CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111049_p0_t1 (11979)

Formula C₂₂H₃₀N₃O₃S

MW 416.56

InChIKey POBPMWBNZWDPQH-IIAKBRFNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 14

Unbranched_Chain 12

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.04

logP 2.6158

PSA 120.06

MR 120.124

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.56575

PM7_Total_Energy_ev -4722.98152

PM7_Electronic_Energy_ev -45023.1276

PM7_Dipole_Debye 8.07886

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.54

PM7_LUMO_Energy_ev -3.536

PM7_COSMO_Area_square_ang 376.98

PM7_COSMO_Volue_cubic_ang 510.17

PM7_Electron_Affinity_ev 3.536

PM7_Ionization_Energy_ev 11.54

PM7_Energy_Gap_ev 8.004

PM7_Global_Hardness_ev 4.002

PM7_Global_Softness_ev 0.24987506246876562

PM7_Chemical_Potential_ev -7.538

PM7_Electronigativity_ev 7.538

PM7_Back_Donation_Energy_ev -1.0005

PM7_Electrophilicity_ev 7.099130934532734

OPENEYE_Name 2-(4-hydroxy-2-oxo-3~{H}-1,3-benzothiazol-7-yl)ethyl-[6-[2-(2-pyridyl)ethoxy]hexyl]ammonium

SMILES c1ccnc(c1)CCOCCCCCC[NH2+]CCc2ccc(c3c2sc(=O)[nH]3)O

Canonical_SMILES O=c1sc2c([nH]1)c(O)ccc2CC[NH2+]CCCCCCOCCc1ccccn1

InChI 1/C22H29N3O3S/c26-19-9-8-17(21-20(19)25-22(27)29-21)10-14-23-12-4-1-2-6-15-28-16-11-18-7-3-5-13-24-18/h3,5,7-9,13,23,26H,1-2,4,6,10-12,14-16H2,(H,25,27)/p+1/fC22H30N3O3S/h23,25H/q+1

InChI_3D 1S/C22H29N3O3S/c26-19-9-8-17(21-20(19)25-22(27)29-21)10-14-23-12-4-1-2-6-15-28-16-11-18-7-3-5-13-24-18/h3,5,7-9,13,23,26H,1-2,4,6,10-12,14-16H2,(H,25,27)/p+1

AuxInfo 1/1/N:15,16,1,17,2,18,5,3,4,13,14,20,6,19,22,21,7,11,9,8,10,12,25,23,24,27,26,28,29/F:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4d8;d7s8;d5;;s7;s11;;s15;s15;s16;s13;s17;s14;s18;d6s11;s8s12;s19s20;d12;s9;s21s22;s10s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;s25;s27;/rC:-.0041,16.0139,0;.8591,16.5189,0;0,1.0058,0;;-.004,15.0138,0;1.7311,16.0189,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;.868,14.5138,0;3.2858,.5023,0;.868,2.5138,0;.868,13.5138,0;.868,7.5138,0;.868,8.5138,0;.868,6.5138,0;.868,9.5138,0;.868,3.5138,0;.868,5.5138,0;.868,12.5138,0;.868,10.5138,0;1.74,15.0138,0;2.6938,-.3125,0;.868,4.5138,0;4.2858,.5024,0;.8675,-1.4978,0;.868,11.5138,0;2.6938,1.3169,0;-.4378,16.2626,0;.8569,17.0189,0;-.4337,1.2545,0;-.4327,-.2506,0;-.4366,14.7632,0;2.1626,16.2715,0;.368,2.5138,0;1.368,2.5138,0;1.368,13.5138,0;.368,13.5138,0;1.368,7.5138,0;.368,7.5138,0;.368,8.5138,0;1.368,8.5138,0;1.368,6.5138,0;.368,6.5138,0;.368,9.5138,0;1.368,9.5138,0;.368,3.5138,0;1.368,3.5138,0;1.368,5.5138,0;.368,5.5138,0;1.368,12.5138,0;.368,12.5138,0;.368,10.5138,0;1.368,10.5138,0;2.8483,-.788,0;.368,4.5138,0;1.368,4.5138,0;1.3004,-1.748,0;

Duplicates CHEMBL111049_p0_t1;CHEMBL111049_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111049_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111049_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111049_p0_t1.sdf

