CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111167_p7_t0 (12133)

Formula C₂₂H₃₀N₃O₅S₂

MW 480.62

InChIKey FZNJKQJMNONISU-SEUBYRFJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 16

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.63

logP 2.8539

PSA 161.98

MR 128.485

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.73185

PM7_Total_Energy_ev -5488.58717

PM7_Electronic_Energy_ev -54121.3649

PM7_Dipole_Debye 10.49043

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.334

PM7_LUMO_Energy_ev -3.746

PM7_COSMO_Area_square_ang 392.05

PM7_COSMO_Volue_cubic_ang 567.95

PM7_Electron_Affinity_ev 3.746

PM7_Ionization_Energy_ev 11.334

PM7_Energy_Gap_ev 7.588

PM7_Global_Hardness_ev 3.794

PM7_Global_Softness_ev 0.2635740643120717

PM7_Chemical_Potential_ev -7.54

PM7_Electronigativity_ev 7.54

PM7_Back_Donation_Energy_ev -0.9485

PM7_Electrophilicity_ev 7.492303637322087

OPENEYE_Name 2-(2,4-dihydroxy-1,3-benzothiazol-7-yl)ethyl-[2-[3-(2-phenylethoxy)propylsulfonylamino]ethyl]ammonium

SMILES c1ccc(cc1)CCOCCCS(=O)(=O)NCC[NH2+]CCc2ccc(c3c2sc(n3)O)O

Canonical_SMILES Oc1sc2c(n1)c(O)ccc2CC[NH2+]CCNS(=O)(=O)CCCOCCc1ccccc1

InChI 1/C22H29N3O5S2/c26-19-8-7-18(21-20(19)25-22(27)31-21)9-11-23-12-13-24-32(28,29)16-4-14-30-15-10-17-5-2-1-3-6-17/h1-3,5-8,23-24,26H,4,9-16H2,(H,25,27)/p+1/fC22H30N3O5S2/h23,27H/q+1

InChI_3D 1S/C22H29N3O5S2/c26-19-8-7-18(21-20(19)25-22(27)31-21)9-11-23-12-13-24-32(28,29)16-4-14-30-15-10-17-5-2-1-3-6-17/h1-3,5-8,23-24,26H,4,9-16H2,(H,25,27)/p+1

AuxInfo 1/1/N:1,2,3,16,4,5,6,7,15,14,17,18,19,21,20,22,8,9,11,10,12,13,24,25,23,28,29,26,27,30,31,32/E:(2,3)(5,6)(28,29)/F:m/E:m/CRV:32.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;s8;s9;;s15;;s18;s14;s16;s16;s10d13;s17s18;s19;;;s11;s13;s20s21;s12s13;s22s25d26d27;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;s24;s25;s28;s29;s24;/rC:-7.8013,12.519,0;-6.9367,13.0215,0;-7.8042,11.519,0;-6.0661,12.5189,0;-6.9336,11.0164,0;0,1.0058,0;;-6.0602,11.5138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;-5.1942,11.0138,0;.868,2.5138,0;-1.7301,9.0138,0;.868,3.5138,0;.868,5.5138,0;.868,6.5138,0;-4.3281,10.5138,0;-2.5961,9.5138,0;-.864,8.5138,0;2.6938,-.3125,0;.868,4.5138,0;.868,7.5138,0;.502,8.8798,0;-.498,7.1478,0;.8675,-1.4978,0;4.2858,.5024,0;-3.4621,10.0138,0;2.6938,1.3169,0;.002,8.0138,0;-8.2343,12.769,0;-6.9374,13.5215,0;-8.2375,11.2696,0;-5.6339,12.7702,0;-6.9351,10.5164,0;-.4337,1.2545,0;-.4327,-.2506,0;-4.9442,11.4468,0;-5.4442,10.5808,0;.368,2.5138,0;1.368,2.5138,0;-1.4801,9.4468,0;-1.9801,8.5808,0;.368,3.5138,0;1.368,3.5138,0;1.368,5.5138,0;.368,5.5138,0;.368,6.5138,0;1.368,6.5138,0;-4.0781,10.9468,0;-4.5781,10.0808,0;-2.8461,9.0808,0;-2.3461,9.9468,0;-.614,8.9468,0;-1.114,8.0808,0;.368,4.5138,0;1.301,7.7638,0;1.3004,-1.748,0;4.5358,.9354,0;1.368,4.5138,0;

Duplicates CHEMBL111167_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111167_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111167_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111167_p7_t0.sdf

