CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109857_p0_t1 (10623)

Formula C₂₂H₃₄N₃O₂S

MW 404.59

InChIKey YOUXNTAIILPODE-ZZVMDPLINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.04

logP 3.0204

PSA 91.43

MR 126.17

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.47094

PM7_Total_Energy_ev -4481.35496

PM7_Electronic_Energy_ev -39874.54179

PM7_Dipole_Debye 23.25788

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.973

PM7_LUMO_Energy_ev -3.491

PM7_COSMO_Area_square_ang 442.87

PM7_COSMO_Volue_cubic_ang 522.19

PM7_Electron_Affinity_ev 3.491

PM7_Ionization_Energy_ev 10.973

PM7_Energy_Gap_ev 7.482

PM7_Global_Hardness_ev 3.741

PM7_Global_Softness_ev 0.2673082063619353

PM7_Chemical_Potential_ev -7.232

PM7_Electronigativity_ev 7.232

PM7_Back_Donation_Energy_ev -0.93525

PM7_Electrophilicity_ev 6.99035338144881

OPENEYE_Name 2-[(~{E})-[(5~{Z})-5-[(3,5-di~{tert}-butyl-4-hydroxy-phenyl)methylene]-4-oxo-thiazolidin-2-ylidene]amino]ethyl-dimethyl-ammonium

SMILES c1c(cc(c(c1C(C)(C)C)O)C(C)(C)C)C=C2C(=O)NC(=NCC[NH+](C)C)S2

Canonical_SMILES C[NH+](CC/N=C/1NC(=O)/C(=C/c2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)/S1)C

InChI 1/C22H33N3O2S/c1-21(2,3)15-11-14(12-16(18(15)26)22(4,5)6)13-17-19(27)24-20(28-17)23-9-10-25(7)8/h11-13,26H,9-10H2,1-8H3,(H,23,24,27)/p+1/fC22H34N3O2S/h24-25H/q+1

InChI_3D 1S/C22H33N3O2S/c1-21(2,3)15-11-14(12-16(18(15)26)22(4,5)6)13-17-19(27)24-20(28-17)23-9-10-25(7)8/h11-13,26H,9-10H2,1-8H3,(H,23,24,27)/p+1/b17-13-

AuxInfo 1/1/N:11,12,13,14,15,16,17,18,19,20,1,2,10,3,4,5,7,6,8,9,21,22,23,24,25,27,26,28/E:(1,2,3,4,5,6)(7,8)(11,12)(15,16)(21,22)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;s7;;s3w7;;;;;;;;;;s19;s4s11s12s13;s5s14s15s16;w9s19;s8s9;s17s18s20;d8;s6;s7s9;s1;s2;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s24;s25;s27;/rC:-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;-1.3476,-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;1.9143,4.4025,0;3.1014,5.1711,0;2.4738,2.2375,0;2.683,3.2154,0;-2.325,-2.0367,0;-4.6479,.5411,0;2.2646,1.2597,0;1.0014,0,0;2.8922,4.1933,0;-.5889,-.8082,0;-4.7941,-1.9261,0;.5007,1.5426,0;-1.3136,-.54,0;-3.0543,1.3917,0;-1.3618,1.7496,0;-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;1.8097,3.9135,0;2.0189,4.8914,0;1.4254,4.5071,0;2.6125,5.2757,0;3.5903,5.0665,0;3.206,5.6601,0;2.9627,2.1329,0;1.9848,2.3421,0;2.1941,3.32,0;3.1719,3.1108,0;1.2948,-.4048,0;3.3811,4.0887,0;-4.69,-2.4152,0;

Duplicates CHEMBL109857_p0_t1;CHEMBL109857_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109857_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109857_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109857_p0_t1.sdf

Formula	C₂₂H₃₄N₃O₂S
MW	404.59
InChIKey	YOUXNTAIILPODE-ZZVMDPLINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.04
logP	3.0204
PSA	91.43
MR	126.17
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.47094
PM7_Total_Energy_ev	-4481.35496
PM7_Electronic_Energy_ev	-39874.54179
PM7_Dipole_Debye	23.25788
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.973
PM7_LUMO_Energy_ev	-3.491
PM7_COSMO_Area_square_ang	442.87
PM7_COSMO_Volue_cubic_ang	522.19
PM7_Electron_Affinity_ev	3.491
PM7_Ionization_Energy_ev	10.973
PM7_Energy_Gap_ev	7.482
PM7_Global_Hardness_ev	3.741
PM7_Global_Softness_ev	0.2673082063619353
PM7_Chemical_Potential_ev	-7.232
PM7_Electronigativity_ev	7.232
PM7_Back_Donation_Energy_ev	-0.93525
PM7_Electrophilicity_ev	6.99035338144881
OPENEYE_Name	2-[(~{E})-[(5~{Z})-5-[(3,5-di~{tert}-butyl-4-hydroxy-phenyl)methylene]-4-oxo-thiazolidin-2-ylidene]amino]ethyl-dimethyl-ammonium
SMILES	c1c(cc(c(c1C(C)(C)C)O)C(C)(C)C)C=C2C(=O)NC(=NCC[NH+](C)C)S2
Canonical_SMILES	C[NH+](CC/N=C/1NC(=O)/C(=C/c2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)/S1)C
InChI	1/C22H33N3O2S/c1-21(2,3)15-11-14(12-16(18(15)26)22(4,5)6)13-17-19(27)24-20(28-17)23-9-10-25(7)8/h11-13,26H,9-10H2,1-8H3,(H,23,24,27)/p+1/fC22H34N3O2S/h24-25H/q+1
InChI_3D	1S/C22H33N3O2S/c1-21(2,3)15-11-14(12-16(18(15)26)22(4,5)6)13-17-19(27)24-20(28-17)23-9-10-25(7)8/h11-13,26H,9-10H2,1-8H3,(H,23,24,27)/p+1/b17-13-
AuxInfo	1/1/N:11,12,13,14,15,16,17,18,19,20,1,2,10,3,4,5,7,6,8,9,21,22,23,24,25,27,26,28/E:(1,2,3,4,5,6)(7,8)(11,12)(15,16)(21,22)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;s7;;s3w7;;;;;;;;;;s19;s4s11s12s13;s5s14s15s16;w9s19;s8s9;s17s18s20;d8;s6;s7s9;s1;s2;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s24;s25;s27;/rC:-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;-1.3476,-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;1.9143,4.4025,0;3.1014,5.1711,0;2.4738,2.2375,0;2.683,3.2154,0;-2.325,-2.0367,0;-4.6479,.5411,0;2.2646,1.2597,0;1.0014,0,0;2.8922,4.1933,0;-.5889,-.8082,0;-4.7941,-1.9261,0;.5007,1.5426,0;-1.3136,-.54,0;-3.0543,1.3917,0;-1.3618,1.7496,0;-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;1.8097,3.9135,0;2.0189,4.8914,0;1.4254,4.5071,0;2.6125,5.2757,0;3.5903,5.0665,0;3.206,5.6601,0;2.9627,2.1329,0;1.9848,2.3421,0;2.1941,3.32,0;3.1719,3.1108,0;1.2948,-.4048,0;3.3811,4.0887,0;-4.69,-2.4152,0;
Duplicates	CHEMBL109857_p0_t1;CHEMBL109857_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109857_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109857_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109857_p0_t1.sdf