CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194370_p7 (2536983)

Formula C₁₉H₂₉N₄O₂S

MW 377.52

InChIKey GHZOSIAHFXMZGX-RHQBHVTGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 57

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 2.07

logP 3.6886

PSA 103.77

MR 109.957

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.41307

PM7_Total_Energy_ev -4231.54186

PM7_Electronic_Energy_ev -33874.97876

PM7_Dipole_Debye 12.77457

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.9

PM7_LUMO_Energy_ev -4.326

PM7_COSMO_Area_square_ang 412.7

PM7_COSMO_Volue_cubic_ang 470.95

PM7_Electron_Affinity_ev 4.326

PM7_Ionization_Energy_ev 11.9

PM7_Energy_Gap_ev 7.574

PM7_Global_Hardness_ev 3.787

PM7_Global_Softness_ev 0.2640612622128334

PM7_Chemical_Potential_ev -8.113

PM7_Electronigativity_ev 8.113

PM7_Back_Donation_Energy_ev -0.94675

PM7_Electrophilicity_ev 8.690357670979667

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

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

Canonical_SMILES CC(=O)Nc1ncc(s1)C[N@@H+]1CC/C(=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)/p+1/fC19H29N4O2S/h21-23H/q+1

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)/p+1

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:55nCCCCCCCCCCCCCCCCCCCNN+NNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:2.769,4.0388,0;1.7718,4.1135,0;2.382,5.6138,0;;0,-1,0;.866,-1.5,0;1.6285,7.1733,0;-.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;1.7019,8.1706,0;1.1275,3.3488,0;3.1463,4.9664,0;0,2.0104,0;2.4555,6.6111,0;.866,-2.5,0;1.7321,-1,0;.7281,6.7383,0;1.5288,5.0838,0;3.0324,3.6138,0;-.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;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;.433,-2.75,0;-.3221,2.3928,0;

Duplicates CHEMBL5194370_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194370_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194370_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194370_p7.sdf

Formula	C₁₉H₂₉N₄O₂S
MW	377.52
InChIKey	GHZOSIAHFXMZGX-RHQBHVTGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	57
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	2.07
logP	3.6886
PSA	103.77
MR	109.957
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.41307
PM7_Total_Energy_ev	-4231.54186
PM7_Electronic_Energy_ev	-33874.97876
PM7_Dipole_Debye	12.77457
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.9
PM7_LUMO_Energy_ev	-4.326
PM7_COSMO_Area_square_ang	412.7
PM7_COSMO_Volue_cubic_ang	470.95
PM7_Electron_Affinity_ev	4.326
PM7_Ionization_Energy_ev	11.9
PM7_Energy_Gap_ev	7.574
PM7_Global_Hardness_ev	3.787
PM7_Global_Softness_ev	0.2640612622128334
PM7_Chemical_Potential_ev	-8.113
PM7_Electronigativity_ev	8.113
PM7_Back_Donation_Energy_ev	-0.94675
PM7_Electrophilicity_ev	8.690357670979667
OPENEYE_Name	2-[1-[(2-acetamidothiazol-5-yl)methyl]piperidin-1-ium-4-ylidene]-~{N}-cyclohexyl-acetamide
SMILES	c1c(sc(n1)NC(=O)C)C[NH+]2CCC(=CC(=O)NC3CCCCC3)CC2
Canonical_SMILES	CC(=O)Nc1ncc(s1)C[N@@H+]1CC/C(=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)/p+1/fC19H29N4O2S/h21-23H/q+1
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)/p+1
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:55nCCCCCCCCCCCCCCCCCCCNN+NNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:2.769,4.0388,0;1.7718,4.1135,0;2.382,5.6138,0;;0,-1,0;.866,-1.5,0;1.6285,7.1733,0;-.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;1.7019,8.1706,0;1.1275,3.3488,0;3.1463,4.9664,0;0,2.0104,0;2.4555,6.6111,0;.866,-2.5,0;1.7321,-1,0;.7281,6.7383,0;1.5288,5.0838,0;3.0324,3.6138,0;-.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;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;.433,-2.75,0;-.3221,2.3928,0;
Duplicates	CHEMBL5194370_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194370_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194370_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194370_p7.sdf