CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110194_m2 (11007)

Formula C₂₅H₂₇N₄OS₂

MW 463.63

InChIKey CKPXGACEKLFZLF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.55

logP 4.9569

PSA 93.27

MR 137.469

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 196.32102

PM7_Total_Energy_ev -4821.97393

PM7_Electronic_Energy_ev -46519.53651

PM7_Dipole_Debye 10.74453

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.37

PM7_LUMO_Energy_ev -4.497

PM7_COSMO_Area_square_ang 434.59

PM7_COSMO_Volue_cubic_ang 553.5

PM7_Electron_Affinity_ev 4.497

PM7_Ionization_Energy_ev 10.37

PM7_Energy_Gap_ev 5.873

PM7_Global_Hardness_ev 2.9365

PM7_Global_Softness_ev 0.34054146092286736

PM7_Chemical_Potential_ev -7.4335

PM7_Electronigativity_ev 7.4335

PM7_Back_Donation_Energy_ev -0.734125

PM7_Electrophilicity_ev 9.408636514558147

OPENEYE_Name (2~{E},5~{E})-1,3-diethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)imidazolidin-4-one

SMILES c1ccc2c(c1)[n+](c(s2)C=c3n(c(=C4N(c5ccccc5S4)C)c(=O)n3CC)CC)CC

Canonical_SMILES CCn1c(/C=c2/n(CC)c(=O)/c(=c/3sc4c(n3C)cccc4)/n2CC)sc2c1cccc2

InChI 1/C25H27N4OS2/c1-5-27-18-13-9-11-15-20(18)31-22(27)16-21-28(6-2)23(24(30)29(21)7-3)25-26(4)17-12-8-10-14-19(17)32-25/h8-16H,5-7H2,1-4H3/q+1

InChI_3D 1S/C25H27N4OS2/c1-5-27-18-13-9-11-15-20(18)31-22(27)16-21-28(6-2)23(24(30)29(21)7-3)25-26(4)17-12-8-10-14-19(17)32-25/h8-16H,5-7H2,1-4H3/b21-16+,25-23+

AuxInfo 1/0/N:19,20,21,22,23,24,25,2,1,4,3,6,5,8,7,18,10,9,12,11,17,13,14,16,15,27,26,28,29,30,31,32/CRV:27+1/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;w14;s14;;s13w17;;;;;s19;s20;s21;s9d13s23;s10s15s22;s14s17s24;s16s17s25;d16;s11s13;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;/rC:;5.1735,7.2698,0;0,1.0058,0;4.1733,7.1645,0;.868,-.4978,0;5.7594,6.4586,0;.868,1.5138,0;3.7589,6.2481,0;1.736,-.0012,0;5.3564,5.5434,0;1.736,1.0058,0;4.3549,5.438,0;3.2858,.5023,0;5.1224,2.9549,0;5.0178,3.9494,0;5.9878,2.4538,0;4.7857,1.3684,0;4.2858,.5024,0;3.3117,-2.2146,0;2.4228,2.6992,0;7.1272,-.008,0;6.7444,4.4157,0;3.0028,-1.2636,0;3.401,2.4915,0;6.4559,.7332,0;2.6938,-.3125,0;5.7662,4.6234,0;4.3792,2.2838,0;5.7846,1.4744,0;6.9007,2.8622,0;2.6938,1.3169,0;4.1458,4.4529,0;-.4327,-.2506,0;5.3775,7.7263,0;-.4337,1.2545,0;3.8805,7.5698,0;.8677,-.9978,0;6.2567,6.5112,0;.868,2.0138,0;3.2616,6.1958,0;4.5358,.0694,0;3.7873,-2.0602,0;2.8362,-2.3691,0;3.4662,-2.6902,0;2.3189,2.2101,0;2.5266,3.1883,0;1.9337,2.803,0;7.4978,.3277,0;6.7566,-.3436,0;7.4628,-.3786,0;6.6405,3.9266,0;6.8483,4.9048,0;7.2335,4.3118,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.5048,2.9806,0;3.2971,2.0024,0;6.0853,.3976,0;6.8265,1.0689,0;

Duplicates CHEMBL110194_m2;CHEMBL1180009

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110194_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110194_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110194_m2.sdf

