CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111623_p7_t0 (12677)

Formula C₂₃H₃₁N₂O₄S₂

MW 463.63

InChIKey FJEYXFBRIWZZPW-HYDUAOHJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 15

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.52

logP 4.1121

PSA 140.72

MR 129.405

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.15674

PM7_Total_Energy_ev -5143.44384

PM7_Electronic_Energy_ev -40133.92016

PM7_Dipole_Debye 15.55869

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.925

PM7_LUMO_Energy_ev -3.976

PM7_COSMO_Area_square_ang 504.06

PM7_COSMO_Volue_cubic_ang 558.83

PM7_Electron_Affinity_ev 3.976

PM7_Ionization_Energy_ev 10.925

PM7_Energy_Gap_ev 6.949

PM7_Global_Hardness_ev 3.4745

PM7_Global_Softness_ev 0.2878111958555188

PM7_Chemical_Potential_ev -7.4505

PM7_Electronigativity_ev 7.4505

PM7_Back_Donation_Energy_ev -0.868625

PM7_Electrophilicity_ev 7.988192581666427

OPENEYE_Name 2-(2,4-dihydroxy-1,3-benzothiazol-7-yl)ethyl-[6-(2-phenylethylsulfonyl)hexyl]ammonium

SMILES c1ccc(cc1)CCS(=O)(=O)CCCCCC[NH2+]CCc2ccc(c3c2sc(n3)O)O

Canonical_SMILES Oc1sc2c(n1)c(O)ccc2CC[NH2+]CCCCCCS(=O)(=O)CCc1ccccc1

InChI 1/C23H30N2O4S2/c26-20-11-10-19(22-21(20)25-23(27)30-22)12-15-24-14-6-1-2-7-16-31(28,29)17-13-18-8-4-3-5-9-18/h3-5,8-11,24,26H,1-2,6-7,12-17H2,(H,25,27)/p+1/fC23H31N2O4S2/h24,27H/q+1

InChI_3D 1S/C23H30N2O4S2/c26-20-11-10-19(22-21(20)25-23(27)30-22)12-15-24-14-6-1-2-7-16-31(28,29)17-13-18-8-4-3-5-9-18/h3-5,8-11,24,26H,1-2,6-7,12-17H2,(H,25,27)/p+1

AuxInfo 1/1/N:16,17,1,2,3,18,19,4,5,6,7,15,14,21,20,23,22,8,9,11,10,12,13,25,24,28,29,26,27,30,31/E:(4,5)(8,9)(28,29)/F:m/E:m/CRV:31.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;s8;s9;;s16;s16;s17;s15;s18;s14;s19;s10d13;s20s21;;;s11;s13;s12s13;s22s23d26d27;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s28;s29;s25;/rC:.868,16.5242,0;1.7355,16.0267,0;.0005,16.0267,0;1.7355,15.0215,0;.0005,15.0215,0;0,1.0058,0;;.868,14.5138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;.868,13.5138,0;.868,2.5138,0;.868,7.5138,0;.868,8.5138,0;.868,6.5138,0;.868,9.5138,0;.868,3.5138,0;.868,5.5138,0;.868,12.5138,0;.868,10.5138,0;2.6938,-.3125,0;.868,4.5138,0;1.868,11.5138,0;-.132,11.5138,0;.8675,-1.4978,0;4.2858,.5024,0;2.6938,1.3169,0;.868,11.5138,0;.868,17.0242,0;2.1682,16.2773,0;-.4321,16.2773,0;2.1693,14.7728,0;-.4332,14.7728,0;-.4337,1.2545,0;-.4327,-.2506,0;1.368,13.5138,0;.368,13.5138,0;.368,2.5138,0;1.368,2.5138,0;1.368,7.5138,0;.368,7.5138,0;.368,8.5138,0;1.368,8.5138,0;1.368,6.5138,0;.368,6.5138,0;.368,9.5138,0;1.368,9.5138,0;.368,3.5138,0;1.368,3.5138,0;1.368,5.5138,0;.368,5.5138,0;1.368,12.5138,0;.368,12.5138,0;.368,10.5138,0;1.368,10.5138,0;.368,4.5138,0;1.3004,-1.748,0;4.5358,.9354,0;1.368,4.5138,0;

Duplicates CHEMBL111623_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111623_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111623_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111623_p7_t0.sdf

