CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110161_p7_t0 (10968)

Formula C₂₄H₃₄N₃O₃S₂

MW 476.67

InChIKey WVEVYONTFWPTNL-KRJUMXSSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 15

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 3.9955

PSA 158.75

MR 138.069

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.82133

PM7_Total_Energy_ev -5198.09832

PM7_Electronic_Energy_ev -53969.51049

PM7_Dipole_Debye 8.76503

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.849

PM7_LUMO_Energy_ev -3.897

PM7_COSMO_Area_square_ang 402.92

PM7_COSMO_Volue_cubic_ang 589.97

PM7_Electron_Affinity_ev 3.897

PM7_Ionization_Energy_ev 10.849

PM7_Energy_Gap_ev 6.952

PM7_Global_Hardness_ev 3.476

PM7_Global_Softness_ev 0.28768699654775604

PM7_Chemical_Potential_ev -7.373

PM7_Electronigativity_ev 7.373

PM7_Back_Donation_Energy_ev -0.869

PM7_Electrophilicity_ev 7.819494965477561

OPENEYE_Name [3-[2-[2-(2-aminophenyl)ethoxy]ethylsulfanyl]-2,2-dimethyl-propyl]-[2-(2,4-dihydroxy-1,3-benzothiazol-7-yl)ethyl]ammonium

SMILES c1ccc(c(c1)CCOCCSCC(C)(C)C[NH2+]CCc2ccc(c3c2sc(n3)O)O)N

Canonical_SMILES Oc1sc2c(n1)c(O)ccc2CC[NH2+]CC(CSCCOCCc1ccccc1N)(C)C

InChI 1/C24H33N3O3S2/c1-24(2,16-31-14-13-30-12-10-17-5-3-4-6-19(17)25)15-26-11-9-18-7-8-20(28)21-22(18)32-23(29)27-21/h3-8,26,28H,9-16,25H2,1-2H3,(H,27,29)/p+1/fC24H34N3O3S2/h26,29H/q+1

InChI_3D 1S/C24H33N3O3S2/c1-24(2,16-31-14-13-30-12-10-17-5-3-4-6-19(17)25)15-26-11-9-18-7-8-20(28)21-22(18)32-23(29)27-21/h3-8,26,28H,9-16,25H2,1-2H3,(H,27,29)/p+1

AuxInfo 1/1/N:14,15,1,2,3,5,4,6,17,16,18,20,21,22,19,23,7,8,10,11,9,12,13,24,26,27,25,28,29,30,32,31/E:(1,2)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d3;s4;;d5s7;s6d9;d8s9;;;;s7;s8;s17;;s16;;s21;;s14s15s19s23;s9d13;s10;s18s19;s11;s13;s20s21;s12s13;s22s23;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s26;s27;s28;s29;s27;/rC:-8.6321,7.3859,0;-9.1371,6.5227,0;-7.632,7.3858,0;0,1.0058,0;-8.6371,5.6507,0;;-7.132,6.5138,0;.868,1.5138,0;1.736,-.0012,0;-7.632,5.6418,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;1.868,6.5138,0;.868,7.5138,0;-6.132,6.5138,0;.868,2.5138,0;.868,3.5138,0;.868,5.5138,0;-5.132,6.5138,0;-3.132,6.5138,0;-2.132,6.5138,0;-.132,6.5138,0;.868,6.5138,0;2.6938,-.3125,0;-7.1346,4.7743,0;.868,4.5138,0;.8675,-1.4978,0;4.2858,.5024,0;-4.132,6.5138,0;2.6938,1.3169,0;-1.132,6.5138,0;-8.8808,7.8196,0;-9.6371,6.5249,0;-7.3814,7.8184,0;-.4337,1.2545,0;-8.8897,5.2192,0;-.4327,-.2506,0;1.868,6.0138,0;1.868,7.0138,0;2.368,6.5138,0;.368,7.5138,0;1.368,7.5138,0;.868,8.0138,0;-6.132,6.0138,0;-6.132,7.0138,0;1.368,2.5138,0;.368,2.5138,0;1.368,3.5138,0;.368,3.5138,0;.368,5.5138,0;1.368,5.5138,0;-5.132,6.0138,0;-5.132,7.0138,0;-3.132,7.0138,0;-3.132,6.0138,0;-2.132,6.0138,0;-2.132,7.0138,0;-.132,7.0138,0;-.132,6.0138,0;-7.3858,4.3421,0;-6.6346,4.7729,0;1.368,4.5138,0;1.3004,-1.748,0;4.5358,.9354,0;.368,4.5138,0;

Duplicates CHEMBL110161_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110161_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110161_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110161_p7_t0.sdf

