CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109749_p0_t1 (10497)

Formula C₂₃H₃₁N₂O₃S₂

MW 447.63

InChIKey XTGLQNNUNJICLC-GNXHPTCLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 15

Unbranched_Chain 13

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 3.77

logP 3.1738

PSA 132.47

MR 129.92

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.22829

PM7_Total_Energy_ev -4849.39648

PM7_Electronic_Energy_ev -46793.06465

PM7_Dipole_Debye 14.00371

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.242

PM7_LUMO_Energy_ev -4.118

PM7_COSMO_Area_square_ang 401.5

PM7_COSMO_Volue_cubic_ang 561.22

PM7_Electron_Affinity_ev 4.118

PM7_Ionization_Energy_ev 11.242

PM7_Energy_Gap_ev 7.124

PM7_Global_Hardness_ev 3.562

PM7_Global_Softness_ev 0.2807411566535654

PM7_Chemical_Potential_ev -7.68

PM7_Electronigativity_ev 7.68

PM7_Back_Donation_Energy_ev -0.8905

PM7_Electrophilicity_ev 8.279393599101628

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

SMILES c1ccc(cc1)CCOCCCSCCC[NH2+]CCc2ccc(c3c2sc(=O)[nH]3)O

Canonical_SMILES O=c1[nH]c2c(s1)c(ccc2O)CC[NH2+]CCCSCCCOCCc1ccccc1

InChI 1/C23H30N2O3S2/c26-20-9-8-19(22-21(20)25-23(27)30-22)10-13-24-12-4-16-29-17-5-14-28-15-11-18-6-2-1-3-7-18/h1-3,6-9,24,26H,4-5,10-17H2,(H,25,27)/p+1/fC23H31N2O3S2/h24-25H/q+1

InChI_3D 1S/C23H30N2O3S2/c26-20-9-8-19(22-21(20)25-23(27)30-22)10-13-24-12-4-16-29-17-5-14-28-15-11-18-6-2-1-3-7-18/h1-3,6-9,24,26H,4-5,10-17H2,(H,25,27)/p+1

AuxInfo 1/1/N:1,2,3,16,17,4,5,6,7,15,14,19,18,21,20,22,23,8,9,11,10,12,13,25,24,27,26,28,30,29/E:(2,3)(6,7)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCNN+OOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;s8;s9;;;s15;s16;s14;s17;s16;s17;s10s13;s18s19;d13;s11;s20s21;s12s13;s22s23;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;s23;s23;s24;s25;s25;s27;/rC:.868,17.5242,0;1.7355,17.0267,0;.0005,17.0267,0;1.7355,16.0215,0;.0005,16.0215,0;0,1.0058,0;;.868,15.5138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;.868,14.5138,0;.868,2.5138,0;.868,6.5138,0;.868,10.5138,0;.868,3.5138,0;.868,5.5138,0;.868,13.5138,0;.868,11.5138,0;.868,7.5138,0;.868,9.5138,0;2.6938,-.3125,0;.868,4.5138,0;4.2858,.5024,0;.8675,-1.4978,0;.868,12.5138,0;2.6938,1.3169,0;.868,8.5138,0;.868,18.0242,0;2.1682,17.2773,0;-.4321,17.2773,0;2.1693,15.7728,0;-.4332,15.7728,0;-.4337,1.2545,0;-.4327,-.2506,0;1.368,14.5138,0;.368,14.5138,0;.368,2.5138,0;1.368,2.5138,0;.368,6.5138,0;1.368,6.5138,0;1.368,10.5138,0;.368,10.5138,0;.368,3.5138,0;1.368,3.5138,0;1.368,5.5138,0;.368,5.5138,0;1.368,13.5138,0;.368,13.5138,0;.368,11.5138,0;1.368,11.5138,0;.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 CHEMBL109749_p0_t1;CHEMBL109749_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109749_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109749_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109749_p0_t1.sdf