Formula	C₂₃H₃₁N₂O₄S₂
MW	463.63
InChIKey	FJEYXFBRIWZZPW-HYDUAOHJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	15
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.52
logP	4.1121
PSA	140.72
MR	129.405
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.15674
PM7_Total_Energy_ev	-5143.44384
PM7_Electronic_Energy_ev	-40133.92016
PM7_Dipole_Debye	15.55869
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.925
PM7_LUMO_Energy_ev	-3.976
PM7_COSMO_Area_square_ang	504.06
PM7_COSMO_Volue_cubic_ang	558.83
PM7_Electron_Affinity_ev	3.976
PM7_Ionization_Energy_ev	10.925
PM7_Energy_Gap_ev	6.949
PM7_Global_Hardness_ev	3.4745
PM7_Global_Softness_ev	0.2878111958555188
PM7_Chemical_Potential_ev	-7.4505
PM7_Electronigativity_ev	7.4505
PM7_Back_Donation_Energy_ev	-0.868625
PM7_Electrophilicity_ev	7.988192581666427
OPENEYE_Name	2-(2,4-dihydroxy-1,3-benzothiazol-7-yl)ethyl-[6-(2-phenylethylsulfonyl)hexyl]ammonium
SMILES	c1ccc(cc1)CCS(=O)(=O)CCCCCC[NH2+]CCc2ccc(c3c2sc(n3)O)O
Canonical_SMILES	Oc1sc2c(n1)c(O)ccc2CC[NH2+]CCCCCCS(=O)(=O)CCc1ccccc1
InChI	1/C23H30N2O4S2/c26-20-11-10-19(22-21(20)25-23(27)30-22)12-15-24-14-6-1-2-7-16-31(28,29)17-13-18-8-4-3-5-9-18/h3-5,8-11,24,26H,1-2,6-7,12-17H2,(H,25,27)/p+1/fC23H31N2O4S2/h24,27H/q+1
InChI_3D	1S/C23H30N2O4S2/c26-20-11-10-19(22-21(20)25-23(27)30-22)12-15-24-14-6-1-2-7-16-31(28,29)17-13-18-8-4-3-5-9-18/h3-5,8-11,24,26H,1-2,6-7,12-17H2,(H,25,27)/p+1
AuxInfo	1/1/N:16,17,1,2,3,18,19,4,5,6,7,15,14,21,20,23,22,8,9,11,10,12,13,25,24,28,29,26,27,30,31/E:(4,5)(8,9)(28,29)/F:m/E:m/CRV:31.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;s8;s9;;s16;s16;s17;s15;s18;s14;s19;s10d13;s20s21;;;s11;s13;s12s13;s22s23d26d27;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s28;s29;s25;/rC:.868,16.5242,0;1.7355,16.0267,0;.0005,16.0267,0;1.7355,15.0215,0;.0005,15.0215,0;0,1.0058,0;;.868,14.5138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;.868,13.5138,0;.868,2.5138,0;.868,7.5138,0;.868,8.5138,0;.868,6.5138,0;.868,9.5138,0;.868,3.5138,0;.868,5.5138,0;.868,12.5138,0;.868,10.5138,0;2.6938,-.3125,0;.868,4.5138,0;1.868,11.5138,0;-.132,11.5138,0;.8675,-1.4978,0;4.2858,.5024,0;2.6938,1.3169,0;.868,11.5138,0;.868,17.0242,0;2.1682,16.2773,0;-.4321,16.2773,0;2.1693,14.7728,0;-.4332,14.7728,0;-.4337,1.2545,0;-.4327,-.2506,0;1.368,13.5138,0;.368,13.5138,0;.368,2.5138,0;1.368,2.5138,0;1.368,7.5138,0;.368,7.5138,0;.368,8.5138,0;1.368,8.5138,0;1.368,6.5138,0;.368,6.5138,0;.368,9.5138,0;1.368,9.5138,0;.368,3.5138,0;1.368,3.5138,0;1.368,5.5138,0;.368,5.5138,0;1.368,12.5138,0;.368,12.5138,0;.368,10.5138,0;1.368,10.5138,0;.368,4.5138,0;1.3004,-1.748,0;4.5358,.9354,0;1.368,4.5138,0;
Duplicates	CHEMBL111623_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111623_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111623_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111623_p7_t0.sdf