CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194913 (2537568)

Formula C₂₁H₂₁N₃O₂S

MW 379.48

InChIKey SIZGXWCRRUVIBE-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.19

logP 5.1986

PSA 82.7

MR 112.349

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.5155

PM7_Total_Energy_ev -4187.85576

PM7_Electronic_Energy_ev -33693.64409

PM7_Dipole_Debye 3.3421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.337

PM7_LUMO_Energy_ev -0.771

PM7_COSMO_Area_square_ang 393.12

PM7_COSMO_Volue_cubic_ang 444.61

PM7_Electron_Affinity_ev 0.771

PM7_Ionization_Energy_ev 8.337

PM7_Energy_Gap_ev 7.566

PM7_Global_Hardness_ev 3.783

PM7_Global_Softness_ev 0.26434047052603754

PM7_Chemical_Potential_ev -4.554

PM7_Electronigativity_ev 4.554

PM7_Back_Donation_Energy_ev -0.94575

PM7_Electrophilicity_ev 2.741067406819984

OPENEYE_Name (2~{S})-~{N}-(2-methoxyphenyl)-2-(5-phenylthiazol-2-yl)pyrrolidine-1-carboxamide

SMILES c1ccc(cc1)c2cnc(s2)C3CCCN3C(=O)Nc4ccccc4OC

Canonical_SMILES COc1ccccc1NC(=O)N1CCC[C@H]1c1ncc(s1)c1ccccc1

InChI 1/C21H21N3O2S/c1-26-18-12-6-5-10-16(18)23-21(25)24-13-7-11-17(24)20-22-14-19(27-20)15-8-3-2-4-9-15/h2-6,8-10,12,14,17H,7,11,13H2,1H3,(H,23,25)/f/h23H

InChI_3D 1S/C21H21N3O2S/c1-26-18-12-6-5-10-16(18)23-21(25)24-13-7-11-17(24)20-22-14-19(27-20)15-8-3-2-4-9-15/h2-6,8-10,12,14,17H,7,11,13H2,1H3,(H,23,25)/t17-/m0/s1

AuxInfo 1/1/N:21,1,2,3,4,5,17,6,7,8,18,9,19,10,11,12,20,13,14,15,16,22,24,23,25,26,27/E:(3,4)(8,9)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;d6s7;d8;d9s12;d10s11;;;;s17;s17;s15s18;;s10d15;s16s19s20;s12s16;d16;s13s21;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s24;/rC:-3.1699,1.8811,0;-2.429,2.5527,0;-2.9645,.9024,0;5.9415,-1.6068,0;6.9205,-1.4027,0;-1.4728,2.2424,0;-2.0083,.5921,0;5.2709,-.8649,0;7.2321,-.447,0;;-1.2577,1.2606,0;5.5825,.0908,0;6.5647,.3046,0;-.3065,.9519,0;1.3131,.9519,0;3.9342,.6228,0;2.603,2.8459,0;1.859,2.1754,0;3.4679,2.344,0;2.2646,1.2597,0;7.853,1.4623,0;1.0014,0,0;3.2637,1.3647,0;4.912,.8326,0;3.627,-.3288,0;6.8747,1.2553,0;.5007,1.5426,0;-3.6455,2.0354,0;-2.5338,3.0415,0;-3.3364,.5682,0;5.7865,-2.0822,0;7.2541,-1.7751,0;-1.1024,2.5782,0;-1.9056,.1028,0;4.7819,-.9691,0;7.7216,-.345,0;-.2944,-.4041,0;2.2316,3.1806,0;2.8974,3.25,0;1.4257,1.926,0;1.5653,2.5801,0;3.6713,2.8007,0;3.9437,2.1904,0;2.3682,.7705,0;7.9565,.9731,0;7.7496,1.9514,0;8.3422,1.5657,0;5.0655,1.3085,0;

Duplicates CHEMBL5194913

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194913.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194913.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194913.sdf

