CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109730_p0_t0 (10470)

Formula C₂₂H₂₇N₃O₇S₂

MW 509.59

InChIKey JAKSDKYIJCDJGE-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 15

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.09

logP 4.6983

PSA 195.03

MR 131.667

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.49272

PM7_Total_Energy_ev -6041.37117

PM7_Electronic_Energy_ev -51057.67665

PM7_Dipole_Debye 4.81585

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.776

PM7_LUMO_Energy_ev -1.315

PM7_COSMO_Area_square_ang 484.35

PM7_COSMO_Volue_cubic_ang 580.98

PM7_Electron_Affinity_ev 1.315

PM7_Ionization_Energy_ev 8.776

PM7_Energy_Gap_ev 7.461

PM7_Global_Hardness_ev 3.7305

PM7_Global_Softness_ev 0.2680605816914623

PM7_Chemical_Potential_ev -5.0455

PM7_Electronigativity_ev 5.0455

PM7_Back_Donation_Energy_ev -0.932625

PM7_Electrophilicity_ev 3.4120185296877095

OPENEYE_Name 7-[2-[3-[2-[2-(2-nitrophenyl)ethoxy]ethylsulfonyl]propylamino]ethyl]-1,3-benzothiazole-2,4-diol

SMILES c1ccc(c(c1)CCOCCS(=O)(=O)CCCNCCc2ccc(c3c2sc(n3)O)O)[N+](=O)[O-]

Canonical_SMILES Oc1sc2c(n1)c(O)ccc2CCNCCCS(=O)(=O)CCOCCc1ccccc1[N](=O)O

InChI 1/C22H27N3O7S2/c26-19-7-6-17(21-20(19)24-22(27)33-21)8-11-23-10-3-14-34(30,31)15-13-32-12-9-16-4-1-2-5-18(16)25(28)29/h1-2,4-7,23,26H,3,8-15H2,(H,24,27)/f/h27H

InChI_3D 1S/C22H28N3O7S2/c26-19-7-6-17(21-20(19)24-22(27)33-21)8-11-23-10-3-14-34(30,31)15-13-32-12-9-16-4-1-2-5-18(16)25(28)29/h1-2,4-7,23,26H,3,8-15H2,(H,24,27)(H,28,29)

AuxInfo 1/1/N:1,2,16,3,5,4,6,15,14,18,17,19,20,21,22,7,8,10,11,9,12,13,24,23,25,30,31,26,27,28,29,32,33,34/E:(28,29)(30,31)/F:m/E:m/CRV:25.5,34.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d3;s4;;d5s7;s6d9;d8s9;;s7;s8;;s15;s16;s14;;s16;s20;s9d13;s17s18;s10;s25;d25;;;s11;s13;s19s20;s12s13;s21s22d28d29;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s30;s31;/rC:-9.5274,9.5086,0;-9.5332,10.5086,0;-8.6613,9.0086,0;0,1.0058,0;-8.6642,11.0138,0;;-7.7923,9.5138,0;.868,1.5138,0;1.736,-.0012,0;-7.7893,10.5189,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;-6.9262,9.0138,0;.868,2.5138,0;-.864,5.5138,0;.868,3.5138,0;.002,5.0138,0;-6.0602,8.5138,0;-4.3282,7.5138,0;-1.7301,6.0138,0;-3.4621,7.0138,0;2.6938,-.3125,0;.868,4.5138,0;-6.9247,11.0215,0;-6.9277,12.0215,0;-6.0572,10.5241,0;-3.0961,5.6478,0;-2.0961,7.3798,0;.8675,-1.4978,0;4.2858,.5024,0;-5.1942,8.0138,0;2.6938,1.3169,0;-2.5961,6.5138,0;-9.9596,9.2573,0;-9.9673,10.7567,0;-8.6605,8.5086,0;-.4337,1.2545,0;-8.6671,11.5138,0;-.4327,-.2506,0;-6.6762,9.4468,0;-7.1762,8.5808,0;.368,2.5138,0;1.368,2.5138,0;-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;-5.8102,8.9468,0;-6.3102,8.0808,0;-4.5782,7.0808,0;-4.0782,7.9468,0;-1.9801,5.5808,0;-1.4801,6.4468,0;-3.2121,7.4468,0;-3.7121,6.5808,0;1.301,4.7638,0;1.3004,-1.748,0;4.5358,.9354,0;

Duplicates CHEMBL109730_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109730_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109730_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109730_p0_t0.sdf

