CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111438_t1 (12463)

Formula C₂₀H₂₅N₃O₂S

MW 371.5

InChIKey LKBAFEZJUPGYBI-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.83

logP 4.74708

PSA 110.78

MR 112.152

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.20037

PM7_Total_Energy_ev -4119.95132

PM7_Electronic_Energy_ev -34469.77568

PM7_Dipole_Debye 7.47682

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.221

PM7_LUMO_Energy_ev -1.365

PM7_COSMO_Area_square_ang 387.99

PM7_COSMO_Volue_cubic_ang 461.9

PM7_Electron_Affinity_ev 1.365

PM7_Ionization_Energy_ev 9.221

PM7_Energy_Gap_ev 7.856

PM7_Global_Hardness_ev 3.928

PM7_Global_Softness_ev 0.2545824847250509

PM7_Chemical_Potential_ev -5.293

PM7_Electronigativity_ev 5.293

PM7_Back_Donation_Energy_ev -0.982

PM7_Electrophilicity_ev 3.5661722250509165

OPENEYE_Name (~{E})-[(5~{Z})-5-[1-(3,5-di~{tert}-butyl-4-hydroxy-phenyl)ethylidene]-4-oxo-thiazolidin-2-ylidene]cyanamide

SMILES C(#N)N=C1NC(=O)C(=C(c2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)C)S1

Canonical_SMILES N#C/N=C1/S/C(=C(c2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)/C)/C(=O)N1

InChI 1/C20H25N3O2S/c1-11(16-17(25)23-18(26-16)22-10-21)12-8-13(19(2,3)4)15(24)14(9-12)20(5,6)7/h8-9,24H,1-7H3,(H,22,23,25)/f/h23H

InChI_3D 1S/C20H25N3O2S/c1-11(16-17(25)23-18(26-16)22-10-21)12-8-13(19(2,3)4)15(24)14(9-12)20(5,6)7/h8-9,24H,1-7H3,(H,22,23,25)/b16-11-

AuxInfo 1/1/N:12,13,14,15,16,17,18,2,3,1,11,4,5,6,7,8,9,10,19,20,21,23,22,25,24,26/E:(2,3,4,5,6,7)(8,9)(13,14)(19,20)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2s3;s2;d3;d5s6;;s8;;s4w8;s11;;;;;;;s5s13s14s15;s6s16s17s18;t1;s9s10;s1w10;d9;s7;s8s10;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s22;s25;/rC:3.0068,.5895,0;-1.7894,-.3864,0;-2.9509,.9026,0;-2.0006,.5911,0;-2.5362,-1.0593,0;-3.6976,.2297,0;-3.4941,-.7547,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;-1.466,2.2386,0;-1.3476,-1.8255,0;-3.3025,-2.2479,0;-2.1138,-3.0142,0;-4.9593,-.4092,0;-5.5981,.8526,0;-4.3364,1.4914,0;-2.325,-2.0367,0;-4.6479,.5411,0;3.7491,-.0806,0;1.0014,0,0;2.2646,1.2597,0;-.5889,-.8082,0;-4.7941,-1.9261,0;.5007,1.5426,0;-1.3136,-.54,0;-3.0543,1.3917,0;-1.955,2.1345,0;-.9769,2.3428,0;-1.5701,2.7277,0;-1.4531,-1.3368,0;-1.242,-2.3143,0;-.8588,-1.7199,0;-3.1969,-2.7366,0;-3.408,-1.7592,0;-3.7912,-2.3535,0;-1.6251,-2.9086,0;-2.6026,-3.1197,0;-2.0082,-3.5029,0;-4.4842,-.5649,0;-5.4345,-.2534,0;-5.1151,-.8843,0;-5.7539,.3774,0;-5.4424,1.3277,0;-6.0733,1.0083,0;-4.8116,1.6471,0;-4.1807,1.9665,0;-3.8613,1.3356,0;1.2948,-.4048,0;-4.69,-2.4152,0;

Duplicates CHEMBL111438_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111438_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111438_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111438_t1.sdf