Formula	C₂₄H₃₄N₃O₃S₂
MW	476.67
InChIKey	WVEVYONTFWPTNL-KRJUMXSSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	15
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	3.9955
PSA	158.75
MR	138.069
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.82133
PM7_Total_Energy_ev	-5198.09832
PM7_Electronic_Energy_ev	-53969.51049
PM7_Dipole_Debye	8.76503
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.849
PM7_LUMO_Energy_ev	-3.897
PM7_COSMO_Area_square_ang	402.92
PM7_COSMO_Volue_cubic_ang	589.97
PM7_Electron_Affinity_ev	3.897
PM7_Ionization_Energy_ev	10.849
PM7_Energy_Gap_ev	6.952
PM7_Global_Hardness_ev	3.476
PM7_Global_Softness_ev	0.28768699654775604
PM7_Chemical_Potential_ev	-7.373
PM7_Electronigativity_ev	7.373
PM7_Back_Donation_Energy_ev	-0.869
PM7_Electrophilicity_ev	7.819494965477561
OPENEYE_Name	[3-[2-[2-(2-aminophenyl)ethoxy]ethylsulfanyl]-2,2-dimethyl-propyl]-[2-(2,4-dihydroxy-1,3-benzothiazol-7-yl)ethyl]ammonium
SMILES	c1ccc(c(c1)CCOCCSCC(C)(C)C[NH2+]CCc2ccc(c3c2sc(n3)O)O)N
Canonical_SMILES	Oc1sc2c(n1)c(O)ccc2CC[NH2+]CC(CSCCOCCc1ccccc1N)(C)C
InChI	1/C24H33N3O3S2/c1-24(2,16-31-14-13-30-12-10-17-5-3-4-6-19(17)25)15-26-11-9-18-7-8-20(28)21-22(18)32-23(29)27-21/h3-8,26,28H,9-16,25H2,1-2H3,(H,27,29)/p+1/fC24H34N3O3S2/h26,29H/q+1
InChI_3D	1S/C24H33N3O3S2/c1-24(2,16-31-14-13-30-12-10-17-5-3-4-6-19(17)25)15-26-11-9-18-7-8-20(28)21-22(18)32-23(29)27-21/h3-8,26,28H,9-16,25H2,1-2H3,(H,27,29)/p+1
AuxInfo	1/1/N:14,15,1,2,3,5,4,6,17,16,18,20,21,22,19,23,7,8,10,11,9,12,13,24,26,27,25,28,29,30,32,31/E:(1,2)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d3;s4;;d5s7;s6d9;d8s9;;;;s7;s8;s17;;s16;;s21;;s14s15s19s23;s9d13;s10;s18s19;s11;s13;s20s21;s12s13;s22s23;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s26;s27;s28;s29;s27;/rC:-8.6321,7.3859,0;-9.1371,6.5227,0;-7.632,7.3858,0;0,1.0058,0;-8.6371,5.6507,0;;-7.132,6.5138,0;.868,1.5138,0;1.736,-.0012,0;-7.632,5.6418,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;1.868,6.5138,0;.868,7.5138,0;-6.132,6.5138,0;.868,2.5138,0;.868,3.5138,0;.868,5.5138,0;-5.132,6.5138,0;-3.132,6.5138,0;-2.132,6.5138,0;-.132,6.5138,0;.868,6.5138,0;2.6938,-.3125,0;-7.1346,4.7743,0;.868,4.5138,0;.8675,-1.4978,0;4.2858,.5024,0;-4.132,6.5138,0;2.6938,1.3169,0;-1.132,6.5138,0;-8.8808,7.8196,0;-9.6371,6.5249,0;-7.3814,7.8184,0;-.4337,1.2545,0;-8.8897,5.2192,0;-.4327,-.2506,0;1.868,6.0138,0;1.868,7.0138,0;2.368,6.5138,0;.368,7.5138,0;1.368,7.5138,0;.868,8.0138,0;-6.132,6.0138,0;-6.132,7.0138,0;1.368,2.5138,0;.368,2.5138,0;1.368,3.5138,0;.368,3.5138,0;.368,5.5138,0;1.368,5.5138,0;-5.132,6.0138,0;-5.132,7.0138,0;-3.132,7.0138,0;-3.132,6.0138,0;-2.132,6.0138,0;-2.132,7.0138,0;-.132,7.0138,0;-.132,6.0138,0;-7.3858,4.3421,0;-6.6346,4.7729,0;1.368,4.5138,0;1.3004,-1.748,0;4.5358,.9354,0;.368,4.5138,0;
Duplicates	CHEMBL110161_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110161_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110161_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110161_p7_t0.sdf