CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111775_p0_t1 (12861)

Formula C₂₂H₂₈N₃O₄S

MW 430.54

InChIKey CMOORUPKABTWGD-YGJPVWRTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 14

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.51

logP 1.5576

PSA 136.27

MR 120.524

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.3712

PM7_Total_Energy_ev -4991.0371

PM7_Electronic_Energy_ev -46630.98748

PM7_Dipole_Debye 11.33512

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.904

PM7_LUMO_Energy_ev -3.834

PM7_COSMO_Area_square_ang 379.86

PM7_COSMO_Volue_cubic_ang 525.96

PM7_Electron_Affinity_ev 3.834

PM7_Ionization_Energy_ev 11.904

PM7_Energy_Gap_ev 8.07

PM7_Global_Hardness_ev 4.035

PM7_Global_Softness_ev 0.24783147459727387

PM7_Chemical_Potential_ev -7.869

PM7_Electronigativity_ev 7.869

PM7_Back_Donation_Energy_ev -1.00875

PM7_Electrophilicity_ev 7.673006319702602

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

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

Canonical_SMILES O=C(CCOCCc1ccccc1)NCC[NH2+]CCc1ccc(c2c1sc(=O)[nH]2)O

InChI 1/C22H27N3O4S/c26-18-7-6-17(21-20(18)25-22(28)30-21)8-11-23-12-13-24-19(27)10-15-29-14-9-16-4-2-1-3-5-16/h1-7,23,26H,8-15H2,(H,24,27)(H,25,28)/p+1/fC22H28N3O4S/h23-25H/q+1

InChI_3D 1S/C22H27N3O4S/c26-18-7-6-17(21-20(18)25-22(28)30-21)8-11-23-12-13-24-19(27)10-15-29-14-9-16-4-2-1-3-5-16/h1-7,23,26H,8-15H2,(H,24,27)(H,25,28)/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,16,15,17,19,20,18,21,22,8,9,11,14,10,12,13,25,24,23,28,27,26,29,30/E:(2,3)(4,5)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;;s8;s9;s14;;s16;s18;s15;s17;s10s13;s14s18;s19s20;d13;d14;s11;s21s22;s12s13;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s28;/rC:.002,16.0242,0;.8695,15.5267,0;-.8655,15.5267,0;.8695,14.5215,0;-.8655,14.5215,0;0,1.0058,0;;.002,14.0138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;.002,8.0138,0;.002,13.0138,0;.868,2.5138,0;.002,9.0138,0;.868,6.5138,0;.868,3.5138,0;.868,5.5138,0;.002,12.0138,0;.002,10.0138,0;2.6938,-.3125,0;.868,7.5138,0;.868,4.5138,0;4.2858,.5024,0;-.864,7.5138,0;.8675,-1.4978,0;.002,11.0138,0;2.6938,1.3169,0;.002,16.5242,0;1.3021,15.7773,0;-1.2982,15.7773,0;1.3032,14.2728,0;-1.2993,14.2728,0;-.4337,1.2545,0;-.4327,-.2506,0;.502,13.0138,0;-.498,13.0138,0;.368,2.5138,0;1.368,2.5138,0;-.498,9.0138,0;.502,9.0138,0;.368,6.5138,0;1.368,6.5138,0;.368,3.5138,0;1.368,3.5138,0;1.368,5.5138,0;.368,5.5138,0;.502,12.0138,0;-.498,12.0138,0;-.498,10.0138,0;.502,10.0138,0;2.8483,-.788,0;1.301,7.7638,0;.368,4.5138,0;1.368,4.5138,0;1.3004,-1.748,0;

Duplicates CHEMBL111775_p0_t1;CHEMBL111775_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111775_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111775_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111775_p0_t1.sdf

