CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198450 (2541376)

Formula C₂₀H₂₆N₂O₄S

MW 390.5

InChIKey QSHIMAUHGOXBSC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.37

logP 3.7138

PSA 88.6

MR 106.961

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.082

PM7_Total_Energy_ev -4534.74209

PM7_Electronic_Energy_ev -41146.32057

PM7_Dipole_Debye 4.18011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.59

PM7_LUMO_Energy_ev -0.603

PM7_COSMO_Area_square_ang 364.87

PM7_COSMO_Volue_cubic_ang 452.04

PM7_Electron_Affinity_ev 0.603

PM7_Ionization_Energy_ev 8.59

PM7_Energy_Gap_ev 7.987

PM7_Global_Hardness_ev 3.9935

PM7_Global_Softness_ev 0.25040691123075

PM7_Chemical_Potential_ev -4.5965

PM7_Electronigativity_ev 4.5965

PM7_Back_Donation_Energy_ev -0.998375

PM7_Electrophilicity_ev 2.645275103292851

OPENEYE_Name (1~{R},4~{S},5~{R},8~{S},9~{R},12~{R},13~{R})-1,5,9-trimethyl-11-[(~{E})-2-thienylmethyleneamino]-14,15,16-trioxa-11-azatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-one

SMILES c1cc(sc1)C=NN2C(=O)C(C3CCC(C4C35C2OC(CC4)(OO5)C)C)C

Canonical_SMILES C[C@@H]1CC[C@@H]2[C@@]34[C@H]1CC[C@@](OO3)(O[C@H]4N(C(=O)[C@@H]2C)/N=C/c1cccs1)C

InChI 1/C20H26N2O4S/c1-12-6-7-16-13(2)17(23)22(21-11-14-5-4-10-27-14)18-20(16)15(12)8-9-19(3,24-18)25-26-20/h4-5,10-13,15-16,18H,6-9H2,1-3H3

InChI_3D 1S/C20H26N2O4S/c1-12-6-7-16-13(2)17(23)22(21-11-14-5-4-10-27-14)18-20(16)15(12)8-9-19(3,24-18)25-26-20/h4-5,10-13,15-16,18H,6-9H2,1-3H3/b21-11+/t12-,13-,15+,16+,18-,19-,20-/m1/s1

AuxInfo 1/0/N:19,18,20,1,2,9,7,8,10,3,6,14,11,4,13,12,5,15,17,16,21,22,23,24,26,25,27/rA:53cCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s4;;;s7;s8;s5;s7s11;s8;s9s13;;s12s13s15;s10;s11;s14;s17;w6;s5s15s21;d5;s15s17;s16;s17s25;s3s4;s1;s2;s3;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;4.1678,1.8749,0;2.2648,1.2595,0;6.28,3.4681,0;4.1616,5.5817,0;6.4893,4.4459,0;3.1617,5.5682,0;5.1193,2.1825,0;5.3285,3.1604,0;4.7956,4.8084,0;5.7471,5.1161,0;3.6913,3.3845,0;4.5863,3.8306,0;2.5488,4.778,0;5.3604,.4492,0;7.1276,6.1916,0;1.7682,6.3442,0;2.4741,2.2373,0;3.4256,2.545,0;3.9585,.897,0;2.7846,3.8061,0;5.3285,3.1604,0;6.3153,3.3228,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;2.6359,.9244,0;6.7797,3.4499,0;6.3489,2.9728,0;4.0437,6.0676,0;4.6091,5.8048,0;6.7549,4.8696,0;6.9526,4.258,0;2.7083,5.779,0;3.2663,6.0571,0;5.6189,2.1644,0;4.8528,3.0065,0;4.3097,4.6906,0;5.513,5.5579,0;3.6845,3.8845,0;5.8556,.5181,0;4.8651,.3803,0;5.4293,-.046,0;7.4349,5.7971,0;7.5221,6.4989,0;6.8204,6.586,0;1.3207,6.1212,0;2.2157,6.5672,0;1.5452,6.7917,0;

Duplicates CHEMBL5198450

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198450.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198450.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198450.sdf