Formula	C₂₅H₂₇N₄OS₂
MW	463.63
InChIKey	CKPXGACEKLFZLF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.55
logP	4.9569
PSA	93.27
MR	137.469
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	196.32102
PM7_Total_Energy_ev	-4821.97393
PM7_Electronic_Energy_ev	-46519.53651
PM7_Dipole_Debye	10.74453
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.37
PM7_LUMO_Energy_ev	-4.497
PM7_COSMO_Area_square_ang	434.59
PM7_COSMO_Volue_cubic_ang	553.5
PM7_Electron_Affinity_ev	4.497
PM7_Ionization_Energy_ev	10.37
PM7_Energy_Gap_ev	5.873
PM7_Global_Hardness_ev	2.9365
PM7_Global_Softness_ev	0.34054146092286736
PM7_Chemical_Potential_ev	-7.4335
PM7_Electronigativity_ev	7.4335
PM7_Back_Donation_Energy_ev	-0.734125
PM7_Electrophilicity_ev	9.408636514558147
OPENEYE_Name	(2~{E},5~{E})-1,3-diethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)imidazolidin-4-one
SMILES	c1ccc2c(c1)[n+](c(s2)C=c3n(c(=C4N(c5ccccc5S4)C)c(=O)n3CC)CC)CC
Canonical_SMILES	CCn1c(/C=c2/n(CC)c(=O)/c(=c/3sc4c(n3C)cccc4)/n2CC)sc2c1cccc2
InChI	1/C25H27N4OS2/c1-5-27-18-13-9-11-15-20(18)31-22(27)16-21-28(6-2)23(24(30)29(21)7-3)25-26(4)17-12-8-10-14-19(17)32-25/h8-16H,5-7H2,1-4H3/q+1
InChI_3D	1S/C25H27N4OS2/c1-5-27-18-13-9-11-15-20(18)31-22(27)16-21-28(6-2)23(24(30)29(21)7-3)25-26(4)17-12-8-10-14-19(17)32-25/h8-16H,5-7H2,1-4H3/b21-16+,25-23+
AuxInfo	1/0/N:19,20,21,22,23,24,25,2,1,4,3,6,5,8,7,18,10,9,12,11,17,13,14,16,15,27,26,28,29,30,31,32/CRV:27+1/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;w14;s14;;s13w17;;;;;s19;s20;s21;s9d13s23;s10s15s22;s14s17s24;s16s17s25;d16;s11s13;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;/rC:;5.1735,7.2698,0;0,1.0058,0;4.1733,7.1645,0;.868,-.4978,0;5.7594,6.4586,0;.868,1.5138,0;3.7589,6.2481,0;1.736,-.0012,0;5.3564,5.5434,0;1.736,1.0058,0;4.3549,5.438,0;3.2858,.5023,0;5.1224,2.9549,0;5.0178,3.9494,0;5.9878,2.4538,0;4.7857,1.3684,0;4.2858,.5024,0;3.3117,-2.2146,0;2.4228,2.6992,0;7.1272,-.008,0;6.7444,4.4157,0;3.0028,-1.2636,0;3.401,2.4915,0;6.4559,.7332,0;2.6938,-.3125,0;5.7662,4.6234,0;4.3792,2.2838,0;5.7846,1.4744,0;6.9007,2.8622,0;2.6938,1.3169,0;4.1458,4.4529,0;-.4327,-.2506,0;5.3775,7.7263,0;-.4337,1.2545,0;3.8805,7.5698,0;.8677,-.9978,0;6.2567,6.5112,0;.868,2.0138,0;3.2616,6.1958,0;4.5358,.0694,0;3.7873,-2.0602,0;2.8362,-2.3691,0;3.4662,-2.6902,0;2.3189,2.2101,0;2.5266,3.1883,0;1.9337,2.803,0;7.4978,.3277,0;6.7566,-.3436,0;7.4628,-.3786,0;6.6405,3.9266,0;6.8483,4.9048,0;7.2335,4.3118,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.5048,2.9806,0;3.2971,2.0024,0;6.0853,.3976,0;6.8265,1.0689,0;
Duplicates	CHEMBL110194_m2;CHEMBL1180009
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110194_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110194_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110194_m2.sdf