Formula	C₂₂H₂₈N₃O₄S
MW	430.54
InChIKey	CMOORUPKABTWGD-YGJPVWRTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	14
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.51
logP	1.5576
PSA	136.27
MR	120.524
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.3712
PM7_Total_Energy_ev	-4991.0371
PM7_Electronic_Energy_ev	-46630.98748
PM7_Dipole_Debye	11.33512
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.904
PM7_LUMO_Energy_ev	-3.834
PM7_COSMO_Area_square_ang	379.86
PM7_COSMO_Volue_cubic_ang	525.96
PM7_Electron_Affinity_ev	3.834
PM7_Ionization_Energy_ev	11.904
PM7_Energy_Gap_ev	8.07
PM7_Global_Hardness_ev	4.035
PM7_Global_Softness_ev	0.24783147459727387
PM7_Chemical_Potential_ev	-7.869
PM7_Electronigativity_ev	7.869
PM7_Back_Donation_Energy_ev	-1.00875
PM7_Electrophilicity_ev	7.673006319702602
OPENEYE_Name	2-(4-hydroxy-2-oxo-3~{H}-1,3-benzothiazol-7-yl)ethyl-[2-[3-(2-phenylethoxy)propanoylamino]ethyl]ammonium
SMILES	c1ccc(cc1)CCOCCC(=O)NCC[NH2+]CCc2ccc(c3c2sc(=O)[nH]3)O
Canonical_SMILES	O=C(CCOCCc1ccccc1)NCC[NH2+]CCc1ccc(c2c1sc(=O)[nH]2)O
InChI	1/C22H27N3O4S/c26-18-7-6-17(21-20(18)25-22(28)30-21)8-11-23-12-13-24-19(27)10-15-29-14-9-16-4-2-1-3-5-16/h1-7,23,26H,8-15H2,(H,24,27)(H,25,28)/p+1/fC22H28N3O4S/h23-25H/q+1
InChI_3D	1S/C22H27N3O4S/c26-18-7-6-17(21-20(18)25-22(28)30-21)8-11-23-12-13-24-19(27)10-15-29-14-9-16-4-2-1-3-5-16/h1-7,23,26H,8-15H2,(H,24,27)(H,25,28)/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,16,15,17,19,20,18,21,22,8,9,11,14,10,12,13,25,24,23,28,27,26,29,30/E:(2,3)(4,5)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;;s8;s9;s14;;s16;s18;s15;s17;s10s13;s14s18;s19s20;d13;d14;s11;s21s22;s12s13;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s28;/rC:.002,16.0242,0;.8695,15.5267,0;-.8655,15.5267,0;.8695,14.5215,0;-.8655,14.5215,0;0,1.0058,0;;.002,14.0138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;.002,8.0138,0;.002,13.0138,0;.868,2.5138,0;.002,9.0138,0;.868,6.5138,0;.868,3.5138,0;.868,5.5138,0;.002,12.0138,0;.002,10.0138,0;2.6938,-.3125,0;.868,7.5138,0;.868,4.5138,0;4.2858,.5024,0;-.864,7.5138,0;.8675,-1.4978,0;.002,11.0138,0;2.6938,1.3169,0;.002,16.5242,0;1.3021,15.7773,0;-1.2982,15.7773,0;1.3032,14.2728,0;-1.2993,14.2728,0;-.4337,1.2545,0;-.4327,-.2506,0;.502,13.0138,0;-.498,13.0138,0;.368,2.5138,0;1.368,2.5138,0;-.498,9.0138,0;.502,9.0138,0;.368,6.5138,0;1.368,6.5138,0;.368,3.5138,0;1.368,3.5138,0;1.368,5.5138,0;.368,5.5138,0;.502,12.0138,0;-.498,12.0138,0;-.498,10.0138,0;.502,10.0138,0;2.8483,-.788,0;1.301,7.7638,0;.368,4.5138,0;1.368,4.5138,0;1.3004,-1.748,0;
Duplicates	CHEMBL111775_p0_t1;CHEMBL111775_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111775_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111775_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111775_p0_t1.sdf