CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199554_p7 (2542534)

Formula C₁₈H₂₉N₄O₂S

MW 365.51

InChIKey XDIDCRGGDDOOPO-YZXAJISCNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 3.3784

PSA 103.77

MR 105.624

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.51382

PM7_Total_Energy_ev -4109.3378

PM7_Electronic_Energy_ev -33416.92301

PM7_Dipole_Debye 9.73891

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.269

PM7_LUMO_Energy_ev -4.307

PM7_COSMO_Area_square_ang 392.54

PM7_COSMO_Volue_cubic_ang 455.03

PM7_Electron_Affinity_ev 4.307

PM7_Ionization_Energy_ev 12.269

PM7_Energy_Gap_ev 7.962

PM7_Global_Hardness_ev 3.981

PM7_Global_Softness_ev 0.25119316754584275

PM7_Chemical_Potential_ev -8.288

PM7_Electronigativity_ev 8.288

PM7_Back_Donation_Energy_ev -0.99525

PM7_Electrophilicity_ev 8.627347902537052

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

SMILES c1c(sc(n1)NC(=O)C)C[NH+]2CCC(CC2)C(=O)NC3CCCCC3

Canonical_SMILES O=C([C@@H]1CC[N@@H+](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)/p+1/fC18H29N4O2S/h20-22H/q+1

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)/p+1

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:54nCCCCCCCCCCCCCCCCCCNN+NNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:-1.0456,4.51,0;-1.2886,3.54,0;-2.6634,4.396,0;1.1236,-1.3417,0;-4.3283,3.9182,0;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;-4.0524,2.957,0;-.6443,2.7752,0;-1.8957,5.0393,0;0,2.0104,0;-3.6338,4.6377,0;.7807,-2.281,0;2.1086,-1.169,0;-5.2986,4.1599,0;-2.286,3.4652,0;-.5821,4.6974,0;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;-4.533,2.8191,0;-3.9145,2.4764,0;-3.5718,3.0949,0;-.2619,3.0973,0;-1.0267,2.453,0;-3.7717,5.1183,0;.2882,-2.3674,0;.3221,2.3928,0;

Duplicates CHEMBL5199554_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199554_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199554_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199554_p7.sdf

Formula	C₁₈H₂₉N₄O₂S
MW	365.51
InChIKey	XDIDCRGGDDOOPO-YZXAJISCNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	3.3784
PSA	103.77
MR	105.624
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.51382
PM7_Total_Energy_ev	-4109.3378
PM7_Electronic_Energy_ev	-33416.92301
PM7_Dipole_Debye	9.73891
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.269
PM7_LUMO_Energy_ev	-4.307
PM7_COSMO_Area_square_ang	392.54
PM7_COSMO_Volue_cubic_ang	455.03
PM7_Electron_Affinity_ev	4.307
PM7_Ionization_Energy_ev	12.269
PM7_Energy_Gap_ev	7.962
PM7_Global_Hardness_ev	3.981
PM7_Global_Softness_ev	0.25119316754584275
PM7_Chemical_Potential_ev	-8.288
PM7_Electronigativity_ev	8.288
PM7_Back_Donation_Energy_ev	-0.99525
PM7_Electrophilicity_ev	8.627347902537052
OPENEYE_Name	1-[(2-acetamidothiazol-5-yl)methyl]-~{N}-cyclohexyl-piperidin-1-ium-4-carboxamide
SMILES	c1c(sc(n1)NC(=O)C)C[NH+]2CCC(CC2)C(=O)NC3CCCCC3
Canonical_SMILES	O=C([C@@H]1CC[N@@H+](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)/p+1/fC18H29N4O2S/h20-22H/q+1
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)/p+1
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:54nCCCCCCCCCCCCCCCCCCNN+NNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:-1.0456,4.51,0;-1.2886,3.54,0;-2.6634,4.396,0;1.1236,-1.3417,0;-4.3283,3.9182,0;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;-4.0524,2.957,0;-.6443,2.7752,0;-1.8957,5.0393,0;0,2.0104,0;-3.6338,4.6377,0;.7807,-2.281,0;2.1086,-1.169,0;-5.2986,4.1599,0;-2.286,3.4652,0;-.5821,4.6974,0;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;-4.533,2.8191,0;-3.9145,2.4764,0;-3.5718,3.0949,0;-.2619,3.0973,0;-1.0267,2.453,0;-3.7717,5.1183,0;.2882,-2.3674,0;.3221,2.3928,0;
Duplicates	CHEMBL5199554_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199554_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199554_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199554_p7.sdf