CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109715_p0_t0 (10455)

Formula C₂₃H₃₀N₂O₅S₂

MW 478.62

InChIKey LZPXBYYRSHHZFE-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 15

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 4.3268

PSA 136.58

MR 129.327

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.40452

PM7_Total_Energy_ev -5430.88111

PM7_Electronic_Energy_ev -51239.35884

PM7_Dipole_Debye 7.3815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.48

PM7_LUMO_Energy_ev -0.765

PM7_COSMO_Area_square_ang 429.72

PM7_COSMO_Volue_cubic_ang 569.45

PM7_Electron_Affinity_ev 0.765

PM7_Ionization_Energy_ev 8.48

PM7_Energy_Gap_ev 7.715

PM7_Global_Hardness_ev 3.8575

PM7_Global_Softness_ev 0.2592352559948153

PM7_Chemical_Potential_ev -4.6225

PM7_Electronigativity_ev 4.6225

PM7_Back_Donation_Energy_ev -0.964375

PM7_Electrophilicity_ev 2.769605476344783

OPENEYE_Name 7-[2-[methyl-[3-[2-(2-phenylethoxy)ethylsulfonyl]propyl]amino]ethyl]-1,3-benzothiazole-2,4-diol

SMILES c1ccc(cc1)CCOCCS(=O)(=O)CCCN(C)CCc2ccc(c3c2sc(n3)O)O

Canonical_SMILES CN(CCc1ccc(c2c1sc(n2)O)O)CCCS(=O)(=O)CCOCCc1ccccc1

InChI 1/C23H30N2O5S2/c1-25(13-10-19-8-9-20(26)21-22(19)31-23(27)24-21)12-5-16-32(28,29)17-15-30-14-11-18-6-3-2-4-7-18/h2-4,6-9,26H,5,10-17H2,1H3,(H,24,27)/f/h27H

InChI_3D 1S/C23H30N2O5S2/c1-25(13-10-19-8-9-20(26)21-22(19)31-23(27)24-21)12-5-16-32(28,29)17-15-30-14-11-18-6-3-2-4-7-18/h2-4,6-9,26H,5,10-17H2,1H3,(H,24,27)

AuxInfo 1/1/N:14,1,2,3,17,4,5,6,7,16,15,19,18,20,21,22,23,8,9,11,10,12,13,24,25,28,29,26,27,30,31,32/E:(3,4)(6,7)(28,29)/F:m/E:m/CRV:32.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;;s8;s9;;s16;s17;s15;;s17;s21;s10d13;s14s18s19;;;s11;s13;s20s21;s12s13;s22s23d26d27;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;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;1.734,5.0138,0;-6.9262,9.0138,0;.868,2.5138,0;-.8641,5.5138,0;.868,3.5138,0;.002,5.0138,0;-6.0602,8.5138,0;-4.3282,7.5138,0;-1.7301,6.0138,0;-3.4621,7.0138,0;2.6938,-.3125,0;.868,4.5138,0;-3.0961,5.6478,0;-2.0961,7.3798,0;.8675,-1.4978,0;4.2858,.5024,0;-5.1942,8.0138,0;2.6938,1.3169,0;-2.5961,6.5138,0;-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;1.484,5.4468,0;1.984,4.5808,0;2.167,5.2638,0;-6.6762,9.4468,0;-7.1762,8.5808,0;1.368,2.5138,0;.368,2.5138,0;-1.1141,5.0808,0;-.6141,5.9468,0;.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;-1.9801,5.5808,0;-1.4801,6.4468,0;-3.2121,7.4468,0;-3.7121,6.5808,0;1.3004,-1.748,0;4.5358,.9354,0;

Duplicates CHEMBL109715_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109715_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109715_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109715_p0_t0.sdf

Formula	C₂₃H₃₀N₂O₅S₂
MW	478.62
InChIKey	LZPXBYYRSHHZFE-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	15
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	4.3268
PSA	136.58
MR	129.327
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.40452
PM7_Total_Energy_ev	-5430.88111
PM7_Electronic_Energy_ev	-51239.35884
PM7_Dipole_Debye	7.3815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.48
PM7_LUMO_Energy_ev	-0.765
PM7_COSMO_Area_square_ang	429.72
PM7_COSMO_Volue_cubic_ang	569.45
PM7_Electron_Affinity_ev	0.765
PM7_Ionization_Energy_ev	8.48
PM7_Energy_Gap_ev	7.715
PM7_Global_Hardness_ev	3.8575
PM7_Global_Softness_ev	0.2592352559948153
PM7_Chemical_Potential_ev	-4.6225
PM7_Electronigativity_ev	4.6225
PM7_Back_Donation_Energy_ev	-0.964375
PM7_Electrophilicity_ev	2.769605476344783
OPENEYE_Name	7-[2-[methyl-[3-[2-(2-phenylethoxy)ethylsulfonyl]propyl]amino]ethyl]-1,3-benzothiazole-2,4-diol
SMILES	c1ccc(cc1)CCOCCS(=O)(=O)CCCN(C)CCc2ccc(c3c2sc(n3)O)O
Canonical_SMILES	CN(CCc1ccc(c2c1sc(n2)O)O)CCCS(=O)(=O)CCOCCc1ccccc1
InChI	1/C23H30N2O5S2/c1-25(13-10-19-8-9-20(26)21-22(19)31-23(27)24-21)12-5-16-32(28,29)17-15-30-14-11-18-6-3-2-4-7-18/h2-4,6-9,26H,5,10-17H2,1H3,(H,24,27)/f/h27H
InChI_3D	1S/C23H30N2O5S2/c1-25(13-10-19-8-9-20(26)21-22(19)31-23(27)24-21)12-5-16-32(28,29)17-15-30-14-11-18-6-3-2-4-7-18/h2-4,6-9,26H,5,10-17H2,1H3,(H,24,27)
AuxInfo	1/1/N:14,1,2,3,17,4,5,6,7,16,15,19,18,20,21,22,23,8,9,11,10,12,13,24,25,28,29,26,27,30,31,32/E:(3,4)(6,7)(28,29)/F:m/E:m/CRV:32.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;;s8;s9;;s16;s17;s15;;s17;s21;s10d13;s14s18s19;;;s11;s13;s20s21;s12s13;s22s23d26d27;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;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;1.734,5.0138,0;-6.9262,9.0138,0;.868,2.5138,0;-.8641,5.5138,0;.868,3.5138,0;.002,5.0138,0;-6.0602,8.5138,0;-4.3282,7.5138,0;-1.7301,6.0138,0;-3.4621,7.0138,0;2.6938,-.3125,0;.868,4.5138,0;-3.0961,5.6478,0;-2.0961,7.3798,0;.8675,-1.4978,0;4.2858,.5024,0;-5.1942,8.0138,0;2.6938,1.3169,0;-2.5961,6.5138,0;-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;1.484,5.4468,0;1.984,4.5808,0;2.167,5.2638,0;-6.6762,9.4468,0;-7.1762,8.5808,0;1.368,2.5138,0;.368,2.5138,0;-1.1141,5.0808,0;-.6141,5.9468,0;.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;-1.9801,5.5808,0;-1.4801,6.4468,0;-3.2121,7.4468,0;-3.7121,6.5808,0;1.3004,-1.748,0;4.5358,.9354,0;
Duplicates	CHEMBL109715_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109715_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109715_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109715_p0_t0.sdf