CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110150_p0_t0 (10949)

Formula C₂₂H₂₇N₃O₅S₂

MW 477.59

InChIKey OJIRXOJLGUOAQE-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 15

Unbranched_Chain 12

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.57

logP 4.9359

PSA 177.81

MR 130.294

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.22728

PM7_Total_Energy_ev -5451.23402

PM7_Electronic_Energy_ev -47208.77167

PM7_Dipole_Debye 10.05866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.427

PM7_LUMO_Energy_ev -1.446

PM7_COSMO_Area_square_ang 465.69

PM7_COSMO_Volue_cubic_ang 569.32

PM7_Electron_Affinity_ev 1.446

PM7_Ionization_Energy_ev 8.427

PM7_Energy_Gap_ev 6.981

PM7_Global_Hardness_ev 3.4905

PM7_Global_Softness_ev 0.28649190660363844

PM7_Chemical_Potential_ev -4.9365

PM7_Electronigativity_ev 4.9365

PM7_Back_Donation_Energy_ev -0.872625

PM7_Electrophilicity_ev 3.4907652556940265

OPENEYE_Name 7-[2-[2-[3-[2-(4-nitrophenyl)ethoxy]propylsulfanyl]ethylamino]ethyl]-1,3-benzothiazole-2,4-diol

SMILES c1cc(ccc1CCOCCCSCCNCCc2ccc(c3c2sc(n3)O)O)[N+](=O)[O-]

Canonical_SMILES Oc1sc2c(n1)c(O)ccc2CCNCCSCCCOCCc1ccc(cc1)[N](=O)O

InChI 1/C22H27N3O5S2/c26-19-7-4-17(21-20(19)24-22(27)32-21)8-10-23-11-15-31-14-1-12-30-13-9-16-2-5-18(6-3-16)25(28)29/h2-7,23,26H,1,8-15H2,(H,24,27)/f/h27H

InChI_3D 1S/C22H28N3O5S2/c26-19-7-4-17(21-20(19)24-22(27)32-21)8-10-23-11-15-31-14-1-12-30-13-9-16-2-5-18(6-3-16)25(28)29/h2-7,23,26H,1,8-15H2,(H,24,27)(H,28,29)

AuxInfo 1/1/N:16,1,2,3,4,5,6,15,14,17,18,20,19,21,22,7,8,10,11,9,12,13,24,23,25,28,29,26,27,30,32,31/E:(2,3)(5,6)(28,29)/F:m/E:m/CRV:25.5/rA:59nCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;;s4d5;s6d9;d8s9;;s7;s8;;s15;;s14;s16;s16;s18;s9d13;s17s18;s10;s25;d25;s11;s13;s19s20;s12s13;s21s22;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s28;s29;/rC:-8.6569,9.0113,0;-7.7894,10.5138,0;0,1.0058,0;-9.5274,9.5139,0;-8.6599,11.0164,0;;-7.7923,9.5138,0;.868,1.5138,0;1.736,-.0012,0;-9.5333,10.519,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;-6.9262,9.0138,0;.868,2.5138,0;-3.4621,7.0138,0;.868,3.5138,0;.002,5.0138,0;-6.0602,8.5138,0;-4.3282,7.5138,0;-2.5961,6.5138,0;-.864,5.5138,0;2.6938,-.3125,0;.868,4.5138,0;-10.3993,11.019,0;-11.2654,10.519,0;-10.3993,12.019,0;.8675,-1.4978,0;4.2858,.5024,0;-5.1942,8.0138,0;2.6938,1.3169,0;-1.7301,6.0138,0;-8.6561,8.5113,0;-7.356,10.7632,0;-.4337,1.2545,0;-9.9597,9.2626,0;-8.6584,11.5164,0;-.4327,-.2506,0;-6.6762,9.4468,0;-7.1762,8.5808,0;.368,2.5138,0;1.368,2.5138,0;-3.2121,7.4468,0;-3.7121,6.5808,0;.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;-2.3461,6.9468,0;-2.8461,6.0808,0;-1.114,5.0808,0;-.614,5.9468,0;1.301,4.7638,0;1.3004,-1.748,0;4.5358,.9354,0;

Duplicates CHEMBL110150_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110150_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110150_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110150_p0_t0.sdf