Formula	C₂₂H₂₇N₃O₇S₂
MW	509.59
InChIKey	JAKSDKYIJCDJGE-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	15
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.09
logP	4.6983
PSA	195.03
MR	131.667
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.49272
PM7_Total_Energy_ev	-6041.37117
PM7_Electronic_Energy_ev	-51057.67665
PM7_Dipole_Debye	4.81585
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.776
PM7_LUMO_Energy_ev	-1.315
PM7_COSMO_Area_square_ang	484.35
PM7_COSMO_Volue_cubic_ang	580.98
PM7_Electron_Affinity_ev	1.315
PM7_Ionization_Energy_ev	8.776
PM7_Energy_Gap_ev	7.461
PM7_Global_Hardness_ev	3.7305
PM7_Global_Softness_ev	0.2680605816914623
PM7_Chemical_Potential_ev	-5.0455
PM7_Electronigativity_ev	5.0455
PM7_Back_Donation_Energy_ev	-0.932625
PM7_Electrophilicity_ev	3.4120185296877095
OPENEYE_Name	7-[2-[3-[2-[2-(2-nitrophenyl)ethoxy]ethylsulfonyl]propylamino]ethyl]-1,3-benzothiazole-2,4-diol
SMILES	c1ccc(c(c1)CCOCCS(=O)(=O)CCCNCCc2ccc(c3c2sc(n3)O)O)[N+](=O)[O-]
Canonical_SMILES	Oc1sc2c(n1)c(O)ccc2CCNCCCS(=O)(=O)CCOCCc1ccccc1[N](=O)O
InChI	1/C22H27N3O7S2/c26-19-7-6-17(21-20(19)24-22(27)33-21)8-11-23-10-3-14-34(30,31)15-13-32-12-9-16-4-1-2-5-18(16)25(28)29/h1-2,4-7,23,26H,3,8-15H2,(H,24,27)/f/h27H
InChI_3D	1S/C22H28N3O7S2/c26-19-7-6-17(21-20(19)24-22(27)33-21)8-11-23-10-3-14-34(30,31)15-13-32-12-9-16-4-1-2-5-18(16)25(28)29/h1-2,4-7,23,26H,3,8-15H2,(H,24,27)(H,28,29)
AuxInfo	1/1/N:1,2,16,3,5,4,6,15,14,18,17,19,20,21,22,7,8,10,11,9,12,13,24,23,25,30,31,26,27,28,29,32,33,34/E:(28,29)(30,31)/F:m/E:m/CRV:25.5,34.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d3;s4;;d5s7;s6d9;d8s9;;s7;s8;;s15;s16;s14;;s16;s20;s9d13;s17s18;s10;s25;d25;;;s11;s13;s19s20;s12s13;s21s22d28d29;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s30;s31;/rC:-9.5274,9.5086,0;-9.5332,10.5086,0;-8.6613,9.0086,0;0,1.0058,0;-8.6642,11.0138,0;;-7.7923,9.5138,0;.868,1.5138,0;1.736,-.0012,0;-7.7893,10.5189,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;-6.9262,9.0138,0;.868,2.5138,0;-.864,5.5138,0;.868,3.5138,0;.002,5.0138,0;-6.0602,8.5138,0;-4.3282,7.5138,0;-1.7301,6.0138,0;-3.4621,7.0138,0;2.6938,-.3125,0;.868,4.5138,0;-6.9247,11.0215,0;-6.9277,12.0215,0;-6.0572,10.5241,0;-3.0961,5.6478,0;-2.0961,7.3798,0;.8675,-1.4978,0;4.2858,.5024,0;-5.1942,8.0138,0;2.6938,1.3169,0;-2.5961,6.5138,0;-9.9596,9.2573,0;-9.9673,10.7567,0;-8.6605,8.5086,0;-.4337,1.2545,0;-8.6671,11.5138,0;-.4327,-.2506,0;-6.6762,9.4468,0;-7.1762,8.5808,0;.368,2.5138,0;1.368,2.5138,0;-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;-5.8102,8.9468,0;-6.3102,8.0808,0;-4.5782,7.0808,0;-4.0782,7.9468,0;-1.9801,5.5808,0;-1.4801,6.4468,0;-3.2121,7.4468,0;-3.7121,6.5808,0;1.301,4.7638,0;1.3004,-1.748,0;4.5358,.9354,0;
Duplicates	CHEMBL109730_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109730_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109730_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109730_p0_t0.sdf