CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185615_s0_p0 (2527414)

Formula C₁₉H₃₁N₅O₂S

MW 393.55

InChIKey KXQNAXRNYIBFFD-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

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 1.76

logP 2.3962

PSA 105.81

MR 116.279

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.8214

PM7_Total_Energy_ev -4450.71375

PM7_Electronic_Energy_ev -37170.39749

PM7_Dipole_Debye 2.17673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.811

PM7_LUMO_Energy_ev -1.047

PM7_COSMO_Area_square_ang 422.08

PM7_COSMO_Volue_cubic_ang 489.36

PM7_Electron_Affinity_ev 1.047

PM7_Ionization_Energy_ev 8.811

PM7_Energy_Gap_ev 7.764

PM7_Global_Hardness_ev 3.882

PM7_Global_Softness_ev 0.2575991756826378

PM7_Chemical_Potential_ev -4.929

PM7_Electronigativity_ev 4.929

PM7_Back_Donation_Energy_ev -0.9705

PM7_Electrophilicity_ev 3.1291912673879443

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

SMILES c1c(sc(n1)NC(=O)C)CN2CCN(CC2C)CC(=O)NC3CCCCC3

Canonical_SMILES O=C(CN1CCN([C@@H](C1)C)Cc1cnc(s1)NC(=O)C)NC1CCCCC1

InChI 1/C19H31N5O2S/c1-14-11-23(13-18(26)22-16-6-4-3-5-7-16)8-9-24(14)12-17-10-20-19(27-17)21-15(2)25/h10,14,16H,3-9,11-13H2,1-2H3,(H,22,26)(H,20,21,25)/f/h21-22H

InChI_3D 1S/C19H31N5O2S/c1-14-11-23(13-18(26)22-16-6-4-3-5-7-16)8-9-24(14)12-17-10-20-19(27-17)21-15(2)25/h10,14,16H,3-9,11-13H2,1-2H3,(H,22,26)(H,20,21,25)/t14-/m1/s1

AuxInfo 1/1/N:17,16,6,7,8,9,10,11,12,1,13,18,19,15,4,14,2,5,3,20,23,24,21,22,25,26,27/E:(4,5)(6,7)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s6;s6;s7;s8;;s11;;s9s10;s13;s4;s15;s2;s5;s1d3;s11s13s19;s12s15s18;s3s4;s5s14;d4;d5;s2s3;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s23;s24;/rC:1.6782,4.0979,0;.8674,3.5126,0;.3675,5.0531,0;.1894,6.776,0;.8674,-2.4976,0;3.0287,-6.2851,0;3.3716,-5.3457,0;2.0447,-6.4636,0;2.724,-4.577,0;1.3971,-5.6948,0;;0,1.0051,0;1.7348,0,0;1.7334,-4.7476,0;1.7348,1.0051,0;-.397,7.586,0;3.4576,.6979,0;.8674,2.5126,0;.8674,-1.4976,0;1.3691,5.0504,0;.8674,-.4976,0;.8674,1.5126,0;-.2189,5.8631,0;1.7334,-2.9976,0;1.1841,6.8788,0;.0014,-2.9976,0;.0564,4.0981,0;2.1535,3.9426,0;3.0302,-6.7851,0;3.5212,-6.3714,0;3.8046,-5.5957,0;3.6926,-4.9624,0;1.6125,-6.7148,0;2.2176,-6.9327,0;3.157,-4.327,0;2.5539,-4.1068,0;.9626,-5.4474,0;1.0772,-6.0791,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;1.2407,-4.6627,0;1.9076,1.4743,0;.008,7.8792,0;-.802,7.2928,0;-.6902,7.991,0;3.5454,1.1901,0;3.3699,.2057,0;3.9499,.6101,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,-1.4976,0;1.3674,-1.4976,0;-.7162,5.8117,0;2.1664,-2.7476,0;

Duplicates CHEMBL5185615_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185615_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185615_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185615_s0_p0.sdf

