CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111402_p0_t1 (12418)

Formula C₂₆H₃₁N₂O₃S₂

MW 483.66

InChIKey OQWCBXXCRWMVOB-RJPGJWGINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 14

Unbranched_Chain 12

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.33

logP 3.9369

PSA 132.47

MR 142.619

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.07776

PM7_Total_Energy_ev -5217.58175

PM7_Electronic_Energy_ev -53748.24214

PM7_Dipole_Debye 10.46561

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.915

PM7_LUMO_Energy_ev -4.35

PM7_COSMO_Area_square_ang 401.16

PM7_COSMO_Volue_cubic_ang 594.94

PM7_Electron_Affinity_ev 4.35

PM7_Ionization_Energy_ev 10.915

PM7_Energy_Gap_ev 6.565

PM7_Global_Hardness_ev 3.2825

PM7_Global_Softness_ev 0.30464584920030463

PM7_Chemical_Potential_ev -7.6325

PM7_Electronigativity_ev 7.6325

PM7_Back_Donation_Energy_ev -0.820625

PM7_Electrophilicity_ev 8.873580540746381

OPENEYE_Name 2-(4-hydroxy-2-oxo-3~{H}-1,3-benzothiazol-7-yl)ethyl-[3-[2-[2-(1-naphthyl)ethoxy]ethylsulfanyl]propyl]ammonium

SMILES c1ccc2c(c1)cccc2CCOCCSCCC[NH2+]CCc3ccc(c4c3sc(=O)[nH]4)O

Canonical_SMILES O=c1sc2c([nH]1)c(O)ccc2CC[NH2+]CCCSCCOCCc1cccc2c1cccc2

InChI 1/C26H30N2O3S2/c29-23-10-9-21(25-24(23)28-26(30)33-25)11-14-27-13-4-17-32-18-16-31-15-12-20-7-3-6-19-5-1-2-8-22(19)20/h1-3,5-10,27,29H,4,11-18H2,(H,28,30)/p+1/fC26H31N2O3S2/h27-28H/q+1

InChI_3D 1S/C26H30N2O3S2/c29-23-10-9-21(25-24(23)28-26(30)33-25)11-14-27-13-4-17-32-18-16-31-15-12-20-7-3-6-19-5-1-2-8-22(19)20/h1-3,5-10,27,29H,4,11-18H2,(H,28,30)/p+1

AuxInfo 1/1/N:1,2,3,20,4,6,7,5,8,9,19,18,22,21,23,24,25,26,10,12,13,11,15,14,16,17,28,27,30,29,31,33,32/F:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d8;d4s6;d5s10;d7s11;s8;;s9d14;d13s14;;s12;s13;;s19;s20;s18;;s20;s24;s14s17;s21s22;d17;s15;s23s24;s16s17;s25s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s30;/rC:3.4732,16.0192,0;3.4705,15.0136,0;-.0016,16.0263,0;2.6067,16.5194,0;2.6013,14.5081,0;.8708,16.5251,0;-.0029,15.0206,0;0,1.0058,0;;1.7361,16.0239,0;1.7348,15.0182,0;.868,14.5138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;.868,13.5138,0;.868,2.5138,0;.868,6.5138,0;.868,3.5138,0;.868,5.5138,0;.868,12.5138,0;.868,10.5138,0;.868,7.5138,0;.868,9.5138,0;2.6938,-.3125,0;.868,4.5138,0;4.2858,.5024,0;.8675,-1.4978,0;.868,11.5138,0;2.6938,1.3169,0;.868,8.5138,0;3.9066,16.2687,0;3.9036,14.7636,0;-.4339,16.2775,0;2.6082,17.0194,0;2.6,14.0081,0;.8722,17.0251,0;-.4366,14.7717,0;-.4337,1.2545,0;-.4327,-.2506,0;1.368,13.5138,0;.368,13.5138,0;.368,2.5138,0;1.368,2.5138,0;.368,6.5138,0;1.368,6.5138,0;.368,3.5138,0;1.368,3.5138,0;1.368,5.5138,0;.368,5.5138,0;1.368,12.5138,0;.368,12.5138,0;.368,10.5138,0;1.368,10.5138,0;.368,7.5138,0;1.368,7.5138,0;1.368,9.5138,0;.368,9.5138,0;2.8483,-.788,0;.368,4.5138,0;1.368,4.5138,0;1.3004,-1.748,0;

Duplicates CHEMBL111402_p0_t1;CHEMBL111402_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111402_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111402_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111402_p0_t1.sdf

