CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110940_p0_t0 (11845)

Formula C₂₅H₃₄N₂O₄S

MW 458.61

InChIKey JMHOITCKDLKXGN-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 17

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.03

logP 4.628

PSA 103.29

MR 131.062

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.80782

PM7_Total_Energy_ev -5258.40318

PM7_Electronic_Energy_ev -49076.87122

PM7_Dipole_Debye 5.77556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.627

PM7_LUMO_Energy_ev -1.183

PM7_COSMO_Area_square_ang 466.62

PM7_COSMO_Volue_cubic_ang 591.39

PM7_Electron_Affinity_ev 1.183

PM7_Ionization_Energy_ev 8.627

PM7_Energy_Gap_ev 7.444

PM7_Global_Hardness_ev 3.722

PM7_Global_Softness_ev 0.2686727565824825

PM7_Chemical_Potential_ev -4.905

PM7_Electronigativity_ev 4.905

PM7_Back_Donation_Energy_ev -0.9305

PM7_Electrophilicity_ev 3.232002283718431

OPENEYE_Name 7-[2-[3-[2-(2-phenylethoxy)ethoxy]propyl-propyl-amino]ethyl]-1,3-benzothiazole-2,4-diol

SMILES c1ccc(cc1)CCOCCOCCCN(CCc2ccc(c3c2sc(n3)O)O)CCC

Canonical_SMILES CCCN(CCc1ccc(c2c1sc(n2)O)O)CCCOCCOCCc1ccccc1

InChI 1/C25H34N2O4S/c1-2-13-27(15-11-21-9-10-22(28)23-24(21)32-25(29)26-23)14-6-16-30-18-19-31-17-12-20-7-4-3-5-8-20/h3-5,7-10,28H,2,6,11-19H2,1H3,(H,26,29)/f/h29H

InChI_3D 1S/C25H34N2O4S/c1-2-13-27(15-11-21-9-10-22(28)23-24(21)32-25(29)26-23)14-6-16-30-18-19-31-17-12-20-7-4-3-5-8-20/h3-5,7-10,28H,2,6,11-19H2,1H3,(H,26,29)

AuxInfo 1/1/N:14,17,1,2,3,18,4,5,6,7,16,15,20,21,19,23,22,25,24,8,9,11,10,12,13,26,27,28,29,31,30,32/E:(4,5)(7,8)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;;s8;s9;s14;;s16;s17;s18;s15;s18;;s24;s10d13;s19s20s21;s11;s13;s22s24;s23s25;s12s13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;s29;/rC:-9.5333,10.519,0;-9.5362,9.519,0;-8.6687,11.0215,0;-8.6657,9.0164,0;-7.7982,10.5189,0;0,1.0058,0;;-7.7923,9.5138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;3.4661,6.0138,0;-6.9262,9.0138,0;.868,2.5138,0;2.6001,5.5138,0;-.8641,5.5138,0;.868,3.5138,0;1.734,5.0138,0;.002,5.0138,0;-6.0602,8.5138,0;-1.7301,6.0138,0;-4.3282,7.5138,0;-3.4621,7.0138,0;2.6938,-.3125,0;.868,4.5138,0;.8675,-1.4978,0;4.2858,.5024,0;-5.1942,8.0138,0;-2.5961,6.5138,0;2.6938,1.3169,0;-9.9663,10.769,0;-9.9696,9.2696,0;-8.6694,11.5215,0;-8.6672,8.5164,0;-7.3659,10.7702,0;-.4337,1.2545,0;-.4327,-.2506,0;3.7161,5.5808,0;3.2161,6.4468,0;3.8991,6.2638,0;-7.1762,8.5808,0;-6.6762,9.4468,0;1.368,2.5138,0;.368,2.5138,0;2.3501,5.9468,0;2.8501,5.0808,0;-.6141,5.9468,0;-1.1141,5.0808,0;1.368,3.5138,0;.368,3.5138,0;1.484,5.4468,0;1.984,4.5808,0;-.248,4.5808,0;.252,5.4468,0;-6.3102,8.0808,0;-5.8102,8.9468,0;-1.4801,6.4468,0;-1.9801,5.5808,0;-4.0782,7.9468,0;-4.5782,7.0808,0;-3.7121,6.5808,0;-3.2121,7.4468,0;1.3004,-1.748,0;4.5358,.9354,0;

Duplicates CHEMBL110940_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110940_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110940_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110940_p0_t0.sdf

