CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107564_p0_t0 (8072)

Formula C₂₁H₂₇N₃O₅S₂

MW 465.58

InChIKey MQZAFDVZOYYMIN-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 1.55

logP 4.2285

PSA 157.4

MR 122.42

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.50058

PM7_Total_Energy_ev -5330.73844

PM7_Electronic_Energy_ev -49568.23742

PM7_Dipole_Debye 7.91094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.679

PM7_LUMO_Energy_ev -1.205

PM7_COSMO_Area_square_ang 397.06

PM7_COSMO_Volue_cubic_ang 558.61

PM7_Electron_Affinity_ev 1.205

PM7_Ionization_Energy_ev 8.679

PM7_Energy_Gap_ev 7.474

PM7_Global_Hardness_ev 3.737

PM7_Global_Softness_ev 0.2675943270002676

PM7_Chemical_Potential_ev -4.942

PM7_Electronigativity_ev 4.942

PM7_Back_Donation_Energy_ev -0.93425

PM7_Electrophilicity_ev 3.2677768263312816

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

SMILES c1ccc(cc1)COCCNS(=O)(=O)CCCNCCc2ccc(c3c2sc(n3)O)O

Canonical_SMILES Oc1sc2c(n1)c(O)ccc2CCNCCCS(=O)(=O)NCCOCc1ccccc1

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

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

AuxInfo 1/1/N:1,2,3,16,4,5,6,7,14,18,17,19,20,21,15,8,9,11,10,12,13,23,24,22,27,28,25,26,29,30,31/E:(2,3)(5,6)(27,28)/F:m/E:m/CRV:31.6/rA:58nCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;s9;s8;;s14;s16;;s19;s16;s10d13;s17s18;s19;;;s11;s13;s15s20;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:-3.4621,14.0242,0;-2.5946,13.5267,0;-4.3296,13.5267,0;-2.5946,12.5215,0;-4.3296,12.5215,0;0,1.0058,0;;-3.4621,12.0138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;.868,2.5138,0;-3.4621,11.0138,0;-.864,5.5138,0;.868,3.5138,0;.002,5.0138,0;-3.4621,8.0138,0;-3.4621,9.0138,0;-1.7301,6.0138,0;2.6938,-.3125,0;.868,4.5138,0;-3.4621,7.0138,0;-3.0961,5.6478,0;-2.0961,7.3798,0;.8675,-1.4978,0;4.2858,.5024,0;-3.4621,10.0138,0;2.6938,1.3169,0;-2.5961,6.5138,0;-3.4621,14.5242,0;-2.162,13.7773,0;-4.7623,13.7773,0;-2.1609,12.2728,0;-4.7634,12.2728,0;-.4337,1.2545,0;-.4327,-.2506,0;.368,2.5138,0;1.368,2.5138,0;-2.9621,11.0138,0;-3.9621,11.0138,0;-1.114,5.0808,0;-.614,5.9468,0;.368,3.5138,0;1.368,3.5138,0;.252,5.4468,0;-.248,4.5808,0;-2.9621,8.0138,0;-3.9621,8.0138,0;-3.9621,9.0138,0;-2.9621,9.0138,0;-1.9801,5.5808,0;-1.4801,6.4468,0;1.301,4.7638,0;-3.8951,6.7638,0;1.3004,-1.748,0;4.5358,.9354,0;

Duplicates CHEMBL107564_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107564_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107564_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107564_p0_t0.sdf

Formula	C₂₁H₂₇N₃O₅S₂
MW	465.58
InChIKey	MQZAFDVZOYYMIN-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	1.55
logP	4.2285
PSA	157.4
MR	122.42
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.50058
PM7_Total_Energy_ev	-5330.73844
PM7_Electronic_Energy_ev	-49568.23742
PM7_Dipole_Debye	7.91094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.679
PM7_LUMO_Energy_ev	-1.205
PM7_COSMO_Area_square_ang	397.06
PM7_COSMO_Volue_cubic_ang	558.61
PM7_Electron_Affinity_ev	1.205
PM7_Ionization_Energy_ev	8.679
PM7_Energy_Gap_ev	7.474
PM7_Global_Hardness_ev	3.737
PM7_Global_Softness_ev	0.2675943270002676
PM7_Chemical_Potential_ev	-4.942
PM7_Electronigativity_ev	4.942
PM7_Back_Donation_Energy_ev	-0.93425
PM7_Electrophilicity_ev	3.2677768263312816
OPENEYE_Name	~{N}-(2-benzyloxyethyl)-3-[2-(2,4-dihydroxy-1,3-benzothiazol-7-yl)ethylamino]propane-1-sulfonamide
SMILES	c1ccc(cc1)COCCNS(=O)(=O)CCCNCCc2ccc(c3c2sc(n3)O)O
Canonical_SMILES	Oc1sc2c(n1)c(O)ccc2CCNCCCS(=O)(=O)NCCOCc1ccccc1
InChI	1/C21H27N3O5S2/c25-18-8-7-17(20-19(18)24-21(26)30-20)9-11-22-10-4-14-31(27,28)23-12-13-29-15-16-5-2-1-3-6-16/h1-3,5-8,22-23,25H,4,9-15H2,(H,24,26)/f/h26H
InChI_3D	1S/C21H27N3O5S2/c25-18-8-7-17(20-19(18)24-21(26)30-20)9-11-22-10-4-14-31(27,28)23-12-13-29-15-16-5-2-1-3-6-16/h1-3,5-8,22-23,25H,4,9-15H2,(H,24,26)
AuxInfo	1/1/N:1,2,3,16,4,5,6,7,14,18,17,19,20,21,15,8,9,11,10,12,13,23,24,22,27,28,25,26,29,30,31/E:(2,3)(5,6)(27,28)/F:m/E:m/CRV:31.6/rA:58nCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;s9;s8;;s14;s16;;s19;s16;s10d13;s17s18;s19;;;s11;s13;s15s20;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:-3.4621,14.0242,0;-2.5946,13.5267,0;-4.3296,13.5267,0;-2.5946,12.5215,0;-4.3296,12.5215,0;0,1.0058,0;;-3.4621,12.0138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;.868,2.5138,0;-3.4621,11.0138,0;-.864,5.5138,0;.868,3.5138,0;.002,5.0138,0;-3.4621,8.0138,0;-3.4621,9.0138,0;-1.7301,6.0138,0;2.6938,-.3125,0;.868,4.5138,0;-3.4621,7.0138,0;-3.0961,5.6478,0;-2.0961,7.3798,0;.8675,-1.4978,0;4.2858,.5024,0;-3.4621,10.0138,0;2.6938,1.3169,0;-2.5961,6.5138,0;-3.4621,14.5242,0;-2.162,13.7773,0;-4.7623,13.7773,0;-2.1609,12.2728,0;-4.7634,12.2728,0;-.4337,1.2545,0;-.4327,-.2506,0;.368,2.5138,0;1.368,2.5138,0;-2.9621,11.0138,0;-3.9621,11.0138,0;-1.114,5.0808,0;-.614,5.9468,0;.368,3.5138,0;1.368,3.5138,0;.252,5.4468,0;-.248,4.5808,0;-2.9621,8.0138,0;-3.9621,8.0138,0;-3.9621,9.0138,0;-2.9621,9.0138,0;-1.9801,5.5808,0;-1.4801,6.4468,0;1.301,4.7638,0;-3.8951,6.7638,0;1.3004,-1.748,0;4.5358,.9354,0;
Duplicates	CHEMBL107564_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107564_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107564_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107564_p0_t0.sdf