CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111167_p0_t0 (12131)

Formula C₂₂H₂₉N₃O₅S₂

MW 479.61

InChIKey FZNJKQJMNONISU-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 16

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.63

logP 4.271

PSA 157.4

MR 127.227

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.30605

PM7_Total_Energy_ev -5480.71395

PM7_Electronic_Energy_ev -49233.94295

PM7_Dipole_Debye 0.80006

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.688

PM7_LUMO_Energy_ev -1.181

PM7_COSMO_Area_square_ang 453.01

PM7_COSMO_Volue_cubic_ang 575.27

PM7_Electron_Affinity_ev 1.181

PM7_Ionization_Energy_ev 8.688

PM7_Energy_Gap_ev 7.507

PM7_Global_Hardness_ev 3.7535

PM7_Global_Softness_ev 0.2664180098574664

PM7_Chemical_Potential_ev -4.9345

PM7_Electronigativity_ev 4.9345

PM7_Back_Donation_Energy_ev -0.938375

PM7_Electrophilicity_ev 3.243544724923405

OPENEYE_Name ~{N}-[2-[2-(2,4-dihydroxy-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)propane-1-sulfonamide

SMILES c1ccc(cc1)CCOCCCS(=O)(=O)NCCNCCc2ccc(c3c2sc(n3)O)O

Canonical_SMILES Oc1sc2c(n1)c(O)ccc2CCNCCNS(=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)/f/h27H

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)

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:61nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-10.3993,1.0086,0;-10.4022,2.0086,0;-9.5347,.5061,0;-9.5317,2.5112,0;-8.6642,1.0087,0;0,1.0058,0;;-8.6583,2.0138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;-7.7923,2.5138,0;.868,2.5138,0;-4.3282,4.5138,0;.868,3.5138,0;.002,5.0138,0;-.864,5.5138,0;-6.9262,3.0138,0;-5.1942,4.0138,0;-3.4621,5.0138,0;2.6938,-.3125,0;.868,4.5138,0;-1.7301,6.0138,0;-3.0961,6.3798,0;-2.0961,4.6478,0;.8675,-1.4978,0;4.2858,.5024,0;-6.0602,3.5138,0;2.6938,1.3169,0;-2.5961,5.5138,0;-10.8323,.7586,0;-10.8356,2.258,0;-9.5355,.0061,0;-9.5332,3.0112,0;-8.2319,.7574,0;-.4337,1.2545,0;-.4327,-.2506,0;-8.0423,2.9468,0;-7.5423,2.0808,0;.368,2.5138,0;1.368,2.5138,0;-4.5782,4.9468,0;-4.0782,4.0808,0;.368,3.5138,0;1.368,3.5138,0;.252,5.4468,0;-.248,4.5808,0;-1.114,5.0808,0;-.614,5.9468,0;-7.1762,3.4468,0;-6.6762,2.5808,0;-4.9442,3.5808,0;-5.4442,4.4468,0;-3.7121,5.4468,0;-3.2121,4.5808,0;1.301,4.7638,0;-1.7301,6.5138,0;1.3004,-1.748,0;4.5358,.9354,0;

Duplicates CHEMBL111167_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111167_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111167_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111167_p0_t0.sdf

Formula	C₂₂H₂₉N₃O₅S₂
MW	479.61
InChIKey	FZNJKQJMNONISU-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	16
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.63
logP	4.271
PSA	157.4
MR	127.227
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.30605
PM7_Total_Energy_ev	-5480.71395
PM7_Electronic_Energy_ev	-49233.94295
PM7_Dipole_Debye	0.80006
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.688
PM7_LUMO_Energy_ev	-1.181
PM7_COSMO_Area_square_ang	453.01
PM7_COSMO_Volue_cubic_ang	575.27
PM7_Electron_Affinity_ev	1.181
PM7_Ionization_Energy_ev	8.688
PM7_Energy_Gap_ev	7.507
PM7_Global_Hardness_ev	3.7535
PM7_Global_Softness_ev	0.2664180098574664
PM7_Chemical_Potential_ev	-4.9345
PM7_Electronigativity_ev	4.9345
PM7_Back_Donation_Energy_ev	-0.938375
PM7_Electrophilicity_ev	3.243544724923405
OPENEYE_Name	~{N}-[2-[2-(2,4-dihydroxy-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)propane-1-sulfonamide
SMILES	c1ccc(cc1)CCOCCCS(=O)(=O)NCCNCCc2ccc(c3c2sc(n3)O)O
Canonical_SMILES	Oc1sc2c(n1)c(O)ccc2CCNCCNS(=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)/f/h27H
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)
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:61nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-10.3993,1.0086,0;-10.4022,2.0086,0;-9.5347,.5061,0;-9.5317,2.5112,0;-8.6642,1.0087,0;0,1.0058,0;;-8.6583,2.0138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;-7.7923,2.5138,0;.868,2.5138,0;-4.3282,4.5138,0;.868,3.5138,0;.002,5.0138,0;-.864,5.5138,0;-6.9262,3.0138,0;-5.1942,4.0138,0;-3.4621,5.0138,0;2.6938,-.3125,0;.868,4.5138,0;-1.7301,6.0138,0;-3.0961,6.3798,0;-2.0961,4.6478,0;.8675,-1.4978,0;4.2858,.5024,0;-6.0602,3.5138,0;2.6938,1.3169,0;-2.5961,5.5138,0;-10.8323,.7586,0;-10.8356,2.258,0;-9.5355,.0061,0;-9.5332,3.0112,0;-8.2319,.7574,0;-.4337,1.2545,0;-.4327,-.2506,0;-8.0423,2.9468,0;-7.5423,2.0808,0;.368,2.5138,0;1.368,2.5138,0;-4.5782,4.9468,0;-4.0782,4.0808,0;.368,3.5138,0;1.368,3.5138,0;.252,5.4468,0;-.248,4.5808,0;-1.114,5.0808,0;-.614,5.9468,0;-7.1762,3.4468,0;-6.6762,2.5808,0;-4.9442,3.5808,0;-5.4442,4.4468,0;-3.7121,5.4468,0;-3.2121,4.5808,0;1.301,4.7638,0;-1.7301,6.5138,0;1.3004,-1.748,0;4.5358,.9354,0;
Duplicates	CHEMBL111167_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111167_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111167_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111167_p0_t0.sdf