CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111623_p0_t0 (12675)

Formula C₂₃H₃₀N₂O₄S₂

MW 462.62

InChIKey FJEYXFBRIWZZPW-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 15

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.52

logP 5.5292

PSA 136.14

MR 128.148

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.25127

PM7_Total_Energy_ev -5136.38585

PM7_Electronic_Energy_ev -39706.9155

PM7_Dipole_Debye 6.42701

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.794

PM7_LUMO_Energy_ev -1.332

PM7_COSMO_Area_square_ang 501.02

PM7_COSMO_Volue_cubic_ang 556.39

PM7_Electron_Affinity_ev 1.332

PM7_Ionization_Energy_ev 8.794

PM7_Energy_Gap_ev 7.462

PM7_Global_Hardness_ev 3.731

PM7_Global_Softness_ev 0.2680246582685607

PM7_Chemical_Potential_ev -5.063

PM7_Electronigativity_ev 5.063

PM7_Back_Donation_Energy_ev -0.93275

PM7_Electrophilicity_ev 3.4352678906459393

OPENEYE_Name 7-[2-[6-(2-phenylethylsulfonyl)hexylamino]ethyl]-1,3-benzothiazole-2,4-diol

SMILES c1ccc(cc1)CCS(=O)(=O)CCCCCCNCCc2ccc(c3c2sc(n3)O)O

Canonical_SMILES Oc1sc2c(n1)c(O)ccc2CCNCCCCCCS(=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)/f/h27H

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)

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:61nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-9.5333,10.519,0;-8.6687,11.0215,0;-9.5362,9.519,0;-7.7982,10.5189,0;-8.6657,9.0164,0;0,1.0058,0;;-7.7923,9.5138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;-6.9262,9.0138,0;.868,2.5138,0;-1.7301,6.0138,0;-2.5961,6.5138,0;-.864,5.5138,0;-3.4621,7.0138,0;.868,3.5138,0;.002,5.0138,0;-6.0602,8.5138,0;-4.3282,7.5138,0;2.6938,-.3125,0;.868,4.5138,0;-4.6942,8.8798,0;-5.6942,7.1478,0;.8675,-1.4978,0;4.2858,.5024,0;2.6938,1.3169,0;-5.1942,8.0138,0;-9.9663,10.769,0;-8.6694,11.5215,0;-9.9696,9.2696,0;-7.3659,10.7702,0;-8.6672,8.5164,0;-.4337,1.2545,0;-.4327,-.2506,0;-6.6762,9.4468,0;-7.1762,8.5808,0;.368,2.5138,0;1.368,2.5138,0;-1.4801,6.4468,0;-1.9801,5.5808,0;-2.8461,6.0808,0;-2.3461,6.9468,0;-.614,5.9468,0;-1.114,5.0808,0;-3.7121,6.5808,0;-3.2121,7.4468,0;.368,3.5138,0;1.368,3.5138,0;.252,5.4468,0;-.248,4.5808,0;-5.8102,8.9468,0;-6.3102,8.0808,0;-4.5782,7.0808,0;-4.0782,7.9468,0;1.301,4.7638,0;1.3004,-1.748,0;4.5358,.9354,0;

Duplicates CHEMBL111623_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111623_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111623_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111623_p0_t0.sdf

Formula	C₂₃H₃₀N₂O₄S₂
MW	462.62
InChIKey	FJEYXFBRIWZZPW-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	15
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.52
logP	5.5292
PSA	136.14
MR	128.148
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.25127
PM7_Total_Energy_ev	-5136.38585
PM7_Electronic_Energy_ev	-39706.9155
PM7_Dipole_Debye	6.42701
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.794
PM7_LUMO_Energy_ev	-1.332
PM7_COSMO_Area_square_ang	501.02
PM7_COSMO_Volue_cubic_ang	556.39
PM7_Electron_Affinity_ev	1.332
PM7_Ionization_Energy_ev	8.794
PM7_Energy_Gap_ev	7.462
PM7_Global_Hardness_ev	3.731
PM7_Global_Softness_ev	0.2680246582685607
PM7_Chemical_Potential_ev	-5.063
PM7_Electronigativity_ev	5.063
PM7_Back_Donation_Energy_ev	-0.93275
PM7_Electrophilicity_ev	3.4352678906459393
OPENEYE_Name	7-[2-[6-(2-phenylethylsulfonyl)hexylamino]ethyl]-1,3-benzothiazole-2,4-diol
SMILES	c1ccc(cc1)CCS(=O)(=O)CCCCCCNCCc2ccc(c3c2sc(n3)O)O
Canonical_SMILES	Oc1sc2c(n1)c(O)ccc2CCNCCCCCCS(=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)/f/h27H
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)
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:61nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-9.5333,10.519,0;-8.6687,11.0215,0;-9.5362,9.519,0;-7.7982,10.5189,0;-8.6657,9.0164,0;0,1.0058,0;;-7.7923,9.5138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;-6.9262,9.0138,0;.868,2.5138,0;-1.7301,6.0138,0;-2.5961,6.5138,0;-.864,5.5138,0;-3.4621,7.0138,0;.868,3.5138,0;.002,5.0138,0;-6.0602,8.5138,0;-4.3282,7.5138,0;2.6938,-.3125,0;.868,4.5138,0;-4.6942,8.8798,0;-5.6942,7.1478,0;.8675,-1.4978,0;4.2858,.5024,0;2.6938,1.3169,0;-5.1942,8.0138,0;-9.9663,10.769,0;-8.6694,11.5215,0;-9.9696,9.2696,0;-7.3659,10.7702,0;-8.6672,8.5164,0;-.4337,1.2545,0;-.4327,-.2506,0;-6.6762,9.4468,0;-7.1762,8.5808,0;.368,2.5138,0;1.368,2.5138,0;-1.4801,6.4468,0;-1.9801,5.5808,0;-2.8461,6.0808,0;-2.3461,6.9468,0;-.614,5.9468,0;-1.114,5.0808,0;-3.7121,6.5808,0;-3.2121,7.4468,0;.368,3.5138,0;1.368,3.5138,0;.252,5.4468,0;-.248,4.5808,0;-5.8102,8.9468,0;-6.3102,8.0808,0;-4.5782,7.0808,0;-4.0782,7.9468,0;1.301,4.7638,0;1.3004,-1.748,0;4.5358,.9354,0;
Duplicates	CHEMBL111623_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111623_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111623_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111623_p0_t0.sdf