CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109891_p0_t0 (10667)

Formula C₂₄H₃₀N₄O₃S₂

MW 486.65

InChIKey HSFVHZPPUZEORD-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 16

Unbranched_Chain 12

Chiral_Centers 0

ONatoms 7

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.97

logP 5.3294

PSA 167.01

MR 137.186

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.06597

PM7_Total_Energy_ev -5335.27491

PM7_Electronic_Energy_ev -50932.77792

PM7_Dipole_Debye 9.47875

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.626

PM7_LUMO_Energy_ev -1.29

PM7_COSMO_Area_square_ang 442.57

PM7_COSMO_Volue_cubic_ang 595.36

PM7_Electron_Affinity_ev 1.29

PM7_Ionization_Energy_ev 8.626

PM7_Energy_Gap_ev 7.336

PM7_Global_Hardness_ev 3.668

PM7_Global_Softness_ev 0.27262813522355506

PM7_Chemical_Potential_ev -4.958

PM7_Electronigativity_ev 4.958

PM7_Back_Donation_Energy_ev -0.917

PM7_Electrophilicity_ev 3.350840239912759

OPENEYE_Name 7-[2-[6-[2-(2-hydroxy-1,3-benzothiazol-7-yl)ethylamino]hexylamino]ethyl]-1,3-benzothiazole-2,4-diol

SMILES c1cc(c2c(c1)nc(s2)O)CCNCCCCCCNCCc3ccc(c4c3sc(n4)O)O

Canonical_SMILES Oc1nc2c(s1)c(CCNCCCCCCNCCc1ccc(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)/f/h30-31H

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)

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:63nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,1.0058,0;-4.3262,11.5218,0;.868,-.4978,0;-4.3262,12.5276,0;.868,1.5138,0;-5.1942,11.0138,0;1.736,-.0012,0;-6.0622,12.5288,0;-5.1942,13.0254,0;1.736,1.0058,0;-6.0622,11.5218,0;3.2858,.5023,0;-7.612,12.0253,0;.868,2.5138,0;-5.1942,10.0138,0;-1.7301,6.0138,0;-2.5961,6.5138,0;-.864,5.5138,0;-3.4621,7.0138,0;.868,3.5138,0;-5.1942,9.0138,0;.002,5.0138,0;-4.3282,7.5138,0;2.6938,-.3125,0;-7.02,12.8401,0;.868,4.5138,0;-5.1942,8.0138,0;-5.1937,14.0254,0;4.2858,.5024,0;-8.612,12.0252,0;2.6938,1.3169,0;-7.02,11.2107,0;-.4327,-.2506,0;-.4337,1.2545,0;-3.8924,11.2731,0;.8677,-.9978,0;-3.8935,12.7782,0;.368,2.5138,0;1.368,2.5138,0;-4.6942,10.0138,0;-5.6942,10.0138,0;-1.4801,6.4468,0;-1.9801,5.5808,0;-2.8461,6.0808,0;-2.3461,6.9468,0;-.614,5.9468,0;-1.114,5.0808,0;-3.7121,6.5808,0;-3.2121,7.4468,0;.368,3.5138,0;1.368,3.5138,0;-4.6942,9.0138,0;-5.6942,9.0138,0;.252,5.4468,0;-.248,4.5808,0;-4.5782,7.0808,0;-4.0782,7.9468,0;1.301,4.7638,0;-5.6272,7.7638,0;-5.6265,14.2756,0;4.5358,.9354,0;-8.862,11.5922,0;

Duplicates CHEMBL109891_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109891_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109891_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109891_p0_t0.sdf

Formula	C₂₄H₃₀N₄O₃S₂
MW	486.65
InChIKey	HSFVHZPPUZEORD-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	16
Unbranched_Chain	12
Chiral_Centers	0
ONatoms	7
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.97
logP	5.3294
PSA	167.01
MR	137.186
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.06597
PM7_Total_Energy_ev	-5335.27491
PM7_Electronic_Energy_ev	-50932.77792
PM7_Dipole_Debye	9.47875
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.626
PM7_LUMO_Energy_ev	-1.29
PM7_COSMO_Area_square_ang	442.57
PM7_COSMO_Volue_cubic_ang	595.36
PM7_Electron_Affinity_ev	1.29
PM7_Ionization_Energy_ev	8.626
PM7_Energy_Gap_ev	7.336
PM7_Global_Hardness_ev	3.668
PM7_Global_Softness_ev	0.27262813522355506
PM7_Chemical_Potential_ev	-4.958
PM7_Electronigativity_ev	4.958
PM7_Back_Donation_Energy_ev	-0.917
PM7_Electrophilicity_ev	3.350840239912759
OPENEYE_Name	7-[2-[6-[2-(2-hydroxy-1,3-benzothiazol-7-yl)ethylamino]hexylamino]ethyl]-1,3-benzothiazole-2,4-diol
SMILES	c1cc(c2c(c1)nc(s2)O)CCNCCCCCCNCCc3ccc(c4c3sc(n4)O)O
Canonical_SMILES	Oc1nc2c(s1)c(CCNCCCCCCNCCc1ccc(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)/f/h30-31H
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)
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:63nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,1.0058,0;-4.3262,11.5218,0;.868,-.4978,0;-4.3262,12.5276,0;.868,1.5138,0;-5.1942,11.0138,0;1.736,-.0012,0;-6.0622,12.5288,0;-5.1942,13.0254,0;1.736,1.0058,0;-6.0622,11.5218,0;3.2858,.5023,0;-7.612,12.0253,0;.868,2.5138,0;-5.1942,10.0138,0;-1.7301,6.0138,0;-2.5961,6.5138,0;-.864,5.5138,0;-3.4621,7.0138,0;.868,3.5138,0;-5.1942,9.0138,0;.002,5.0138,0;-4.3282,7.5138,0;2.6938,-.3125,0;-7.02,12.8401,0;.868,4.5138,0;-5.1942,8.0138,0;-5.1937,14.0254,0;4.2858,.5024,0;-8.612,12.0252,0;2.6938,1.3169,0;-7.02,11.2107,0;-.4327,-.2506,0;-.4337,1.2545,0;-3.8924,11.2731,0;.8677,-.9978,0;-3.8935,12.7782,0;.368,2.5138,0;1.368,2.5138,0;-4.6942,10.0138,0;-5.6942,10.0138,0;-1.4801,6.4468,0;-1.9801,5.5808,0;-2.8461,6.0808,0;-2.3461,6.9468,0;-.614,5.9468,0;-1.114,5.0808,0;-3.7121,6.5808,0;-3.2121,7.4468,0;.368,3.5138,0;1.368,3.5138,0;-4.6942,9.0138,0;-5.6942,9.0138,0;.252,5.4468,0;-.248,4.5808,0;-4.5782,7.0808,0;-4.0782,7.9468,0;1.301,4.7638,0;-5.6272,7.7638,0;-5.6265,14.2756,0;4.5358,.9354,0;-8.862,11.5922,0;
Duplicates	CHEMBL109891_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109891_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109891_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109891_p0_t0.sdf