Formula	C₂₃H₃₁N₂O₃S₂
MW	447.63
InChIKey	XTGLQNNUNJICLC-GNXHPTCLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	15
Unbranched_Chain	13
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	3.77
logP	3.1738
PSA	132.47
MR	129.92
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.22829
PM7_Total_Energy_ev	-4849.39648
PM7_Electronic_Energy_ev	-46793.06465
PM7_Dipole_Debye	14.00371
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.242
PM7_LUMO_Energy_ev	-4.118
PM7_COSMO_Area_square_ang	401.5
PM7_COSMO_Volue_cubic_ang	561.22
PM7_Electron_Affinity_ev	4.118
PM7_Ionization_Energy_ev	11.242
PM7_Energy_Gap_ev	7.124
PM7_Global_Hardness_ev	3.562
PM7_Global_Softness_ev	0.2807411566535654
PM7_Chemical_Potential_ev	-7.68
PM7_Electronigativity_ev	7.68
PM7_Back_Donation_Energy_ev	-0.8905
PM7_Electrophilicity_ev	8.279393599101628
OPENEYE_Name	2-(4-hydroxy-2-oxo-3~{H}-1,3-benzothiazol-7-yl)ethyl-[3-[3-(2-phenylethoxy)propylsulfanyl]propyl]ammonium
SMILES	c1ccc(cc1)CCOCCCSCCC[NH2+]CCc2ccc(c3c2sc(=O)[nH]3)O
Canonical_SMILES	O=c1[nH]c2c(s1)c(ccc2O)CC[NH2+]CCCSCCCOCCc1ccccc1
InChI	1/C23H30N2O3S2/c26-20-9-8-19(22-21(20)25-23(27)30-22)10-13-24-12-4-16-29-17-5-14-28-15-11-18-6-2-1-3-7-18/h1-3,6-9,24,26H,4-5,10-17H2,(H,25,27)/p+1/fC23H31N2O3S2/h24-25H/q+1
InChI_3D	1S/C23H30N2O3S2/c26-20-9-8-19(22-21(20)25-23(27)30-22)10-13-24-12-4-16-29-17-5-14-28-15-11-18-6-2-1-3-7-18/h1-3,6-9,24,26H,4-5,10-17H2,(H,25,27)/p+1
AuxInfo	1/1/N:1,2,3,16,17,4,5,6,7,15,14,19,18,21,20,22,23,8,9,11,10,12,13,25,24,27,26,28,30,29/E:(2,3)(6,7)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCNN+OOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;s8;s9;;;s15;s16;s14;s17;s16;s17;s10s13;s18s19;d13;s11;s20s21;s12s13;s22s23;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;s23;s23;s24;s25;s25;s27;/rC:.868,17.5242,0;1.7355,17.0267,0;.0005,17.0267,0;1.7355,16.0215,0;.0005,16.0215,0;0,1.0058,0;;.868,15.5138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;.868,14.5138,0;.868,2.5138,0;.868,6.5138,0;.868,10.5138,0;.868,3.5138,0;.868,5.5138,0;.868,13.5138,0;.868,11.5138,0;.868,7.5138,0;.868,9.5138,0;2.6938,-.3125,0;.868,4.5138,0;4.2858,.5024,0;.8675,-1.4978,0;.868,12.5138,0;2.6938,1.3169,0;.868,8.5138,0;.868,18.0242,0;2.1682,17.2773,0;-.4321,17.2773,0;2.1693,15.7728,0;-.4332,15.7728,0;-.4337,1.2545,0;-.4327,-.2506,0;1.368,14.5138,0;.368,14.5138,0;.368,2.5138,0;1.368,2.5138,0;.368,6.5138,0;1.368,6.5138,0;1.368,10.5138,0;.368,10.5138,0;.368,3.5138,0;1.368,3.5138,0;1.368,5.5138,0;.368,5.5138,0;1.368,13.5138,0;.368,13.5138,0;.368,11.5138,0;1.368,11.5138,0;.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	CHEMBL109749_p0_t1;CHEMBL109749_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109749_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109749_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109749_p0_t1.sdf