CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111557_t1 (12604)

Formula C₂₁H₂₇N₃O₅S₂

MW 465.58

InChIKey HEIGCQPSNKLEJI-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 14

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.89

logP 3.3582

PSA 158

MR 123.023

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.08969

PM7_Total_Energy_ev -5332.18963

PM7_Electronic_Energy_ev -42506.13412

PM7_Dipole_Debye 6.98046

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.155

PM7_LUMO_Energy_ev -0.994

PM7_COSMO_Area_square_ang 474.34

PM7_COSMO_Volue_cubic_ang 547.55

PM7_Electron_Affinity_ev 0.994

PM7_Ionization_Energy_ev 9.155

PM7_Energy_Gap_ev 8.161

PM7_Global_Hardness_ev 4.0805

PM7_Global_Softness_ev 0.24506800637176818

PM7_Chemical_Potential_ev -5.0745

PM7_Electronigativity_ev 5.0745

PM7_Back_Donation_Energy_ev -1.020125

PM7_Electrophilicity_ev 3.1553180063717683

OPENEYE_Name 4-hydroxy-7-[2-[2-[3-[2-(2-pyridyl)ethoxy]propylsulfonyl]ethylamino]ethyl]-3~{H}-1,3-benzothiazol-2-one

SMILES c1ccnc(c1)CCOCCCS(=O)(=O)CCNCCc2ccc(c3c2sc(=O)[nH]3)O

Canonical_SMILES O=c1sc2c([nH]1)c(O)ccc2CCNCCS(=O)(=O)CCCOCCc1ccccn1

InChI 1/C21H27N3O5S2/c25-18-6-5-16(20-19(18)24-21(26)30-20)7-10-22-11-15-31(27,28)14-3-12-29-13-8-17-4-1-2-9-23-17/h1-2,4-6,9,22,25H,3,7-8,10-15H2,(H,24,26)/f/h24H

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

AuxInfo 1/1/N:1,2,15,5,3,4,13,14,6,16,17,19,18,20,21,7,11,9,8,10,12,24,22,23,27,28,25,26,29,30,31/E:(27,28)/F:m/E:m/CRV:31.6/rA:58nCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4d8;d7s8;d5;;s7;s11;;s13;;s14;s15;s15;s17;d6s11;s8s12;s16s17;;;s9;d12;s18s19;s10s12;s20s21d25d26;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;s27;/rC:-9.5274,9.5086,0;-9.5332,10.5086,0;0,1.0058,0;;-8.6613,9.0086,0;-8.6642,11.0138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;-7.7923,9.5138,0;3.2858,.5023,0;.868,2.5138,0;-6.9262,9.0138,0;-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;-7.7893,10.5189,0;2.6938,-.3125,0;.868,4.5138,0;-1.2301,6.8798,0;-2.2301,5.1478,0;.8675,-1.4978,0;4.2858,.5024,0;-5.1942,8.0138,0;2.6938,1.3169,0;-1.7301,6.0138,0;-9.9596,9.2573,0;-9.9673,10.7567,0;-.4337,1.2545,0;-.4327,-.2506,0;-8.6605,8.5086,0;-8.6671,11.5138,0;.368,2.5138,0;1.368,2.5138,0;-6.6762,9.4468,0;-7.1762,8.5808,0;-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;2.8483,-.788,0;1.301,4.7638,0;1.3004,-1.748,0;

Duplicates CHEMBL111557_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111557_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111557_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111557_t1.sdf

Formula	C₂₁H₂₇N₃O₅S₂
MW	465.58
InChIKey	HEIGCQPSNKLEJI-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	14
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.89
logP	3.3582
PSA	158
MR	123.023
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.08969
PM7_Total_Energy_ev	-5332.18963
PM7_Electronic_Energy_ev	-42506.13412
PM7_Dipole_Debye	6.98046
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.155
PM7_LUMO_Energy_ev	-0.994
PM7_COSMO_Area_square_ang	474.34
PM7_COSMO_Volue_cubic_ang	547.55
PM7_Electron_Affinity_ev	0.994
PM7_Ionization_Energy_ev	9.155
PM7_Energy_Gap_ev	8.161
PM7_Global_Hardness_ev	4.0805
PM7_Global_Softness_ev	0.24506800637176818
PM7_Chemical_Potential_ev	-5.0745
PM7_Electronigativity_ev	5.0745
PM7_Back_Donation_Energy_ev	-1.020125
PM7_Electrophilicity_ev	3.1553180063717683
OPENEYE_Name	4-hydroxy-7-[2-[2-[3-[2-(2-pyridyl)ethoxy]propylsulfonyl]ethylamino]ethyl]-3~{H}-1,3-benzothiazol-2-one
SMILES	c1ccnc(c1)CCOCCCS(=O)(=O)CCNCCc2ccc(c3c2sc(=O)[nH]3)O
Canonical_SMILES	O=c1sc2c([nH]1)c(O)ccc2CCNCCS(=O)(=O)CCCOCCc1ccccn1
InChI	1/C21H27N3O5S2/c25-18-6-5-16(20-19(18)24-21(26)30-20)7-10-22-11-15-31(27,28)14-3-12-29-13-8-17-4-1-2-9-23-17/h1-2,4-6,9,22,25H,3,7-8,10-15H2,(H,24,26)/f/h24H
InChI_3D	1S/C21H27N3O5S2/c25-18-6-5-16(20-19(18)24-21(26)30-20)7-10-22-11-15-31(27,28)14-3-12-29-13-8-17-4-1-2-9-23-17/h1-2,4-6,9,22,25H,3,7-8,10-15H2,(H,24,26)
AuxInfo	1/1/N:1,2,15,5,3,4,13,14,6,16,17,19,18,20,21,7,11,9,8,10,12,24,22,23,27,28,25,26,29,30,31/E:(27,28)/F:m/E:m/CRV:31.6/rA:58nCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4d8;d7s8;d5;;s7;s11;;s13;;s14;s15;s15;s17;d6s11;s8s12;s16s17;;;s9;d12;s18s19;s10s12;s20s21d25d26;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;s27;/rC:-9.5274,9.5086,0;-9.5332,10.5086,0;0,1.0058,0;;-8.6613,9.0086,0;-8.6642,11.0138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;-7.7923,9.5138,0;3.2858,.5023,0;.868,2.5138,0;-6.9262,9.0138,0;-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;-7.7893,10.5189,0;2.6938,-.3125,0;.868,4.5138,0;-1.2301,6.8798,0;-2.2301,5.1478,0;.8675,-1.4978,0;4.2858,.5024,0;-5.1942,8.0138,0;2.6938,1.3169,0;-1.7301,6.0138,0;-9.9596,9.2573,0;-9.9673,10.7567,0;-.4337,1.2545,0;-.4327,-.2506,0;-8.6605,8.5086,0;-8.6671,11.5138,0;.368,2.5138,0;1.368,2.5138,0;-6.6762,9.4468,0;-7.1762,8.5808,0;-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;2.8483,-.788,0;1.301,4.7638,0;1.3004,-1.748,0;
Duplicates	CHEMBL111557_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111557_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111557_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111557_t1.sdf