CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111220_p0_t0 (12198)

Formula C₂₁H₂₇N₃O₅S₂

MW 465.58

InChIKey VXYYTAZKGAMUBG-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 15

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 1.14

logP 3.8809

PSA 157.4

MR 122.42

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.28243

PM7_Total_Energy_ev -5330.92639

PM7_Electronic_Energy_ev -43121.16164

PM7_Dipole_Debye 6.54329

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.79

PM7_LUMO_Energy_ev -1.335

PM7_COSMO_Area_square_ang 475.43

PM7_COSMO_Volue_cubic_ang 537.16

PM7_Electron_Affinity_ev 1.335

PM7_Ionization_Energy_ev 8.79

PM7_Energy_Gap_ev 7.455

PM7_Global_Hardness_ev 3.7275

PM7_Global_Softness_ev 0.2682763246143528

PM7_Chemical_Potential_ev -5.0625

PM7_Electronigativity_ev 5.0625

PM7_Back_Donation_Energy_ev -0.931875

PM7_Electrophilicity_ev 3.4378143863179074

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

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

Canonical_SMILES Oc1sc2c(n1)c(O)ccc2CCNCCNS(=O)(=O)CCOCCc1ccccc1

InChI 1/C21H27N3O5S2/c25-18-7-6-17(20-19(18)24-21(26)30-20)8-10-22-11-12-23-31(27,28)15-14-29-13-9-16-4-2-1-3-5-16/h1-7,22-23,25H,8-15H2,(H,24,26)/f/h26H

InChI_3D 1S/C21H27N3O5S2/c25-18-7-6-17(20-19(18)24-21(26)30-20)8-10-22-11-12-23-31(27,28)15-14-29-13-9-16-4-2-1-3-5-16/h1-7,22-23,25H,8-15H2,(H,24,26)

AuxInfo 1/1/N:1,2,3,4,5,6,7,15,14,16,17,18,19,20,21,8,9,11,10,12,13,23,24,22,27,28,25,26,29,30,31/E:(2,3)(4,5)(27,28)/F:m/E:m/CRV:31.6/rA:58nCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;s8;s9;s15;;s17;s14;;s20;s10d13;s16s17;s18;;;s11;s13;s19s20;s12s13;s21s24d25d26;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;s27;s28;/rC:-9.5333,1.5086,0;-9.5362,2.5086,0;-8.6687,1.0061,0;-8.6657,3.0112,0;-7.7982,1.5087,0;0,1.0058,0;;-7.7923,2.5138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;-6.9262,3.0138,0;.868,2.5138,0;.868,3.5138,0;.002,5.0138,0;-.864,5.5138,0;-6.0602,3.5138,0;-4.3282,4.5138,0;-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;-5.1942,4.0138,0;2.6938,1.3169,0;-2.5961,5.5138,0;-9.9663,1.2586,0;-9.9696,2.758,0;-8.6694,.5061,0;-8.6672,3.5112,0;-7.3659,1.2574,0;-.4337,1.2545,0;-.4327,-.2506,0;-7.1762,3.4468,0;-6.6762,2.5808,0;.368,2.5138,0;1.368,2.5138,0;.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;-6.3102,3.9468,0;-5.8102,3.0808,0;-4.0782,4.0808,0;-4.5782,4.9468,0;-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 CHEMBL111220_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111220_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111220_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111220_p0_t0.sdf

Formula	C₂₁H₂₇N₃O₅S₂
MW	465.58
InChIKey	VXYYTAZKGAMUBG-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	15
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	1.14
logP	3.8809
PSA	157.4
MR	122.42
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.28243
PM7_Total_Energy_ev	-5330.92639
PM7_Electronic_Energy_ev	-43121.16164
PM7_Dipole_Debye	6.54329
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.79
PM7_LUMO_Energy_ev	-1.335
PM7_COSMO_Area_square_ang	475.43
PM7_COSMO_Volue_cubic_ang	537.16
PM7_Electron_Affinity_ev	1.335
PM7_Ionization_Energy_ev	8.79
PM7_Energy_Gap_ev	7.455
PM7_Global_Hardness_ev	3.7275
PM7_Global_Softness_ev	0.2682763246143528
PM7_Chemical_Potential_ev	-5.0625
PM7_Electronigativity_ev	5.0625
PM7_Back_Donation_Energy_ev	-0.931875
PM7_Electrophilicity_ev	3.4378143863179074
OPENEYE_Name	~{N}-[2-[2-(2,4-dihydroxy-1,3-benzothiazol-7-yl)ethylamino]ethyl]-2-(2-phenylethoxy)ethanesulfonamide
SMILES	c1ccc(cc1)CCOCCS(=O)(=O)NCCNCCc2ccc(c3c2sc(n3)O)O
Canonical_SMILES	Oc1sc2c(n1)c(O)ccc2CCNCCNS(=O)(=O)CCOCCc1ccccc1
InChI	1/C21H27N3O5S2/c25-18-7-6-17(20-19(18)24-21(26)30-20)8-10-22-11-12-23-31(27,28)15-14-29-13-9-16-4-2-1-3-5-16/h1-7,22-23,25H,8-15H2,(H,24,26)/f/h26H
InChI_3D	1S/C21H27N3O5S2/c25-18-7-6-17(20-19(18)24-21(26)30-20)8-10-22-11-12-23-31(27,28)15-14-29-13-9-16-4-2-1-3-5-16/h1-7,22-23,25H,8-15H2,(H,24,26)
AuxInfo	1/1/N:1,2,3,4,5,6,7,15,14,16,17,18,19,20,21,8,9,11,10,12,13,23,24,22,27,28,25,26,29,30,31/E:(2,3)(4,5)(27,28)/F:m/E:m/CRV:31.6/rA:58nCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;s8;s9;s15;;s17;s14;;s20;s10d13;s16s17;s18;;;s11;s13;s19s20;s12s13;s21s24d25d26;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;s27;s28;/rC:-9.5333,1.5086,0;-9.5362,2.5086,0;-8.6687,1.0061,0;-8.6657,3.0112,0;-7.7982,1.5087,0;0,1.0058,0;;-7.7923,2.5138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;-6.9262,3.0138,0;.868,2.5138,0;.868,3.5138,0;.002,5.0138,0;-.864,5.5138,0;-6.0602,3.5138,0;-4.3282,4.5138,0;-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;-5.1942,4.0138,0;2.6938,1.3169,0;-2.5961,5.5138,0;-9.9663,1.2586,0;-9.9696,2.758,0;-8.6694,.5061,0;-8.6672,3.5112,0;-7.3659,1.2574,0;-.4337,1.2545,0;-.4327,-.2506,0;-7.1762,3.4468,0;-6.6762,2.5808,0;.368,2.5138,0;1.368,2.5138,0;.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;-6.3102,3.9468,0;-5.8102,3.0808,0;-4.0782,4.0808,0;-4.5782,4.9468,0;-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	CHEMBL111220_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111220_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111220_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111220_p0_t0.sdf