CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109891_p7_t0 (10669)

Formula C₂₄H₃₂N₄O₃S₂

MW 488.66

InChIKey HSFVHZPPUZEORD-PQHLWVGYNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 16

Unbranched_Chain 12

Chiral_Centers 0

ONatoms 7

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.97

logP 2.4952

PSA 176.17

MR 139.702

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 284.1399

PM7_Total_Energy_ev -5348.42553

PM7_Electronic_Energy_ev -51887.36238

PM7_Dipole_Debye 32.85995

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.773

PM7_LUMO_Energy_ev -7.178

PM7_COSMO_Area_square_ang 446.77

PM7_COSMO_Volue_cubic_ang 582.14

PM7_Electron_Affinity_ev 7.178

PM7_Ionization_Energy_ev 12.773

PM7_Energy_Gap_ev 5.595

PM7_Global_Hardness_ev 2.7975

PM7_Global_Softness_ev 0.3574620196604111

PM7_Chemical_Potential_ev -9.9755

PM7_Electronigativity_ev 9.9755

PM7_Back_Donation_Energy_ev -0.699375

PM7_Electrophilicity_ev 17.785630071492402

OPENEYE_Name 2-(2,4-dihydroxy-1,3-benzothiazol-7-yl)ethyl-[6-[2-(2-hydroxy-1,3-benzothiazol-7-yl)ethylammonio]hexyl]ammonium

SMILES c1cc(c2c(c1)nc(s2)O)CC[NH2+]CCCCCC[NH2+]CCc3ccc(c4c3sc(n4)O)O

Canonical_SMILES Oc1nc2c(s1)c(CC[NH2+]CCCCCC[NH2+]CCc1ccc(c3c1sc(n3)O)O)ccc2

InChI 1/C24H30N4O3S2/c29-19-9-8-17(22-20(19)28-24(31)33-22)11-15-26-13-4-2-1-3-12-25-14-10-16-6-5-7-18-21(16)32-23(30)27-18/h5-9,25-26,29H,1-4,10-15H2,(H,27,30)(H,28,31)/p+2/fC24H32N4O3S2/h25-26,30-31H/q+2

InChI_3D 1S/C24H30N4O3S2/c29-19-9-8-17(22-20(19)28-24(31)33-22)11-15-26-13-4-2-1-3-12-25-14-10-16-6-5-7-18-21(16)32-23(30)27-18/h5-9,25-26,29H,1-4,10-15H2,(H,27,30)(H,28,31)/p+2

AuxInfo 1/1/N:17,18,19,20,1,2,4,3,5,15,16,23,24,21,22,6,7,8,10,9,11,12,13,14,27,28,25,26,29,30,31,32,33/F:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;d4;;s5d9;d6s8;d7s9;;;s6;s7;;s17;s17;s18;s15;s16;s19;s20;s8d13;s9d14;s21s23;s22s24;s10;s13;s14;s11s13;s12s14;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s28;s29;s30;s31;s27;s28;/rC:;0,1.0058,0;1.736,15.0218,0;.868,-.4978,0;1.736,16.0276,0;.868,1.5138,0;.868,14.5138,0;1.736,-.0012,0;0,16.0288,0;.868,16.5254,0;1.736,1.0058,0;0,15.0218,0;3.2858,.5023,0;-1.5498,15.5253,0;.868,2.5138,0;.868,13.5138,0;.868,7.5138,0;.868,8.5138,0;.868,6.5138,0;.868,9.5138,0;.868,3.5138,0;.868,12.5138,0;.868,5.5138,0;.868,10.5138,0;2.6938,-.3125,0;-.9578,16.3401,0;.868,4.5138,0;.868,11.5138,0;.8685,17.5254,0;4.2858,.5024,0;-2.5498,15.5252,0;2.6938,1.3169,0;-.9578,14.7107,0;-.4327,-.2506,0;-.4337,1.2545,0;2.1698,14.7731,0;.8677,-.9978,0;2.1687,16.2782,0;.368,2.5138,0;1.368,2.5138,0;1.368,13.5138,0;.368,13.5138,0;1.368,7.5138,0;.368,7.5138,0;.368,8.5138,0;1.368,8.5138,0;1.368,6.5138,0;.368,6.5138,0;.368,9.5138,0;1.368,9.5138,0;.368,3.5138,0;1.368,3.5138,0;1.368,12.5138,0;.368,12.5138,0;1.368,5.5138,0;.368,5.5138,0;.368,10.5138,0;1.368,10.5138,0;.368,4.5138,0;1.368,11.5138,0;.4356,17.7756,0;4.5358,.9354,0;-2.7998,15.0922,0;1.368,4.5138,0;.368,11.5138,0;

Duplicates CHEMBL109891_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109891_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109891_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109891_p7_t0.sdf