Formula	C₂₆H₃₁N₂O₃S₂
MW	483.66
InChIKey	OQWCBXXCRWMVOB-RJPGJWGINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	14
Unbranched_Chain	12
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.33
logP	3.9369
PSA	132.47
MR	142.619
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.07776
PM7_Total_Energy_ev	-5217.58175
PM7_Electronic_Energy_ev	-53748.24214
PM7_Dipole_Debye	10.46561
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.915
PM7_LUMO_Energy_ev	-4.35
PM7_COSMO_Area_square_ang	401.16
PM7_COSMO_Volue_cubic_ang	594.94
PM7_Electron_Affinity_ev	4.35
PM7_Ionization_Energy_ev	10.915
PM7_Energy_Gap_ev	6.565
PM7_Global_Hardness_ev	3.2825
PM7_Global_Softness_ev	0.30464584920030463
PM7_Chemical_Potential_ev	-7.6325
PM7_Electronigativity_ev	7.6325
PM7_Back_Donation_Energy_ev	-0.820625
PM7_Electrophilicity_ev	8.873580540746381
OPENEYE_Name	2-(4-hydroxy-2-oxo-3~{H}-1,3-benzothiazol-7-yl)ethyl-[3-[2-[2-(1-naphthyl)ethoxy]ethylsulfanyl]propyl]ammonium
SMILES	c1ccc2c(c1)cccc2CCOCCSCCC[NH2+]CCc3ccc(c4c3sc(=O)[nH]4)O
Canonical_SMILES	O=c1sc2c([nH]1)c(O)ccc2CC[NH2+]CCCSCCOCCc1cccc2c1cccc2
InChI	1/C26H30N2O3S2/c29-23-10-9-21(25-24(23)28-26(30)33-25)11-14-27-13-4-17-32-18-16-31-15-12-20-7-3-6-19-5-1-2-8-22(19)20/h1-3,5-10,27,29H,4,11-18H2,(H,28,30)/p+1/fC26H31N2O3S2/h27-28H/q+1
InChI_3D	1S/C26H30N2O3S2/c29-23-10-9-21(25-24(23)28-26(30)33-25)11-14-27-13-4-17-32-18-16-31-15-12-20-7-3-6-19-5-1-2-8-22(19)20/h1-3,5-10,27,29H,4,11-18H2,(H,28,30)/p+1
AuxInfo	1/1/N:1,2,3,20,4,6,7,5,8,9,19,18,22,21,23,24,25,26,10,12,13,11,15,14,16,17,28,27,30,29,31,33,32/F:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d8;d4s6;d5s10;d7s11;s8;;s9d14;d13s14;;s12;s13;;s19;s20;s18;;s20;s24;s14s17;s21s22;d17;s15;s23s24;s16s17;s25s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s30;/rC:3.4732,16.0192,0;3.4705,15.0136,0;-.0016,16.0263,0;2.6067,16.5194,0;2.6013,14.5081,0;.8708,16.5251,0;-.0029,15.0206,0;0,1.0058,0;;1.7361,16.0239,0;1.7348,15.0182,0;.868,14.5138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;.868,13.5138,0;.868,2.5138,0;.868,6.5138,0;.868,3.5138,0;.868,5.5138,0;.868,12.5138,0;.868,10.5138,0;.868,7.5138,0;.868,9.5138,0;2.6938,-.3125,0;.868,4.5138,0;4.2858,.5024,0;.8675,-1.4978,0;.868,11.5138,0;2.6938,1.3169,0;.868,8.5138,0;3.9066,16.2687,0;3.9036,14.7636,0;-.4339,16.2775,0;2.6082,17.0194,0;2.6,14.0081,0;.8722,17.0251,0;-.4366,14.7717,0;-.4337,1.2545,0;-.4327,-.2506,0;1.368,13.5138,0;.368,13.5138,0;.368,2.5138,0;1.368,2.5138,0;.368,6.5138,0;1.368,6.5138,0;.368,3.5138,0;1.368,3.5138,0;1.368,5.5138,0;.368,5.5138,0;1.368,12.5138,0;.368,12.5138,0;.368,10.5138,0;1.368,10.5138,0;.368,7.5138,0;1.368,7.5138,0;1.368,9.5138,0;.368,9.5138,0;2.8483,-.788,0;.368,4.5138,0;1.368,4.5138,0;1.3004,-1.748,0;
Duplicates	CHEMBL111402_p0_t1;CHEMBL111402_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111402_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111402_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111402_p0_t1.sdf