Formula	C₁₉H₃₁N₅O₂S
MW	393.55
InChIKey	KXQNAXRNYIBFFD-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
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	1.76
logP	2.3962
PSA	105.81
MR	116.279
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.8214
PM7_Total_Energy_ev	-4450.71375
PM7_Electronic_Energy_ev	-37170.39749
PM7_Dipole_Debye	2.17673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.811
PM7_LUMO_Energy_ev	-1.047
PM7_COSMO_Area_square_ang	422.08
PM7_COSMO_Volue_cubic_ang	489.36
PM7_Electron_Affinity_ev	1.047
PM7_Ionization_Energy_ev	8.811
PM7_Energy_Gap_ev	7.764
PM7_Global_Hardness_ev	3.882
PM7_Global_Softness_ev	0.2575991756826378
PM7_Chemical_Potential_ev	-4.929
PM7_Electronigativity_ev	4.929
PM7_Back_Donation_Energy_ev	-0.9705
PM7_Electrophilicity_ev	3.1291912673879443
OPENEYE_Name	2-[(1~{S},3~{R},4~{R})-4-[(2-acetamidothiazol-5-yl)methyl]-3-methyl-piperazin-1-yl]-~{N}-cyclohexyl-acetamide
SMILES	c1c(sc(n1)NC(=O)C)CN2CCN(CC2C)CC(=O)NC3CCCCC3
Canonical_SMILES	O=C(CN1CCN([C@@H](C1)C)Cc1cnc(s1)NC(=O)C)NC1CCCCC1
InChI	1/C19H31N5O2S/c1-14-11-23(13-18(26)22-16-6-4-3-5-7-16)8-9-24(14)12-17-10-20-19(27-17)21-15(2)25/h10,14,16H,3-9,11-13H2,1-2H3,(H,22,26)(H,20,21,25)/f/h21-22H
InChI_3D	1S/C19H31N5O2S/c1-14-11-23(13-18(26)22-16-6-4-3-5-7-16)8-9-24(14)12-17-10-20-19(27-17)21-15(2)25/h10,14,16H,3-9,11-13H2,1-2H3,(H,22,26)(H,20,21,25)/t14-/m1/s1
AuxInfo	1/1/N:17,16,6,7,8,9,10,11,12,1,13,18,19,15,4,14,2,5,3,20,23,24,21,22,25,26,27/E:(4,5)(6,7)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s6;s6;s7;s8;;s11;;s9s10;s13;s4;s15;s2;s5;s1d3;s11s13s19;s12s15s18;s3s4;s5s14;d4;d5;s2s3;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s23;s24;/rC:1.6782,4.0979,0;.8674,3.5126,0;.3675,5.0531,0;.1894,6.776,0;.8674,-2.4976,0;3.0287,-6.2851,0;3.3716,-5.3457,0;2.0447,-6.4636,0;2.724,-4.577,0;1.3971,-5.6948,0;;0,1.0051,0;1.7348,0,0;1.7334,-4.7476,0;1.7348,1.0051,0;-.397,7.586,0;3.4576,.6979,0;.8674,2.5126,0;.8674,-1.4976,0;1.3691,5.0504,0;.8674,-.4976,0;.8674,1.5126,0;-.2189,5.8631,0;1.7334,-2.9976,0;1.1841,6.8788,0;.0014,-2.9976,0;.0564,4.0981,0;2.1535,3.9426,0;3.0302,-6.7851,0;3.5212,-6.3714,0;3.8046,-5.5957,0;3.6926,-4.9624,0;1.6125,-6.7148,0;2.2176,-6.9327,0;3.157,-4.327,0;2.5539,-4.1068,0;.9626,-5.4474,0;1.0772,-6.0791,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;1.2407,-4.6627,0;1.9076,1.4743,0;.008,7.8792,0;-.802,7.2928,0;-.6902,7.991,0;3.5454,1.1901,0;3.3699,.2057,0;3.9499,.6101,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,-1.4976,0;1.3674,-1.4976,0;-.7162,5.8117,0;2.1664,-2.7476,0;
Duplicates	CHEMBL5185615_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185615_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185615_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185615_s0_p0.sdf