Formula	C₂₂H₃₀N₃O₃S
MW	416.56
InChIKey	POBPMWBNZWDPQH-IIAKBRFNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	14
Unbranched_Chain	12
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.04
logP	2.6158
PSA	120.06
MR	120.124
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.56575
PM7_Total_Energy_ev	-4722.98152
PM7_Electronic_Energy_ev	-45023.1276
PM7_Dipole_Debye	8.07886
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.54
PM7_LUMO_Energy_ev	-3.536
PM7_COSMO_Area_square_ang	376.98
PM7_COSMO_Volue_cubic_ang	510.17
PM7_Electron_Affinity_ev	3.536
PM7_Ionization_Energy_ev	11.54
PM7_Energy_Gap_ev	8.004
PM7_Global_Hardness_ev	4.002
PM7_Global_Softness_ev	0.24987506246876562
PM7_Chemical_Potential_ev	-7.538
PM7_Electronigativity_ev	7.538
PM7_Back_Donation_Energy_ev	-1.0005
PM7_Electrophilicity_ev	7.099130934532734
OPENEYE_Name	2-(4-hydroxy-2-oxo-3~{H}-1,3-benzothiazol-7-yl)ethyl-[6-[2-(2-pyridyl)ethoxy]hexyl]ammonium
SMILES	c1ccnc(c1)CCOCCCCCC[NH2+]CCc2ccc(c3c2sc(=O)[nH]3)O
Canonical_SMILES	O=c1sc2c([nH]1)c(O)ccc2CC[NH2+]CCCCCCOCCc1ccccn1
InChI	1/C22H29N3O3S/c26-19-9-8-17(21-20(19)25-22(27)29-21)10-14-23-12-4-1-2-6-15-28-16-11-18-7-3-5-13-24-18/h3,5,7-9,13,23,26H,1-2,4,6,10-12,14-16H2,(H,25,27)/p+1/fC22H30N3O3S/h23,25H/q+1
InChI_3D	1S/C22H29N3O3S/c26-19-9-8-17(21-20(19)25-22(27)29-21)10-14-23-12-4-1-2-6-15-28-16-11-18-7-3-5-13-24-18/h3,5,7-9,13,23,26H,1-2,4,6,10-12,14-16H2,(H,25,27)/p+1
AuxInfo	1/1/N:15,16,1,17,2,18,5,3,4,13,14,20,6,19,22,21,7,11,9,8,10,12,25,23,24,27,26,28,29/F:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4d8;d7s8;d5;;s7;s11;;s15;s15;s16;s13;s17;s14;s18;d6s11;s8s12;s19s20;d12;s9;s21s22;s10s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;s25;s27;/rC:-.0041,16.0139,0;.8591,16.5189,0;0,1.0058,0;;-.004,15.0138,0;1.7311,16.0189,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;.868,14.5138,0;3.2858,.5023,0;.868,2.5138,0;.868,13.5138,0;.868,7.5138,0;.868,8.5138,0;.868,6.5138,0;.868,9.5138,0;.868,3.5138,0;.868,5.5138,0;.868,12.5138,0;.868,10.5138,0;1.74,15.0138,0;2.6938,-.3125,0;.868,4.5138,0;4.2858,.5024,0;.8675,-1.4978,0;.868,11.5138,0;2.6938,1.3169,0;-.4378,16.2626,0;.8569,17.0189,0;-.4337,1.2545,0;-.4327,-.2506,0;-.4366,14.7632,0;2.1626,16.2715,0;.368,2.5138,0;1.368,2.5138,0;1.368,13.5138,0;.368,13.5138,0;1.368,7.5138,0;.368,7.5138,0;.368,8.5138,0;1.368,8.5138,0;1.368,6.5138,0;.368,6.5138,0;.368,9.5138,0;1.368,9.5138,0;.368,3.5138,0;1.368,3.5138,0;1.368,5.5138,0;.368,5.5138,0;1.368,12.5138,0;.368,12.5138,0;.368,10.5138,0;1.368,10.5138,0;2.8483,-.788,0;.368,4.5138,0;1.368,4.5138,0;1.3004,-1.748,0;
Duplicates	CHEMBL111049_p0_t1;CHEMBL111049_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111049_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111049_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111049_p0_t1.sdf