Formula	C₂₅H₃₄N₂O₄S
MW	458.61
InChIKey	JMHOITCKDLKXGN-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	17
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.03
logP	4.628
PSA	103.29
MR	131.062
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.80782
PM7_Total_Energy_ev	-5258.40318
PM7_Electronic_Energy_ev	-49076.87122
PM7_Dipole_Debye	5.77556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.627
PM7_LUMO_Energy_ev	-1.183
PM7_COSMO_Area_square_ang	466.62
PM7_COSMO_Volue_cubic_ang	591.39
PM7_Electron_Affinity_ev	1.183
PM7_Ionization_Energy_ev	8.627
PM7_Energy_Gap_ev	7.444
PM7_Global_Hardness_ev	3.722
PM7_Global_Softness_ev	0.2686727565824825
PM7_Chemical_Potential_ev	-4.905
PM7_Electronigativity_ev	4.905
PM7_Back_Donation_Energy_ev	-0.9305
PM7_Electrophilicity_ev	3.232002283718431
OPENEYE_Name	7-[2-[3-[2-(2-phenylethoxy)ethoxy]propyl-propyl-amino]ethyl]-1,3-benzothiazole-2,4-diol
SMILES	c1ccc(cc1)CCOCCOCCCN(CCc2ccc(c3c2sc(n3)O)O)CCC
Canonical_SMILES	CCCN(CCc1ccc(c2c1sc(n2)O)O)CCCOCCOCCc1ccccc1
InChI	1/C25H34N2O4S/c1-2-13-27(15-11-21-9-10-22(28)23-24(21)32-25(29)26-23)14-6-16-30-18-19-31-17-12-20-7-4-3-5-8-20/h3-5,7-10,28H,2,6,11-19H2,1H3,(H,26,29)/f/h29H
InChI_3D	1S/C25H34N2O4S/c1-2-13-27(15-11-21-9-10-22(28)23-24(21)32-25(29)26-23)14-6-16-30-18-19-31-17-12-20-7-4-3-5-8-20/h3-5,7-10,28H,2,6,11-19H2,1H3,(H,26,29)
AuxInfo	1/1/N:14,17,1,2,3,18,4,5,6,7,16,15,20,21,19,23,22,25,24,8,9,11,10,12,13,26,27,28,29,31,30,32/E:(4,5)(7,8)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;;s8;s9;s14;;s16;s17;s18;s15;s18;;s24;s10d13;s19s20s21;s11;s13;s22s24;s23s25;s12s13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;s29;/rC:-9.5333,10.519,0;-9.5362,9.519,0;-8.6687,11.0215,0;-8.6657,9.0164,0;-7.7982,10.5189,0;0,1.0058,0;;-7.7923,9.5138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;3.4661,6.0138,0;-6.9262,9.0138,0;.868,2.5138,0;2.6001,5.5138,0;-.8641,5.5138,0;.868,3.5138,0;1.734,5.0138,0;.002,5.0138,0;-6.0602,8.5138,0;-1.7301,6.0138,0;-4.3282,7.5138,0;-3.4621,7.0138,0;2.6938,-.3125,0;.868,4.5138,0;.8675,-1.4978,0;4.2858,.5024,0;-5.1942,8.0138,0;-2.5961,6.5138,0;2.6938,1.3169,0;-9.9663,10.769,0;-9.9696,9.2696,0;-8.6694,11.5215,0;-8.6672,8.5164,0;-7.3659,10.7702,0;-.4337,1.2545,0;-.4327,-.2506,0;3.7161,5.5808,0;3.2161,6.4468,0;3.8991,6.2638,0;-7.1762,8.5808,0;-6.6762,9.4468,0;1.368,2.5138,0;.368,2.5138,0;2.3501,5.9468,0;2.8501,5.0808,0;-.6141,5.9468,0;-1.1141,5.0808,0;1.368,3.5138,0;.368,3.5138,0;1.484,5.4468,0;1.984,4.5808,0;-.248,4.5808,0;.252,5.4468,0;-6.3102,8.0808,0;-5.8102,8.9468,0;-1.4801,6.4468,0;-1.9801,5.5808,0;-4.0782,7.9468,0;-4.5782,7.0808,0;-3.7121,6.5808,0;-3.2121,7.4468,0;1.3004,-1.748,0;4.5358,.9354,0;
Duplicates	CHEMBL110940_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110940_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110940_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110940_p0_t0.sdf