Formula	C₂₀H₂₅N₃O₂S
MW	371.5
InChIKey	LKBAFEZJUPGYBI-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.83
logP	4.74708
PSA	110.78
MR	112.152
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.20037
PM7_Total_Energy_ev	-4119.95132
PM7_Electronic_Energy_ev	-34469.77568
PM7_Dipole_Debye	7.47682
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.221
PM7_LUMO_Energy_ev	-1.365
PM7_COSMO_Area_square_ang	387.99
PM7_COSMO_Volue_cubic_ang	461.9
PM7_Electron_Affinity_ev	1.365
PM7_Ionization_Energy_ev	9.221
PM7_Energy_Gap_ev	7.856
PM7_Global_Hardness_ev	3.928
PM7_Global_Softness_ev	0.2545824847250509
PM7_Chemical_Potential_ev	-5.293
PM7_Electronigativity_ev	5.293
PM7_Back_Donation_Energy_ev	-0.982
PM7_Electrophilicity_ev	3.5661722250509165
OPENEYE_Name	(~{E})-[(5~{Z})-5-[1-(3,5-di~{tert}-butyl-4-hydroxy-phenyl)ethylidene]-4-oxo-thiazolidin-2-ylidene]cyanamide
SMILES	C(#N)N=C1NC(=O)C(=C(c2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)C)S1
Canonical_SMILES	N#C/N=C1/S/C(=C(c2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)/C)/C(=O)N1
InChI	1/C20H25N3O2S/c1-11(16-17(25)23-18(26-16)22-10-21)12-8-13(19(2,3)4)15(24)14(9-12)20(5,6)7/h8-9,24H,1-7H3,(H,22,23,25)/f/h23H
InChI_3D	1S/C20H25N3O2S/c1-11(16-17(25)23-18(26-16)22-10-21)12-8-13(19(2,3)4)15(24)14(9-12)20(5,6)7/h8-9,24H,1-7H3,(H,22,23,25)/b16-11-
AuxInfo	1/1/N:12,13,14,15,16,17,18,2,3,1,11,4,5,6,7,8,9,10,19,20,21,23,22,25,24,26/E:(2,3,4,5,6,7)(8,9)(13,14)(19,20)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2s3;s2;d3;d5s6;;s8;;s4w8;s11;;;;;;;s5s13s14s15;s6s16s17s18;t1;s9s10;s1w10;d9;s7;s8s10;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s22;s25;/rC:3.0068,.5895,0;-1.7894,-.3864,0;-2.9509,.9026,0;-2.0006,.5911,0;-2.5362,-1.0593,0;-3.6976,.2297,0;-3.4941,-.7547,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;-1.466,2.2386,0;-1.3476,-1.8255,0;-3.3025,-2.2479,0;-2.1138,-3.0142,0;-4.9593,-.4092,0;-5.5981,.8526,0;-4.3364,1.4914,0;-2.325,-2.0367,0;-4.6479,.5411,0;3.7491,-.0806,0;1.0014,0,0;2.2646,1.2597,0;-.5889,-.8082,0;-4.7941,-1.9261,0;.5007,1.5426,0;-1.3136,-.54,0;-3.0543,1.3917,0;-1.955,2.1345,0;-.9769,2.3428,0;-1.5701,2.7277,0;-1.4531,-1.3368,0;-1.242,-2.3143,0;-.8588,-1.7199,0;-3.1969,-2.7366,0;-3.408,-1.7592,0;-3.7912,-2.3535,0;-1.6251,-2.9086,0;-2.6026,-3.1197,0;-2.0082,-3.5029,0;-4.4842,-.5649,0;-5.4345,-.2534,0;-5.1151,-.8843,0;-5.7539,.3774,0;-5.4424,1.3277,0;-6.0733,1.0083,0;-4.8116,1.6471,0;-4.1807,1.9665,0;-3.8613,1.3356,0;1.2948,-.4048,0;-4.69,-2.4152,0;
Duplicates	CHEMBL111438_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111438_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111438_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111438_t1.sdf