CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199554_p0 (2542533)

Formula C₁₈H₂₈N₄O₂S

MW 364.5

InChIKey XDIDCRGGDDOOPO-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 0

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 -63.63102

PM7_Total_Energy_ev -4101.74847

PM7_Electronic_Energy_ev -32993.1179

PM7_Dipole_Debye 5.24522

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.764

PM7_LUMO_Energy_ev -0.789

PM7_COSMO_Area_square_ang 391.97

PM7_COSMO_Volue_cubic_ang 448.19

PM7_Electron_Affinity_ev 0.789

PM7_Ionization_Energy_ev 8.764

PM7_Energy_Gap_ev 7.975

PM7_Global_Hardness_ev 3.9875

PM7_Global_Softness_ev 0.2507836990595611

PM7_Chemical_Potential_ev -4.7765

PM7_Electronigativity_ev 4.7765

PM7_Back_Donation_Energy_ev -0.996875

PM7_Electrophilicity_ev 2.8608090595611286

OPENEYE_Name 1-[(2-acetamidothiazol-5-yl)methyl]-~{N}-cyclohexyl-piperidine-4-carboxamide

SMILES c1c(sc(n1)NC(=O)C)CN2CCC(CC2)C(=O)NC3CCCCC3

Canonical_SMILES O=C(C1CCN(CC1)Cc1cnc(s1)NC(=O)C)NC1CCCCC1

InChI 1/C18H28N4O2S/c1-13(23)20-18-19-11-16(25-18)12-22-9-7-14(8-10-22)17(24)21-15-5-3-2-4-6-15/h11,14-15H,2-10,12H2,1H3,(H,21,24)(H,19,20,23)/f/h20-21H

InChI_3D 1S/C18H28N4O2S/c1-13(23)20-18-19-11-16(25-18)12-22-9-7-14(8-10-22)17(24)21-15-5-3-2-4-6-15/h11,14-15H,2-10,12H2,1H3,(H,21,24)(H,19,20,23)

AuxInfo 1/1/N:17,6,7,8,9,10,11,12,13,14,1,18,5,15,16,2,4,3,19,21,22,20,24,23,25/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s6;s6;s7;s8;;;s11;s12;s4s11s12;s9s10;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;1.1236,-1.3417,0;-2.081,6.2581,0;1.8983,-5.6331,0;1.0323,-5.133,0;2.7673,-5.1381,0;1.0352,-4.1278,0;2.7702,-4.1329,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.9042,-3.6227,0;-2.6674,7.0681,0;0,3.0104,0;.5017,5.5482,0;0,2.0104,0;-1.0863,6.3609,0;.7807,-2.281,0;2.1086,-1.169,0;-2.4893,5.3453,0;-.811,4.5959,0;1.2861,4.4404,0;2.2182,-6.0174,0;1.5762,-6.0155,0;.8608,-5.6027,0;.5401,-5.0452,0;3.26,-5.0532,0;2.936,-5.6088,0;.5428,-4.2142,0;.8638,-3.6582,0;2.9445,-3.6643,0;3.2622,-4.2222,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;2.2275,-3.2412,0;-3.0724,6.7749,0;-2.9606,7.4732,0;-2.2624,7.3613,0;.5,3.0104,0;-.5,3.0104,0;-.8821,6.8174,0;.2882,-2.3674,0;

Duplicates CHEMBL5199554_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199554_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199554_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199554_p0.sdf

Formula	C₁₈H₂₈N₄O₂S
MW	364.5
InChIKey	XDIDCRGGDDOOPO-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	0
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	-63.63102
PM7_Total_Energy_ev	-4101.74847
PM7_Electronic_Energy_ev	-32993.1179
PM7_Dipole_Debye	5.24522
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.764
PM7_LUMO_Energy_ev	-0.789
PM7_COSMO_Area_square_ang	391.97
PM7_COSMO_Volue_cubic_ang	448.19
PM7_Electron_Affinity_ev	0.789
PM7_Ionization_Energy_ev	8.764
PM7_Energy_Gap_ev	7.975
PM7_Global_Hardness_ev	3.9875
PM7_Global_Softness_ev	0.2507836990595611
PM7_Chemical_Potential_ev	-4.7765
PM7_Electronigativity_ev	4.7765
PM7_Back_Donation_Energy_ev	-0.996875
PM7_Electrophilicity_ev	2.8608090595611286
OPENEYE_Name	1-[(2-acetamidothiazol-5-yl)methyl]-~{N}-cyclohexyl-piperidine-4-carboxamide
SMILES	c1c(sc(n1)NC(=O)C)CN2CCC(CC2)C(=O)NC3CCCCC3
Canonical_SMILES	O=C(C1CCN(CC1)Cc1cnc(s1)NC(=O)C)NC1CCCCC1
InChI	1/C18H28N4O2S/c1-13(23)20-18-19-11-16(25-18)12-22-9-7-14(8-10-22)17(24)21-15-5-3-2-4-6-15/h11,14-15H,2-10,12H2,1H3,(H,21,24)(H,19,20,23)/f/h20-21H
InChI_3D	1S/C18H28N4O2S/c1-13(23)20-18-19-11-16(25-18)12-22-9-7-14(8-10-22)17(24)21-15-5-3-2-4-6-15/h11,14-15H,2-10,12H2,1H3,(H,21,24)(H,19,20,23)
AuxInfo	1/1/N:17,6,7,8,9,10,11,12,13,14,1,18,5,15,16,2,4,3,19,21,22,20,24,23,25/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s6;s6;s7;s8;;;s11;s12;s4s11s12;s9s10;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;1.1236,-1.3417,0;-2.081,6.2581,0;1.8983,-5.6331,0;1.0323,-5.133,0;2.7673,-5.1381,0;1.0352,-4.1278,0;2.7702,-4.1329,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.9042,-3.6227,0;-2.6674,7.0681,0;0,3.0104,0;.5017,5.5482,0;0,2.0104,0;-1.0863,6.3609,0;.7807,-2.281,0;2.1086,-1.169,0;-2.4893,5.3453,0;-.811,4.5959,0;1.2861,4.4404,0;2.2182,-6.0174,0;1.5762,-6.0155,0;.8608,-5.6027,0;.5401,-5.0452,0;3.26,-5.0532,0;2.936,-5.6088,0;.5428,-4.2142,0;.8638,-3.6582,0;2.9445,-3.6643,0;3.2622,-4.2222,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;2.2275,-3.2412,0;-3.0724,6.7749,0;-2.9606,7.4732,0;-2.2624,7.3613,0;.5,3.0104,0;-.5,3.0104,0;-.8821,6.8174,0;.2882,-2.3674,0;
Duplicates	CHEMBL5199554_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199554_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199554_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199554_p0.sdf