CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111638_p0_t0 (12694)

Formula C₂₁H₂₇N₃O₃S₂

MW 433.58

InChIKey RMLOOETVTWWYAG-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 15

Unbranched_Chain 12

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.02

logP 4.0081

PSA 141.04

MR 120.848

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.62358

PM7_Total_Energy_ev -4740.32218

PM7_Electronic_Energy_ev -40800.48096

PM7_Dipole_Debye 3.28897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.451

PM7_LUMO_Energy_ev -1.352

PM7_COSMO_Area_square_ang 430.05

PM7_COSMO_Volue_cubic_ang 538.03

PM7_Electron_Affinity_ev 1.352

PM7_Ionization_Energy_ev 8.451

PM7_Energy_Gap_ev 7.099

PM7_Global_Hardness_ev 3.5495

PM7_Global_Softness_ev 0.2817298211015636

PM7_Chemical_Potential_ev -4.9015

PM7_Electronigativity_ev 4.9015

PM7_Back_Donation_Energy_ev -0.887375

PM7_Electrophilicity_ev 3.3842375334554164

OPENEYE_Name 7-[2-[2-[3-[2-(2-pyridyl)ethoxy]propylsulfanyl]ethylamino]ethyl]-1,3-benzothiazole-2,4-diol

SMILES c1ccnc(c1)CCOCCCSCCNCCc2ccc(c3c2sc(n3)O)O

Canonical_SMILES Oc1sc2c(n1)c(O)ccc2CCNCCSCCCOCCc1ccccn1

InChI 1/C21H27N3O3S2/c25-18-6-5-16(20-19(18)24-21(26)29-20)7-10-22-11-15-28-14-3-12-27-13-8-17-4-1-2-9-23-17/h1-2,4-6,9,22,25H,3,7-8,10-15H2,(H,24,26)/f/h26H

InChI_3D 1S/C21H27N3O3S2/c25-18-6-5-16(20-19(18)24-21(26)29-20)7-10-22-11-15-28-14-3-12-27-13-8-17-4-1-2-9-23-17/h1-2,4-6,9,22,25H,3,7-8,10-15H2,(H,24,26)

AuxInfo 1/1/N:1,2,15,5,3,4,13,14,6,16,17,19,18,20,21,7,11,9,8,10,12,24,22,23,25,26,27,29,28/F:m/rA:56nCCCCCCCCCCCCCCCCCCCCCNNNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4d8;d7s8;d5;;s7;s11;;s13;;s14;s15;s15;s17;d6s11;s8d12;s16s17;s9;s12;s18s19;s10s12;s20s21;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s25;s26;/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;.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;1.301,4.7638,0;1.3004,-1.748,0;4.5358,.9354,0;

Duplicates CHEMBL111638_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111638_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111638_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111638_p0_t0.sdf

Formula	C₂₁H₂₇N₃O₃S₂
MW	433.58
InChIKey	RMLOOETVTWWYAG-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	15
Unbranched_Chain	12
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.02
logP	4.0081
PSA	141.04
MR	120.848
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.62358
PM7_Total_Energy_ev	-4740.32218
PM7_Electronic_Energy_ev	-40800.48096
PM7_Dipole_Debye	3.28897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.451
PM7_LUMO_Energy_ev	-1.352
PM7_COSMO_Area_square_ang	430.05
PM7_COSMO_Volue_cubic_ang	538.03
PM7_Electron_Affinity_ev	1.352
PM7_Ionization_Energy_ev	8.451
PM7_Energy_Gap_ev	7.099
PM7_Global_Hardness_ev	3.5495
PM7_Global_Softness_ev	0.2817298211015636
PM7_Chemical_Potential_ev	-4.9015
PM7_Electronigativity_ev	4.9015
PM7_Back_Donation_Energy_ev	-0.887375
PM7_Electrophilicity_ev	3.3842375334554164
OPENEYE_Name	7-[2-[2-[3-[2-(2-pyridyl)ethoxy]propylsulfanyl]ethylamino]ethyl]-1,3-benzothiazole-2,4-diol
SMILES	c1ccnc(c1)CCOCCCSCCNCCc2ccc(c3c2sc(n3)O)O
Canonical_SMILES	Oc1sc2c(n1)c(O)ccc2CCNCCSCCCOCCc1ccccn1
InChI	1/C21H27N3O3S2/c25-18-6-5-16(20-19(18)24-21(26)29-20)7-10-22-11-15-28-14-3-12-27-13-8-17-4-1-2-9-23-17/h1-2,4-6,9,22,25H,3,7-8,10-15H2,(H,24,26)/f/h26H
InChI_3D	1S/C21H27N3O3S2/c25-18-6-5-16(20-19(18)24-21(26)29-20)7-10-22-11-15-28-14-3-12-27-13-8-17-4-1-2-9-23-17/h1-2,4-6,9,22,25H,3,7-8,10-15H2,(H,24,26)
AuxInfo	1/1/N:1,2,15,5,3,4,13,14,6,16,17,19,18,20,21,7,11,9,8,10,12,24,22,23,25,26,27,29,28/F:m/rA:56nCCCCCCCCCCCCCCCCCCCCCNNNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4d8;d7s8;d5;;s7;s11;;s13;;s14;s15;s15;s17;d6s11;s8d12;s16s17;s9;s12;s18s19;s10s12;s20s21;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s25;s26;/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;.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;1.301,4.7638,0;1.3004,-1.748,0;4.5358,.9354,0;
Duplicates	CHEMBL111638_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111638_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111638_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111638_p0_t0.sdf