Formula	C₂₄H₃₂N₄O₃S₂
MW	488.66
InChIKey	HSFVHZPPUZEORD-PQHLWVGYNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	16
Unbranched_Chain	12
Chiral_Centers	0
ONatoms	7
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.97
logP	2.4952
PSA	176.17
MR	139.702
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	284.1399
PM7_Total_Energy_ev	-5348.42553
PM7_Electronic_Energy_ev	-51887.36238
PM7_Dipole_Debye	32.85995
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.773
PM7_LUMO_Energy_ev	-7.178
PM7_COSMO_Area_square_ang	446.77
PM7_COSMO_Volue_cubic_ang	582.14
PM7_Electron_Affinity_ev	7.178
PM7_Ionization_Energy_ev	12.773
PM7_Energy_Gap_ev	5.595
PM7_Global_Hardness_ev	2.7975
PM7_Global_Softness_ev	0.3574620196604111
PM7_Chemical_Potential_ev	-9.9755
PM7_Electronigativity_ev	9.9755
PM7_Back_Donation_Energy_ev	-0.699375
PM7_Electrophilicity_ev	17.785630071492402
OPENEYE_Name	2-(2,4-dihydroxy-1,3-benzothiazol-7-yl)ethyl-[6-[2-(2-hydroxy-1,3-benzothiazol-7-yl)ethylammonio]hexyl]ammonium
SMILES	c1cc(c2c(c1)nc(s2)O)CC[NH2+]CCCCCC[NH2+]CCc3ccc(c4c3sc(n4)O)O
Canonical_SMILES	Oc1nc2c(s1)c(CC[NH2+]CCCCCC[NH2+]CCc1ccc(c3c1sc(n3)O)O)ccc2
InChI	1/C24H30N4O3S2/c29-19-9-8-17(22-20(19)28-24(31)33-22)11-15-26-13-4-2-1-3-12-25-14-10-16-6-5-7-18-21(16)32-23(30)27-18/h5-9,25-26,29H,1-4,10-15H2,(H,27,30)(H,28,31)/p+2/fC24H32N4O3S2/h25-26,30-31H/q+2
InChI_3D	1S/C24H30N4O3S2/c29-19-9-8-17(22-20(19)28-24(31)33-22)11-15-26-13-4-2-1-3-12-25-14-10-16-6-5-7-18-21(16)32-23(30)27-18/h5-9,25-26,29H,1-4,10-15H2,(H,27,30)(H,28,31)/p+2
AuxInfo	1/1/N:17,18,19,20,1,2,4,3,5,15,16,23,24,21,22,6,7,8,10,9,11,12,13,14,27,28,25,26,29,30,31,32,33/F:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;d4;;s5d9;d6s8;d7s9;;;s6;s7;;s17;s17;s18;s15;s16;s19;s20;s8d13;s9d14;s21s23;s22s24;s10;s13;s14;s11s13;s12s14;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s28;s29;s30;s31;s27;s28;/rC:;0,1.0058,0;1.736,15.0218,0;.868,-.4978,0;1.736,16.0276,0;.868,1.5138,0;.868,14.5138,0;1.736,-.0012,0;0,16.0288,0;.868,16.5254,0;1.736,1.0058,0;0,15.0218,0;3.2858,.5023,0;-1.5498,15.5253,0;.868,2.5138,0;.868,13.5138,0;.868,7.5138,0;.868,8.5138,0;.868,6.5138,0;.868,9.5138,0;.868,3.5138,0;.868,12.5138,0;.868,5.5138,0;.868,10.5138,0;2.6938,-.3125,0;-.9578,16.3401,0;.868,4.5138,0;.868,11.5138,0;.8685,17.5254,0;4.2858,.5024,0;-2.5498,15.5252,0;2.6938,1.3169,0;-.9578,14.7107,0;-.4327,-.2506,0;-.4337,1.2545,0;2.1698,14.7731,0;.8677,-.9978,0;2.1687,16.2782,0;.368,2.5138,0;1.368,2.5138,0;1.368,13.5138,0;.368,13.5138,0;1.368,7.5138,0;.368,7.5138,0;.368,8.5138,0;1.368,8.5138,0;1.368,6.5138,0;.368,6.5138,0;.368,9.5138,0;1.368,9.5138,0;.368,3.5138,0;1.368,3.5138,0;1.368,12.5138,0;.368,12.5138,0;1.368,5.5138,0;.368,5.5138,0;.368,10.5138,0;1.368,10.5138,0;.368,4.5138,0;1.368,11.5138,0;.4356,17.7756,0;4.5358,.9354,0;-2.7998,15.0922,0;1.368,4.5138,0;.368,11.5138,0;
Duplicates	CHEMBL109891_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109891_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109891_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109891_p7_t0.sdf