1.7268,-6.8642,0;2.5368,-6.2778,0;2.425,-6.976,0;.3674,-1.4976,0;1.3674,-1.4976,0;.3674,2.5126,0;1.3674,2.5126,0;2.1664,3.7626,0;2.451,-4.7967,0;
Duplicates	CHEMBL5187750_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187750_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187750_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187750_p0.sdf