CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199464_s0_p7 (2542432)

Formula C₁₈H₂₉N₄O₂S

MW 365.51

InChIKey XWVMGWUKBKNPAO-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 1

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 71.2967

PM7_Total_Energy_ev -4109.22692

PM7_Electronic_Energy_ev -33515.06769

PM7_Dipole_Debye 9.57815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.159

PM7_LUMO_Energy_ev -4.213

PM7_COSMO_Area_square_ang 399.48

PM7_COSMO_Volue_cubic_ang 455.98

PM7_Electron_Affinity_ev 4.213

PM7_Ionization_Energy_ev 12.159

PM7_Energy_Gap_ev 7.946

PM7_Global_Hardness_ev 3.973

PM7_Global_Softness_ev 0.2516989680342311

PM7_Chemical_Potential_ev -8.186

PM7_Electronigativity_ev 8.186

PM7_Back_Donation_Energy_ev -0.99325

PM7_Electrophilicity_ev 8.433248930279387

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

SMILES c1c(sc(n1)NC(=O)C)C[NH+]2CCCC(C2)C(=O)NC3CCCCC3

Canonical_SMILES CC(=O)Nc1ncc(s1)C[N@@H+]1CCC[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)/p+1/fC18H29N4O2S/h20-22H/q+1

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)/p+1/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:54cCCCCCCCCCCCCCCCCCCNN+NNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:2.769,4.0388,0;1.7718,4.1135,0;2.382,5.6138,0;2.5912,.7997,0;1.6285,7.1733,0;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;1.7019,8.1706,0;1.1275,3.3488,0;3.1463,4.9664,0;0,2.0104,0;2.4555,6.6111,0;3.2333,.0331,0;2.9341,1.7391,0;.7281,6.7383,0;1.5288,5.0838,0;3.0324,3.6138,0;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;1.2033,8.2073,0;2.2006,8.1339,0;1.7386,8.6693,0;1.5099,3.0266,0;.7451,3.6709,0;2.9057,6.8286,0;3.0618,-.4366,0;-.3221,2.3928,0;

Duplicates CHEMBL5199464_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199464_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199464_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199464_s0_p7.sdf

Formula	C₁₈H₂₉N₄O₂S
MW	365.51
InChIKey	XWVMGWUKBKNPAO-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	1
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	71.2967
PM7_Total_Energy_ev	-4109.22692
PM7_Electronic_Energy_ev	-33515.06769
PM7_Dipole_Debye	9.57815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.159
PM7_LUMO_Energy_ev	-4.213
PM7_COSMO_Area_square_ang	399.48
PM7_COSMO_Volue_cubic_ang	455.98
PM7_Electron_Affinity_ev	4.213
PM7_Ionization_Energy_ev	12.159
PM7_Energy_Gap_ev	7.946
PM7_Global_Hardness_ev	3.973
PM7_Global_Softness_ev	0.2516989680342311
PM7_Chemical_Potential_ev	-8.186
PM7_Electronigativity_ev	8.186
PM7_Back_Donation_Energy_ev	-0.99325
PM7_Electrophilicity_ev	8.433248930279387
OPENEYE_Name	(1~{R},3~{S})-1-[(2-acetamidothiazol-5-yl)methyl]-~{N}-cyclohexyl-piperidin-1-ium-3-carboxamide
SMILES	c1c(sc(n1)NC(=O)C)C[NH+]2CCCC(C2)C(=O)NC3CCCCC3
Canonical_SMILES	CC(=O)Nc1ncc(s1)C[N@@H+]1CCC[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)/p+1/fC18H29N4O2S/h20-22H/q+1
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)/p+1/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:54cCCCCCCCCCCCCCCCCCCNN+NNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:2.769,4.0388,0;1.7718,4.1135,0;2.382,5.6138,0;2.5912,.7997,0;1.6285,7.1733,0;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;1.7019,8.1706,0;1.1275,3.3488,0;3.1463,4.9664,0;0,2.0104,0;2.4555,6.6111,0;3.2333,.0331,0;2.9341,1.7391,0;.7281,6.7383,0;1.5288,5.0838,0;3.0324,3.6138,0;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;1.2033,8.2073,0;2.2006,8.1339,0;1.7386,8.6693,0;1.5099,3.0266,0;.7451,3.6709,0;2.9057,6.8286,0;3.0618,-.4366,0;-.3221,2.3928,0;
Duplicates	CHEMBL5199464_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199464_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199464_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199464_s0_p7.sdf