Formula	C₂₂H₃₀N₃O₅S₂
MW	480.62
InChIKey	FZNJKQJMNONISU-SEUBYRFJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	16
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.63
logP	2.8539
PSA	161.98
MR	128.485
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.73185
PM7_Total_Energy_ev	-5488.58717
PM7_Electronic_Energy_ev	-54121.3649
PM7_Dipole_Debye	10.49043
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.334
PM7_LUMO_Energy_ev	-3.746
PM7_COSMO_Area_square_ang	392.05
PM7_COSMO_Volue_cubic_ang	567.95
PM7_Electron_Affinity_ev	3.746
PM7_Ionization_Energy_ev	11.334
PM7_Energy_Gap_ev	7.588
PM7_Global_Hardness_ev	3.794
PM7_Global_Softness_ev	0.2635740643120717
PM7_Chemical_Potential_ev	-7.54
PM7_Electronigativity_ev	7.54
PM7_Back_Donation_Energy_ev	-0.9485
PM7_Electrophilicity_ev	7.492303637322087
OPENEYE_Name	2-(2,4-dihydroxy-1,3-benzothiazol-7-yl)ethyl-[2-[3-(2-phenylethoxy)propylsulfonylamino]ethyl]ammonium
SMILES	c1ccc(cc1)CCOCCCS(=O)(=O)NCC[NH2+]CCc2ccc(c3c2sc(n3)O)O
Canonical_SMILES	Oc1sc2c(n1)c(O)ccc2CC[NH2+]CCNS(=O)(=O)CCCOCCc1ccccc1
InChI	1/C22H29N3O5S2/c26-19-8-7-18(21-20(19)25-22(27)31-21)9-11-23-12-13-24-32(28,29)16-4-14-30-15-10-17-5-2-1-3-6-17/h1-3,5-8,23-24,26H,4,9-16H2,(H,25,27)/p+1/fC22H30N3O5S2/h23,27H/q+1
InChI_3D	1S/C22H29N3O5S2/c26-19-8-7-18(21-20(19)25-22(27)31-21)9-11-23-12-13-24-32(28,29)16-4-14-30-15-10-17-5-2-1-3-6-17/h1-3,5-8,23-24,26H,4,9-16H2,(H,25,27)/p+1
AuxInfo	1/1/N:1,2,3,16,4,5,6,7,15,14,17,18,19,21,20,22,8,9,11,10,12,13,24,25,23,28,29,26,27,30,31,32/E:(2,3)(5,6)(28,29)/F:m/E:m/CRV:32.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;s8;s9;;s15;;s18;s14;s16;s16;s10d13;s17s18;s19;;;s11;s13;s20s21;s12s13;s22s25d26d27;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;s24;s25;s28;s29;s24;/rC:-7.8013,12.519,0;-6.9367,13.0215,0;-7.8042,11.519,0;-6.0661,12.5189,0;-6.9336,11.0164,0;0,1.0058,0;;-6.0602,11.5138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;-5.1942,11.0138,0;.868,2.5138,0;-1.7301,9.0138,0;.868,3.5138,0;.868,5.5138,0;.868,6.5138,0;-4.3281,10.5138,0;-2.5961,9.5138,0;-.864,8.5138,0;2.6938,-.3125,0;.868,4.5138,0;.868,7.5138,0;.502,8.8798,0;-.498,7.1478,0;.8675,-1.4978,0;4.2858,.5024,0;-3.4621,10.0138,0;2.6938,1.3169,0;.002,8.0138,0;-8.2343,12.769,0;-6.9374,13.5215,0;-8.2375,11.2696,0;-5.6339,12.7702,0;-6.9351,10.5164,0;-.4337,1.2545,0;-.4327,-.2506,0;-4.9442,11.4468,0;-5.4442,10.5808,0;.368,2.5138,0;1.368,2.5138,0;-1.4801,9.4468,0;-1.9801,8.5808,0;.368,3.5138,0;1.368,3.5138,0;1.368,5.5138,0;.368,5.5138,0;.368,6.5138,0;1.368,6.5138,0;-4.0781,10.9468,0;-4.5781,10.0808,0;-2.8461,9.0808,0;-2.3461,9.9468,0;-.614,8.9468,0;-1.114,8.0808,0;.368,4.5138,0;1.301,7.7638,0;1.3004,-1.748,0;4.5358,.9354,0;1.368,4.5138,0;
Duplicates	CHEMBL111167_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111167_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111167_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111167_p7_t0.sdf