CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194370_p0 (2536982)

Formula C₁₉H₂₈N₄O₂S

MW 376.52

InChIKey GHZOSIAHFXMZGX-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 56

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 2.07

logP 3.4744

PSA 102.57

MR 108.994

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.35612

PM7_Total_Energy_ev -4224.15927

PM7_Electronic_Energy_ev -33369.6603

PM7_Dipole_Debye 6.31058

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.969

PM7_LUMO_Energy_ev -0.85

PM7_COSMO_Area_square_ang 414.17

PM7_COSMO_Volue_cubic_ang 465.29

PM7_Electron_Affinity_ev 0.85

PM7_Ionization_Energy_ev 8.969

PM7_Energy_Gap_ev 8.119

PM7_Global_Hardness_ev 4.0595

PM7_Global_Softness_ev 0.2463357556349304

PM7_Chemical_Potential_ev -4.9095

PM7_Electronigativity_ev 4.9095

PM7_Back_Donation_Energy_ev -1.014875

PM7_Electrophilicity_ev 2.9687387917231187

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

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

Canonical_SMILES CC(=O)Nc1ncc(s1)CN1CCC(=CC(=O)NC2CCCCC2)CC1

InChI 1/C19H28N4O2S/c1-14(24)21-19-20-12-17(26-19)13-23-9-7-15(8-10-23)11-18(25)22-16-5-3-2-4-6-16/h11-12,16H,2-10,13H2,1H3,(H,22,25)(H,20,21,24)/f/h21-22H

InChI_3D 1S/C19H28N4O2S/c1-14(24)21-19-20-12-17(26-19)13-23-9-7-15(8-10-23)11-18(25)22-16-5-3-2-4-6-16/h11-12,16H,2-10,13H2,1H3,(H,22,25)(H,20,21,24)

AuxInfo 1/1/N:18,10,11,12,13,14,8,9,15,16,5,1,19,7,4,17,2,6,3,20,22,23,21,25,24,26/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s5;;s4;s4;;s10;s10;s11;s12;s8;s9;s13s14;s7;s2;s1d3;s15s16s19;s3s7;s6s17;d6;d7;s2s3;s1;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s22;s23;/rC:-.8108,4.5957,0;0,4.0104,0;.4999,5.5509,0;;0,-1,0;.866,-1.5,0;2.081,6.2581,0;-.8675,.4975,0;.8675,.4975,0;3.0655,-5.2655,0;2.0804,-5.0928,0;3.712,-4.5026,0;1.7385,-4.1475,0;3.37,-3.5573,0;-.8675,1.5027,0;.8675,1.5027,0;2.3816,-3.375,0;2.6674,7.0681,0;0,3.0104,0;-.5017,5.5482,0;0,2.0104,0;1.0863,6.3609,0;.866,-2.5,0;1.7321,-1,0;2.4893,5.3453,0;.811,4.5959,0;-1.2861,4.4404,0;-.433,-1.25,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;3.4977,-5.5168,0;2.894,-5.7352,0;2.0804,-5.5928,0;1.588,-5.1791,0;4.1457,-4.2538,0;4.0319,-4.8869,0;1.3055,-4.3975,0;1.4164,-3.7651,0;3.373,-3.0573,0;3.8628,-3.4724,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;2.5544,-2.9058,0;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;.433,-2.75,0;

Duplicates CHEMBL5194370_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194370_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194370_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194370_p0.sdf

Formula	C₁₉H₂₈N₄O₂S
MW	376.52
InChIKey	GHZOSIAHFXMZGX-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	56
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	2.07
logP	3.4744
PSA	102.57
MR	108.994
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.35612
PM7_Total_Energy_ev	-4224.15927
PM7_Electronic_Energy_ev	-33369.6603
PM7_Dipole_Debye	6.31058
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.969
PM7_LUMO_Energy_ev	-0.85
PM7_COSMO_Area_square_ang	414.17
PM7_COSMO_Volue_cubic_ang	465.29
PM7_Electron_Affinity_ev	0.85
PM7_Ionization_Energy_ev	8.969
PM7_Energy_Gap_ev	8.119
PM7_Global_Hardness_ev	4.0595
PM7_Global_Softness_ev	0.2463357556349304
PM7_Chemical_Potential_ev	-4.9095
PM7_Electronigativity_ev	4.9095
PM7_Back_Donation_Energy_ev	-1.014875
PM7_Electrophilicity_ev	2.9687387917231187
OPENEYE_Name	2-[1-[(2-acetamidothiazol-5-yl)methyl]-4-piperidylidene]-~{N}-cyclohexyl-acetamide
SMILES	c1c(sc(n1)NC(=O)C)CN2CCC(=CC(=O)NC3CCCCC3)CC2
Canonical_SMILES	CC(=O)Nc1ncc(s1)CN1CCC(=CC(=O)NC2CCCCC2)CC1
InChI	1/C19H28N4O2S/c1-14(24)21-19-20-12-17(26-19)13-23-9-7-15(8-10-23)11-18(25)22-16-5-3-2-4-6-16/h11-12,16H,2-10,13H2,1H3,(H,22,25)(H,20,21,24)/f/h21-22H
InChI_3D	1S/C19H28N4O2S/c1-14(24)21-19-20-12-17(26-19)13-23-9-7-15(8-10-23)11-18(25)22-16-5-3-2-4-6-16/h11-12,16H,2-10,13H2,1H3,(H,22,25)(H,20,21,24)
AuxInfo	1/1/N:18,10,11,12,13,14,8,9,15,16,5,1,19,7,4,17,2,6,3,20,22,23,21,25,24,26/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s5;;s4;s4;;s10;s10;s11;s12;s8;s9;s13s14;s7;s2;s1d3;s15s16s19;s3s7;s6s17;d6;d7;s2s3;s1;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s22;s23;/rC:-.8108,4.5957,0;0,4.0104,0;.4999,5.5509,0;;0,-1,0;.866,-1.5,0;2.081,6.2581,0;-.8675,.4975,0;.8675,.4975,0;3.0655,-5.2655,0;2.0804,-5.0928,0;3.712,-4.5026,0;1.7385,-4.1475,0;3.37,-3.5573,0;-.8675,1.5027,0;.8675,1.5027,0;2.3816,-3.375,0;2.6674,7.0681,0;0,3.0104,0;-.5017,5.5482,0;0,2.0104,0;1.0863,6.3609,0;.866,-2.5,0;1.7321,-1,0;2.4893,5.3453,0;.811,4.5959,0;-1.2861,4.4404,0;-.433,-1.25,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;3.4977,-5.5168,0;2.894,-5.7352,0;2.0804,-5.5928,0;1.588,-5.1791,0;4.1457,-4.2538,0;4.0319,-4.8869,0;1.3055,-4.3975,0;1.4164,-3.7651,0;3.373,-3.0573,0;3.8628,-3.4724,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;2.5544,-2.9058,0;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;.433,-2.75,0;
Duplicates	CHEMBL5194370_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194370_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194370_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194370_p0.sdf