CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190919 (2533180)

Formula C₂₁H₂₁N₃O₂S

MW 379.48

InChIKey NCOAEUBTDOBROX-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 11.36669

PM7_Total_Energy_ev -4187.89483

PM7_Electronic_Energy_ev -33040.39198

PM7_Dipole_Debye 3.74924

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.242

PM7_LUMO_Energy_ev -0.83

PM7_COSMO_Area_square_ang 397.44

PM7_COSMO_Volue_cubic_ang 444.75

PM7_Electron_Affinity_ev 0.83

PM7_Ionization_Energy_ev 8.242

PM7_Energy_Gap_ev 7.412

PM7_Global_Hardness_ev 3.706

PM7_Global_Softness_ev 0.26983270372369134

PM7_Chemical_Potential_ev -4.536

PM7_Electronigativity_ev 4.536

PM7_Back_Donation_Energy_ev -0.9265

PM7_Electrophilicity_ev 2.7759438747976253

OPENEYE_Name (2~{S})-~{N}-(4-methoxyphenyl)-2-(5-phenylthiazol-2-yl)pyrrolidine-1-carboxamide

SMILES c1ccc(cc1)c2cnc(s2)C3CCCN3C(=O)Nc4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)NC(=O)N1CCC[C@H]1c1ncc(s1)c1ccccc1

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

InChI_3D 1S/C21H21N3O2S/c1-26-17-11-9-16(10-12-17)23-21(25)24-13-5-8-18(24)20-22-14-19(27-20)15-6-3-2-4-7-15/h2-4,6-7,9-12,14,18H,5,8,13H2,1H3,(H,23,25)/t18-/m0/s1

AuxInfo 1/1/N:21,1,2,3,17,4,5,18,6,7,8,9,19,10,11,12,13,20,14,15,16,22,24,23,25,26,27/E:(3,4)(6,7)(9,10)(11,12)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d4s5;s6d7;s8d9;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;-1.4728,2.2424,0;-2.0083,.5921,0;7.2733,.5343,0;5.9862,-.6292,0;7.9474,-.2114,0;6.6603,-1.3749,0;;-1.2577,1.2606,0;6.2961,.3216,0;7.6442,-1.1698,0;-.3065,.9519,0;1.3131,.9519,0;4.6478,.8537,0;3.3166,3.0767,0;2.5726,2.4063,0;4.1815,2.5748,0;2.9782,1.4905,0;9.2926,-1.7018,0;1.0014,0,0;3.9773,1.5955,0;5.6256,1.0635,0;4.3406,-.098,0;8.3148,-1.9116,0;.5007,1.5426,0;-3.6455,2.0354,0;-2.5338,3.0415,0;-3.3364,.5682,0;-1.1024,2.5782,0;-1.9056,.1028,0;7.4262,1.0103,0;5.4972,-.7334,0;8.4359,-.1051,0;6.5053,-1.8502,0;-.2944,-.4041,0;2.9452,3.4114,0;3.611,3.4808,0;2.1393,2.1568,0;2.2789,2.8109,0;4.3849,3.0316,0;4.6573,2.4212,0;3.0818,1.0013,0;9.1877,-1.213,0;9.3975,-2.1907,0;9.7814,-1.5969,0;5.7791,1.5393,0;

Duplicates CHEMBL5190919

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190919.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190919.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190919.sdf

Formula	C₂₁H₂₁N₃O₂S
MW	379.48
InChIKey	NCOAEUBTDOBROX-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	11.36669
PM7_Total_Energy_ev	-4187.89483
PM7_Electronic_Energy_ev	-33040.39198
PM7_Dipole_Debye	3.74924
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.242
PM7_LUMO_Energy_ev	-0.83
PM7_COSMO_Area_square_ang	397.44
PM7_COSMO_Volue_cubic_ang	444.75
PM7_Electron_Affinity_ev	0.83
PM7_Ionization_Energy_ev	8.242
PM7_Energy_Gap_ev	7.412
PM7_Global_Hardness_ev	3.706
PM7_Global_Softness_ev	0.26983270372369134
PM7_Chemical_Potential_ev	-4.536
PM7_Electronigativity_ev	4.536
PM7_Back_Donation_Energy_ev	-0.9265
PM7_Electrophilicity_ev	2.7759438747976253
OPENEYE_Name	(2~{S})-~{N}-(4-methoxyphenyl)-2-(5-phenylthiazol-2-yl)pyrrolidine-1-carboxamide
SMILES	c1ccc(cc1)c2cnc(s2)C3CCCN3C(=O)Nc4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)NC(=O)N1CCC[C@H]1c1ncc(s1)c1ccccc1
InChI	1/C21H21N3O2S/c1-26-17-11-9-16(10-12-17)23-21(25)24-13-5-8-18(24)20-22-14-19(27-20)15-6-3-2-4-7-15/h2-4,6-7,9-12,14,18H,5,8,13H2,1H3,(H,23,25)/f/h23H
InChI_3D	1S/C21H21N3O2S/c1-26-17-11-9-16(10-12-17)23-21(25)24-13-5-8-18(24)20-22-14-19(27-20)15-6-3-2-4-7-15/h2-4,6-7,9-12,14,18H,5,8,13H2,1H3,(H,23,25)/t18-/m0/s1
AuxInfo	1/1/N:21,1,2,3,17,4,5,18,6,7,8,9,19,10,11,12,13,20,14,15,16,22,24,23,25,26,27/E:(3,4)(6,7)(9,10)(11,12)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d4s5;s6d7;s8d9;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;-1.4728,2.2424,0;-2.0083,.5921,0;7.2733,.5343,0;5.9862,-.6292,0;7.9474,-.2114,0;6.6603,-1.3749,0;;-1.2577,1.2606,0;6.2961,.3216,0;7.6442,-1.1698,0;-.3065,.9519,0;1.3131,.9519,0;4.6478,.8537,0;3.3166,3.0767,0;2.5726,2.4063,0;4.1815,2.5748,0;2.9782,1.4905,0;9.2926,-1.7018,0;1.0014,0,0;3.9773,1.5955,0;5.6256,1.0635,0;4.3406,-.098,0;8.3148,-1.9116,0;.5007,1.5426,0;-3.6455,2.0354,0;-2.5338,3.0415,0;-3.3364,.5682,0;-1.1024,2.5782,0;-1.9056,.1028,0;7.4262,1.0103,0;5.4972,-.7334,0;8.4359,-.1051,0;6.5053,-1.8502,0;-.2944,-.4041,0;2.9452,3.4114,0;3.611,3.4808,0;2.1393,2.1568,0;2.2789,2.8109,0;4.3849,3.0316,0;4.6573,2.4212,0;3.0818,1.0013,0;9.1877,-1.213,0;9.3975,-2.1907,0;9.7814,-1.5969,0;5.7791,1.5393,0;
Duplicates	CHEMBL5190919
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190919.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190919.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190919.sdf