Formula	C₂₁H₂₁N₃O₂S
MW	379.48
InChIKey	SIZGXWCRRUVIBE-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.19
logP	5.1986
PSA	82.7
MR	112.349
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.5155
PM7_Total_Energy_ev	-4187.85576
PM7_Electronic_Energy_ev	-33693.64409
PM7_Dipole_Debye	3.3421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.337
PM7_LUMO_Energy_ev	-0.771
PM7_COSMO_Area_square_ang	393.12
PM7_COSMO_Volue_cubic_ang	444.61
PM7_Electron_Affinity_ev	0.771
PM7_Ionization_Energy_ev	8.337
PM7_Energy_Gap_ev	7.566
PM7_Global_Hardness_ev	3.783
PM7_Global_Softness_ev	0.26434047052603754
PM7_Chemical_Potential_ev	-4.554
PM7_Electronigativity_ev	4.554
PM7_Back_Donation_Energy_ev	-0.94575
PM7_Electrophilicity_ev	2.741067406819984
OPENEYE_Name	(2~{S})-~{N}-(2-methoxyphenyl)-2-(5-phenylthiazol-2-yl)pyrrolidine-1-carboxamide
SMILES	c1ccc(cc1)c2cnc(s2)C3CCCN3C(=O)Nc4ccccc4OC
Canonical_SMILES	COc1ccccc1NC(=O)N1CCC[C@H]1c1ncc(s1)c1ccccc1
InChI	1/C21H21N3O2S/c1-26-18-12-6-5-10-16(18)23-21(25)24-13-7-11-17(24)20-22-14-19(27-20)15-8-3-2-4-9-15/h2-6,8-10,12,14,17H,7,11,13H2,1H3,(H,23,25)/f/h23H
InChI_3D	1S/C21H21N3O2S/c1-26-18-12-6-5-10-16(18)23-21(25)24-13-7-11-17(24)20-22-14-19(27-20)15-8-3-2-4-9-15/h2-6,8-10,12,14,17H,7,11,13H2,1H3,(H,23,25)/t17-/m0/s1
AuxInfo	1/1/N:21,1,2,3,4,5,17,6,7,8,18,9,19,10,11,12,20,13,14,15,16,22,24,23,25,26,27/E:(3,4)(8,9)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;d6s7;d8;d9s12;d10s11;;;;s17;s17;s15s18;;s10d15;s16s19s20;s12s16;d16;s13s21;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s24;/rC:-3.1699,1.8811,0;-2.429,2.5527,0;-2.9645,.9024,0;5.9415,-1.6068,0;6.9205,-1.4027,0;-1.4728,2.2424,0;-2.0083,.5921,0;5.2709,-.8649,0;7.2321,-.447,0;;-1.2577,1.2606,0;5.5825,.0908,0;6.5647,.3046,0;-.3065,.9519,0;1.3131,.9519,0;3.9342,.6228,0;2.603,2.8459,0;1.859,2.1754,0;3.4679,2.344,0;2.2646,1.2597,0;7.853,1.4623,0;1.0014,0,0;3.2637,1.3647,0;4.912,.8326,0;3.627,-.3288,0;6.8747,1.2553,0;.5007,1.5426,0;-3.6455,2.0354,0;-2.5338,3.0415,0;-3.3364,.5682,0;5.7865,-2.0822,0;7.2541,-1.7751,0;-1.1024,2.5782,0;-1.9056,.1028,0;4.7819,-.9691,0;7.7216,-.345,0;-.2944,-.4041,0;2.2316,3.1806,0;2.8974,3.25,0;1.4257,1.926,0;1.5653,2.5801,0;3.6713,2.8007,0;3.9437,2.1904,0;2.3682,.7705,0;7.9565,.9731,0;7.7496,1.9514,0;8.3422,1.5657,0;5.0655,1.3085,0;
Duplicates	CHEMBL5194913
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194913.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194913.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194913.sdf