CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109320_p0_t0 (10001)

Formula C₂₃H₂₈F₂N₂O₃S

MW 450.55

InChIKey XHMDRNLZEOIPAR-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 15

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.79

logP 5.2954

PSA 102.85

MR 120.409

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.91461

PM7_Total_Energy_ev -5568.75231

PM7_Electronic_Energy_ev -46650.39916

PM7_Dipole_Debye 2.20863

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.822

PM7_LUMO_Energy_ev -1.286

PM7_COSMO_Area_square_ang 433.06

PM7_COSMO_Volue_cubic_ang 551.43

PM7_Electron_Affinity_ev 1.286

PM7_Ionization_Energy_ev 8.822

PM7_Energy_Gap_ev 7.536

PM7_Global_Hardness_ev 3.768

PM7_Global_Softness_ev 0.2653927813163482

PM7_Chemical_Potential_ev -5.054

PM7_Electronigativity_ev 5.054

PM7_Back_Donation_Energy_ev -0.942

PM7_Electrophilicity_ev 3.3894527600849256

OPENEYE_Name 7-[2-[[3,3-difluoro-6-(2-phenylethoxy)hexyl]amino]ethyl]-1,3-benzothiazole-2,4-diol

SMILES c1ccc(cc1)CCOCCCC(CCNCCc2ccc(c3c2sc(n3)O)O)(F)F

Canonical_SMILES Oc1sc2c(n1)c(O)ccc2CCNCCC(CCCOCCc1ccccc1)(F)F

InChI 1/C23H28F2N2O3S/c24-23(25,11-4-15-30-16-10-17-5-2-1-3-6-17)12-14-26-13-9-18-7-8-19(28)20-21(18)31-22(29)27-20/h1-3,5-8,26,28H,4,9-16H2,(H,27,29)/f/h29H

InChI_3D 1S/C23H28F2N2O3S/c24-23(25,11-4-15-30-16-10-17-5-2-1-3-6-17)12-14-26-13-9-18-7-8-19(28)20-21(18)31-22(29)27-20/h1-3,5-8,26,28H,4,9-16H2,(H,27,29)

AuxInfo 1/1/N:1,2,3,16,4,5,6,7,15,14,17,18,19,20,22,21,8,9,11,10,12,13,23,29,30,25,24,26,27,28,31/E:(2,3)(5,6)(24,25)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;s8;s9;;s16;;s15;s18;s14;s16;s17s18;s10d13;s19s20;s11;s13;s21s22;s23;s23;s12s13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s26;s27;/rC:-9.5333,10.519,0;-8.6687,11.0215,0;-9.5362,9.519,0;-7.7982,10.5189,0;-8.6657,9.0164,0;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;-6.9262,9.0138,0;.868,2.5138,0;-3.4621,7.0138,0;-2.5961,6.5138,0;-.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;2.6938,-.3125,0;.868,4.5138,0;.8675,-1.4978,0;4.2858,.5024,0;-5.1942,8.0138,0;-1.2301,6.8798,0;-2.2301,5.1478,0;2.6938,1.3169,0;-9.9663,10.769,0;-8.6694,11.5215,0;-9.9696,9.2696,0;-7.3659,10.7702,0;-8.6672,8.5164,0;-.4337,1.2545,0;-.4327,-.2506,0;-6.6762,9.4468,0;-7.1762,8.5808,0;.368,2.5138,0;1.368,2.5138,0;-3.7121,6.5808,0;-3.2121,7.4468,0;-2.3461,6.9468,0;-2.8461,6.0808,0;-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;1.301,4.7638,0;1.3004,-1.748,0;4.5358,.9354,0;

Duplicates CHEMBL109320_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109320_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109320_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109320_p0_t0.sdf

Formula	C₂₃H₂₈F₂N₂O₃S
MW	450.55
InChIKey	XHMDRNLZEOIPAR-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	15
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.79
logP	5.2954
PSA	102.85
MR	120.409
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.91461
PM7_Total_Energy_ev	-5568.75231
PM7_Electronic_Energy_ev	-46650.39916
PM7_Dipole_Debye	2.20863
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.822
PM7_LUMO_Energy_ev	-1.286
PM7_COSMO_Area_square_ang	433.06
PM7_COSMO_Volue_cubic_ang	551.43
PM7_Electron_Affinity_ev	1.286
PM7_Ionization_Energy_ev	8.822
PM7_Energy_Gap_ev	7.536
PM7_Global_Hardness_ev	3.768
PM7_Global_Softness_ev	0.2653927813163482
PM7_Chemical_Potential_ev	-5.054
PM7_Electronigativity_ev	5.054
PM7_Back_Donation_Energy_ev	-0.942
PM7_Electrophilicity_ev	3.3894527600849256
OPENEYE_Name	7-[2-[[3,3-difluoro-6-(2-phenylethoxy)hexyl]amino]ethyl]-1,3-benzothiazole-2,4-diol
SMILES	c1ccc(cc1)CCOCCCC(CCNCCc2ccc(c3c2sc(n3)O)O)(F)F
Canonical_SMILES	Oc1sc2c(n1)c(O)ccc2CCNCCC(CCCOCCc1ccccc1)(F)F
InChI	1/C23H28F2N2O3S/c24-23(25,11-4-15-30-16-10-17-5-2-1-3-6-17)12-14-26-13-9-18-7-8-19(28)20-21(18)31-22(29)27-20/h1-3,5-8,26,28H,4,9-16H2,(H,27,29)/f/h29H
InChI_3D	1S/C23H28F2N2O3S/c24-23(25,11-4-15-30-16-10-17-5-2-1-3-6-17)12-14-26-13-9-18-7-8-19(28)20-21(18)31-22(29)27-20/h1-3,5-8,26,28H,4,9-16H2,(H,27,29)
AuxInfo	1/1/N:1,2,3,16,4,5,6,7,15,14,17,18,19,20,22,21,8,9,11,10,12,13,23,29,30,25,24,26,27,28,31/E:(2,3)(5,6)(24,25)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;s8;s9;;s16;;s15;s18;s14;s16;s17s18;s10d13;s19s20;s11;s13;s21s22;s23;s23;s12s13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s26;s27;/rC:-9.5333,10.519,0;-8.6687,11.0215,0;-9.5362,9.519,0;-7.7982,10.5189,0;-8.6657,9.0164,0;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;-6.9262,9.0138,0;.868,2.5138,0;-3.4621,7.0138,0;-2.5961,6.5138,0;-.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;2.6938,-.3125,0;.868,4.5138,0;.8675,-1.4978,0;4.2858,.5024,0;-5.1942,8.0138,0;-1.2301,6.8798,0;-2.2301,5.1478,0;2.6938,1.3169,0;-9.9663,10.769,0;-8.6694,11.5215,0;-9.9696,9.2696,0;-7.3659,10.7702,0;-8.6672,8.5164,0;-.4337,1.2545,0;-.4327,-.2506,0;-6.6762,9.4468,0;-7.1762,8.5808,0;.368,2.5138,0;1.368,2.5138,0;-3.7121,6.5808,0;-3.2121,7.4468,0;-2.3461,6.9468,0;-2.8461,6.0808,0;-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;1.301,4.7638,0;1.3004,-1.748,0;4.5358,.9354,0;
Duplicates	CHEMBL109320_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109320_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109320_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109320_p0_t0.sdf