Formula	C₂₀H₂₆N₂O₄S
MW	390.5
InChIKey	QSHIMAUHGOXBSC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.37
logP	3.7138
PSA	88.6
MR	106.961
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.082
PM7_Total_Energy_ev	-4534.74209
PM7_Electronic_Energy_ev	-41146.32057
PM7_Dipole_Debye	4.18011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.59
PM7_LUMO_Energy_ev	-0.603
PM7_COSMO_Area_square_ang	364.87
PM7_COSMO_Volue_cubic_ang	452.04
PM7_Electron_Affinity_ev	0.603
PM7_Ionization_Energy_ev	8.59
PM7_Energy_Gap_ev	7.987
PM7_Global_Hardness_ev	3.9935
PM7_Global_Softness_ev	0.25040691123075
PM7_Chemical_Potential_ev	-4.5965
PM7_Electronigativity_ev	4.5965
PM7_Back_Donation_Energy_ev	-0.998375
PM7_Electrophilicity_ev	2.645275103292851
OPENEYE_Name	(1~{R},4~{S},5~{R},8~{S},9~{R},12~{R},13~{R})-1,5,9-trimethyl-11-[(~{E})-2-thienylmethyleneamino]-14,15,16-trioxa-11-azatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-one
SMILES	c1cc(sc1)C=NN2C(=O)C(C3CCC(C4C35C2OC(CC4)(OO5)C)C)C
Canonical_SMILES	C[C@@H]1CC[C@@H]2[C@@]34[C@H]1CC[C@@](OO3)(O[C@H]4N(C(=O)[C@@H]2C)/N=C/c1cccs1)C
InChI	1/C20H26N2O4S/c1-12-6-7-16-13(2)17(23)22(21-11-14-5-4-10-27-14)18-20(16)15(12)8-9-19(3,24-18)25-26-20/h4-5,10-13,15-16,18H,6-9H2,1-3H3
InChI_3D	1S/C20H26N2O4S/c1-12-6-7-16-13(2)17(23)22(21-11-14-5-4-10-27-14)18-20(16)15(12)8-9-19(3,24-18)25-26-20/h4-5,10-13,15-16,18H,6-9H2,1-3H3/b21-11+/t12-,13-,15+,16+,18-,19-,20-/m1/s1
AuxInfo	1/0/N:19,18,20,1,2,9,7,8,10,3,6,14,11,4,13,12,5,15,17,16,21,22,23,24,26,25,27/rA:53cCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s4;;;s7;s8;s5;s7s11;s8;s9s13;;s12s13s15;s10;s11;s14;s17;w6;s5s15s21;d5;s15s17;s16;s17s25;s3s4;s1;s2;s3;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;4.1678,1.8749,0;2.2648,1.2595,0;6.28,3.4681,0;4.1616,5.5817,0;6.4893,4.4459,0;3.1617,5.5682,0;5.1193,2.1825,0;5.3285,3.1604,0;4.7956,4.8084,0;5.7471,5.1161,0;3.6913,3.3845,0;4.5863,3.8306,0;2.5488,4.778,0;5.3604,.4492,0;7.1276,6.1916,0;1.7682,6.3442,0;2.4741,2.2373,0;3.4256,2.545,0;3.9585,.897,0;2.7846,3.8061,0;5.3285,3.1604,0;6.3153,3.3228,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;2.6359,.9244,0;6.7797,3.4499,0;6.3489,2.9728,0;4.0437,6.0676,0;4.6091,5.8048,0;6.7549,4.8696,0;6.9526,4.258,0;2.7083,5.779,0;3.2663,6.0571,0;5.6189,2.1644,0;4.8528,3.0065,0;4.3097,4.6906,0;5.513,5.5579,0;3.6845,3.8845,0;5.8556,.5181,0;4.8651,.3803,0;5.4293,-.046,0;7.4349,5.7971,0;7.5221,6.4989,0;6.8204,6.586,0;1.3207,6.1212,0;2.2157,6.5672,0;1.5452,6.7917,0;
Duplicates	CHEMBL5198450
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198450.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198450.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198450.sdf