CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199464_s0_p0 (2542431)

Formula C₁₈H₂₈N₄O₂S

MW 364.5

InChIKey XWVMGWUKBKNPAO-BDGWVKIONA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 3.1642

PSA 102.57

MR 104.661

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.22659

PM7_Total_Energy_ev -4101.75609

PM7_Electronic_Energy_ev -33800.22916

PM7_Dipole_Debye 4.65675

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.044

PM7_LUMO_Energy_ev -1.102

PM7_COSMO_Area_square_ang 389.35

PM7_COSMO_Volue_cubic_ang 448.71

PM7_Electron_Affinity_ev 1.102

PM7_Ionization_Energy_ev 9.044

PM7_Energy_Gap_ev 7.942

PM7_Global_Hardness_ev 3.971

PM7_Global_Softness_ev 0.2518257365902795

PM7_Chemical_Potential_ev -5.073

PM7_Electronigativity_ev 5.073

PM7_Back_Donation_Energy_ev -0.99275

PM7_Electrophilicity_ev 3.240409090909091

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

SMILES c1c(sc(n1)NC(=O)C)CN2CCCC(C2)C(=O)NC3CCCCC3

Canonical_SMILES CC(=O)Nc1ncc(s1)CN1CCC[C@@H](C1)C(=O)NC1CCCCC1

InChI 1/C18H28N4O2S/c1-13(23)20-18-19-10-16(25-18)12-22-9-5-6-14(11-22)17(24)21-15-7-3-2-4-8-15/h10,14-15H,2-9,11-12H2,1H3,(H,21,24)(H,19,20,23)/f/h20-21H

InChI_3D 1S/C18H28N4O2S/c1-13(23)20-18-19-10-16(25-18)12-22-9-5-6-14(11-22)17(24)21-15-7-3-2-4-8-15/h10,14-15H,2-9,11-12H2,1H3,(H,21,24)(H,19,20,23)/t14-/m0/s1

AuxInfo 1/1/N:17,6,7,8,9,10,11,12,13,1,14,18,5,15,16,2,4,3,19,21,22,20,24,23,25/E:(3,4)(7,8)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s6;s6;;s9;s7;s8;s9;;s4s10s14;s11s12;s5;s2;s1d3;s13s14s18;s3s5;s4s16;d4;d5;s2s3;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s21;s22;/rC:-.8108,4.5957,0;0,4.0104,0;.4999,5.5509,0;2.5912,.7997,0;2.081,6.2581,0;6.6951,-.675,0;5.829,-1.175,0;6.7009,.325,0;-.8675,.4975,0;;4.9599,-.6699,0;5.8318,.8301,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;4.957,.3353,0;2.6674,7.0681,0;0,3.0104,0;-.5017,5.5482,0;0,2.0104,0;1.0863,6.3609,0;3.2333,.0331,0;2.9341,1.7391,0;2.4893,5.3453,0;.811,4.5959,0;-1.2861,4.4404,0;7.1878,-.5901,0;6.8651,-1.1452,0;6.15,-1.5584,0;5.5068,-1.5574,0;6.8737,.7942,0;7.1929,.2358,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;4.7885,-1.1396,0;4.4675,-.5835,0;5.5131,1.2154,0;6.1551,1.2116,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;4.7883,.8059,0;3.0724,6.7749,0;2.2624,7.3613,0;2.9606,7.4732,0;-.5,3.0104,0;.5,3.0104,0;.8821,6.8174,0;3.0618,-.4366,0;

Duplicates CHEMBL5199464_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199464_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199464_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199464_s0_p0.sdf

Formula	C₁₈H₂₈N₄O₂S
MW	364.5
InChIKey	XWVMGWUKBKNPAO-BDGWVKIONA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	3.1642
PSA	102.57
MR	104.661
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.22659
PM7_Total_Energy_ev	-4101.75609
PM7_Electronic_Energy_ev	-33800.22916
PM7_Dipole_Debye	4.65675
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.044
PM7_LUMO_Energy_ev	-1.102
PM7_COSMO_Area_square_ang	389.35
PM7_COSMO_Volue_cubic_ang	448.71
PM7_Electron_Affinity_ev	1.102
PM7_Ionization_Energy_ev	9.044
PM7_Energy_Gap_ev	7.942
PM7_Global_Hardness_ev	3.971
PM7_Global_Softness_ev	0.2518257365902795
PM7_Chemical_Potential_ev	-5.073
PM7_Electronigativity_ev	5.073
PM7_Back_Donation_Energy_ev	-0.99275
PM7_Electrophilicity_ev	3.240409090909091
OPENEYE_Name	(1~{R},3~{S})-1-[(2-acetamidothiazol-5-yl)methyl]-~{N}-cyclohexyl-piperidine-3-carboxamide
SMILES	c1c(sc(n1)NC(=O)C)CN2CCCC(C2)C(=O)NC3CCCCC3
Canonical_SMILES	CC(=O)Nc1ncc(s1)CN1CCC[C@@H](C1)C(=O)NC1CCCCC1
InChI	1/C18H28N4O2S/c1-13(23)20-18-19-10-16(25-18)12-22-9-5-6-14(11-22)17(24)21-15-7-3-2-4-8-15/h10,14-15H,2-9,11-12H2,1H3,(H,21,24)(H,19,20,23)/f/h20-21H
InChI_3D	1S/C18H28N4O2S/c1-13(23)20-18-19-10-16(25-18)12-22-9-5-6-14(11-22)17(24)21-15-7-3-2-4-8-15/h10,14-15H,2-9,11-12H2,1H3,(H,21,24)(H,19,20,23)/t14-/m0/s1
AuxInfo	1/1/N:17,6,7,8,9,10,11,12,13,1,14,18,5,15,16,2,4,3,19,21,22,20,24,23,25/E:(3,4)(7,8)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s6;s6;;s9;s7;s8;s9;;s4s10s14;s11s12;s5;s2;s1d3;s13s14s18;s3s5;s4s16;d4;d5;s2s3;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s21;s22;/rC:-.8108,4.5957,0;0,4.0104,0;.4999,5.5509,0;2.5912,.7997,0;2.081,6.2581,0;6.6951,-.675,0;5.829,-1.175,0;6.7009,.325,0;-.8675,.4975,0;;4.9599,-.6699,0;5.8318,.8301,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;4.957,.3353,0;2.6674,7.0681,0;0,3.0104,0;-.5017,5.5482,0;0,2.0104,0;1.0863,6.3609,0;3.2333,.0331,0;2.9341,1.7391,0;2.4893,5.3453,0;.811,4.5959,0;-1.2861,4.4404,0;7.1878,-.5901,0;6.8651,-1.1452,0;6.15,-1.5584,0;5.5068,-1.5574,0;6.8737,.7942,0;7.1929,.2358,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;4.7885,-1.1396,0;4.4675,-.5835,0;5.5131,1.2154,0;6.1551,1.2116,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;4.7883,.8059,0;3.0724,6.7749,0;2.2624,7.3613,0;2.9606,7.4732,0;-.5,3.0104,0;.5,3.0104,0;.8821,6.8174,0;3.0618,-.4366,0;
Duplicates	CHEMBL5199464_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199464_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199464_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199464_s0_p0.sdf