Formula	C₂₂H₂₇N₃O₅S₂
MW	477.59
InChIKey	OJIRXOJLGUOAQE-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	15
Unbranched_Chain	12
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.57
logP	4.9359
PSA	177.81
MR	130.294
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.22728
PM7_Total_Energy_ev	-5451.23402
PM7_Electronic_Energy_ev	-47208.77167
PM7_Dipole_Debye	10.05866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.427
PM7_LUMO_Energy_ev	-1.446
PM7_COSMO_Area_square_ang	465.69
PM7_COSMO_Volue_cubic_ang	569.32
PM7_Electron_Affinity_ev	1.446
PM7_Ionization_Energy_ev	8.427
PM7_Energy_Gap_ev	6.981
PM7_Global_Hardness_ev	3.4905
PM7_Global_Softness_ev	0.28649190660363844
PM7_Chemical_Potential_ev	-4.9365
PM7_Electronigativity_ev	4.9365
PM7_Back_Donation_Energy_ev	-0.872625
PM7_Electrophilicity_ev	3.4907652556940265
OPENEYE_Name	7-[2-[2-[3-[2-(4-nitrophenyl)ethoxy]propylsulfanyl]ethylamino]ethyl]-1,3-benzothiazole-2,4-diol
SMILES	c1cc(ccc1CCOCCCSCCNCCc2ccc(c3c2sc(n3)O)O)[N+](=O)[O-]
Canonical_SMILES	Oc1sc2c(n1)c(O)ccc2CCNCCSCCCOCCc1ccc(cc1)[N](=O)O
InChI	1/C22H27N3O5S2/c26-19-7-4-17(21-20(19)24-22(27)32-21)8-10-23-11-15-31-14-1-12-30-13-9-16-2-5-18(6-3-16)25(28)29/h2-7,23,26H,1,8-15H2,(H,24,27)/f/h27H
InChI_3D	1S/C22H28N3O5S2/c26-19-7-4-17(21-20(19)24-22(27)32-21)8-10-23-11-15-31-14-1-12-30-13-9-16-2-5-18(6-3-16)25(28)29/h2-7,23,26H,1,8-15H2,(H,24,27)(H,28,29)
AuxInfo	1/1/N:16,1,2,3,4,5,6,15,14,17,18,20,19,21,22,7,8,10,11,9,12,13,24,23,25,28,29,26,27,30,32,31/E:(2,3)(5,6)(28,29)/F:m/E:m/CRV:25.5/rA:59nCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;;s4d5;s6d9;d8s9;;s7;s8;;s15;;s14;s16;s16;s18;s9d13;s17s18;s10;s25;d25;s11;s13;s19s20;s12s13;s21s22;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s28;s29;/rC:-8.6569,9.0113,0;-7.7894,10.5138,0;0,1.0058,0;-9.5274,9.5139,0;-8.6599,11.0164,0;;-7.7923,9.5138,0;.868,1.5138,0;1.736,-.0012,0;-9.5333,10.519,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;-6.9262,9.0138,0;.868,2.5138,0;-3.4621,7.0138,0;.868,3.5138,0;.002,5.0138,0;-6.0602,8.5138,0;-4.3282,7.5138,0;-2.5961,6.5138,0;-.864,5.5138,0;2.6938,-.3125,0;.868,4.5138,0;-10.3993,11.019,0;-11.2654,10.519,0;-10.3993,12.019,0;.8675,-1.4978,0;4.2858,.5024,0;-5.1942,8.0138,0;2.6938,1.3169,0;-1.7301,6.0138,0;-8.6561,8.5113,0;-7.356,10.7632,0;-.4337,1.2545,0;-9.9597,9.2626,0;-8.6584,11.5164,0;-.4327,-.2506,0;-6.6762,9.4468,0;-7.1762,8.5808,0;.368,2.5138,0;1.368,2.5138,0;-3.2121,7.4468,0;-3.7121,6.5808,0;.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;-2.3461,6.9468,0;-2.8461,6.0808,0;-1.114,5.0808,0;-.614,5.9468,0;1.301,4.7638,0;1.3004,-1.748,0;4.5358,.9354,0;
Duplicates	CHEMBL110150_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110150_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110150_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110150_p0_t0.sdf