CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111093_p0_t0 (12040)

Formula C₂₂H₂₉N₃O₅S₂

MW 479.61

InChIKey PFGPVCRZAKCLPD-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 16

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.59

logP 4.1757

PSA 157.4

MR 127.668

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.1428

PM7_Total_Energy_ev -5480.4826

PM7_Electronic_Energy_ev -41946.3901

PM7_Dipole_Debye 4.13972

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.847

PM7_LUMO_Energy_ev -1.38

PM7_COSMO_Area_square_ang 509.22

PM7_COSMO_Volue_cubic_ang 557.7

PM7_Electron_Affinity_ev 1.38

PM7_Ionization_Energy_ev 8.847

PM7_Energy_Gap_ev 7.467

PM7_Global_Hardness_ev 3.7335

PM7_Global_Softness_ev 0.26784518548279096

PM7_Chemical_Potential_ev -5.1135

PM7_Electronigativity_ev 5.1135

PM7_Back_Donation_Energy_ev -0.933375

PM7_Electrophilicity_ev 3.5017921856167136

OPENEYE_Name 7-[2-[3-[2-(2-phenoxyethylamino)ethylsulfonyl]propylamino]ethyl]-1,3-benzothiazole-2,4-diol

SMILES c1ccc(cc1)OCCNCCS(=O)(=O)CCCNCCc2ccc(c3c2sc(n3)O)O

Canonical_SMILES Oc1nc2c(s1)c(CCNCCCS(=O)(=O)CCNCCOc1ccccc1)ccc2O

InChI 1/C22H29N3O5S2/c26-19-8-7-17(21-20(19)25-22(27)31-21)9-11-23-10-4-15-32(28,29)16-13-24-12-14-30-18-5-2-1-3-6-18/h1-3,5-8,23-24,26H,4,9-16H2,(H,25,27)/f/h27H

InChI_3D 1S/C22H29N3O5S2/c26-19-8-7-17(21-20(19)25-22(27)31-21)9-11-23-10-4-15-32(28,29)16-13-24-12-14-30-18-5-2-1-3-6-18/h1-3,5-8,23-24,26H,4,9-16H2,(H,25,27)

AuxInfo 1/1/N:1,2,3,15,5,6,4,7,14,17,16,18,19,20,21,22,8,10,11,9,12,13,24,25,23,28,29,26,27,30,31,32/E:(2,3)(5,6)(28,29)/F:m/E:m/CRV:32.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;s8;;s14;s15;;;s18;s15;s19;s9d13;s16s17;s18s19;;;s11;s13;s10s20;s12s13;s21s22d26d27;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;s24;s25;s28;s29;/rC:-2.5871,12.519,0;-2.5842,11.519,0;-3.4517,13.0215,0;0,1.0058,0;-3.4547,11.0164,0;-4.3222,12.5189,0;;.868,1.5138,0;1.736,-.0012,0;-4.3281,11.5138,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;.868,2.5138,0;-.864,5.5138,0;.868,3.5138,0;.002,5.0138,0;-5.1942,9.0138,0;-4.3282,7.5138,0;-5.1942,10.0138,0;-1.7301,6.0138,0;-3.4621,7.0138,0;2.6938,-.3125,0;.868,4.5138,0;-5.1942,8.0138,0;-3.0961,5.6478,0;-2.0961,7.3798,0;.8675,-1.4978,0;4.2858,.5024,0;-5.1942,11.0138,0;2.6938,1.3169,0;-2.5961,6.5138,0;-2.1541,12.769,0;-2.1508,11.2696,0;-3.451,13.5215,0;-.4337,1.2545,0;-3.4532,10.5164,0;-4.7545,12.7702,0;-.4327,-.2506,0;.368,2.5138,0;1.368,2.5138,0;-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;-4.6942,9.0138,0;-5.6942,9.0138,0;-4.5782,7.0808,0;-4.0782,7.9468,0;-5.6942,10.0138,0;-4.6942,10.0138,0;-1.9801,5.5808,0;-1.4801,6.4468,0;-3.2121,7.4468,0;-3.7121,6.5808,0;1.301,4.7638,0;-5.6272,7.7638,0;1.3004,-1.748,0;4.5358,.9354,0;

Duplicates CHEMBL111093_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111093_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111093_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111093_p0_t0.sdf

Formula	C₂₂H₂₉N₃O₅S₂
MW	479.61
InChIKey	PFGPVCRZAKCLPD-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	16
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.59
logP	4.1757
PSA	157.4
MR	127.668
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.1428
PM7_Total_Energy_ev	-5480.4826
PM7_Electronic_Energy_ev	-41946.3901
PM7_Dipole_Debye	4.13972
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.847
PM7_LUMO_Energy_ev	-1.38
PM7_COSMO_Area_square_ang	509.22
PM7_COSMO_Volue_cubic_ang	557.7
PM7_Electron_Affinity_ev	1.38
PM7_Ionization_Energy_ev	8.847
PM7_Energy_Gap_ev	7.467
PM7_Global_Hardness_ev	3.7335
PM7_Global_Softness_ev	0.26784518548279096
PM7_Chemical_Potential_ev	-5.1135
PM7_Electronigativity_ev	5.1135
PM7_Back_Donation_Energy_ev	-0.933375
PM7_Electrophilicity_ev	3.5017921856167136
OPENEYE_Name	7-[2-[3-[2-(2-phenoxyethylamino)ethylsulfonyl]propylamino]ethyl]-1,3-benzothiazole-2,4-diol
SMILES	c1ccc(cc1)OCCNCCS(=O)(=O)CCCNCCc2ccc(c3c2sc(n3)O)O
Canonical_SMILES	Oc1nc2c(s1)c(CCNCCCS(=O)(=O)CCNCCOc1ccccc1)ccc2O
InChI	1/C22H29N3O5S2/c26-19-8-7-17(21-20(19)25-22(27)31-21)9-11-23-10-4-15-32(28,29)16-13-24-12-14-30-18-5-2-1-3-6-18/h1-3,5-8,23-24,26H,4,9-16H2,(H,25,27)/f/h27H
InChI_3D	1S/C22H29N3O5S2/c26-19-8-7-17(21-20(19)25-22(27)31-21)9-11-23-10-4-15-32(28,29)16-13-24-12-14-30-18-5-2-1-3-6-18/h1-3,5-8,23-24,26H,4,9-16H2,(H,25,27)
AuxInfo	1/1/N:1,2,3,15,5,6,4,7,14,17,16,18,19,20,21,22,8,10,11,9,12,13,24,25,23,28,29,26,27,30,31,32/E:(2,3)(5,6)(28,29)/F:m/E:m/CRV:32.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;s8;;s14;s15;;;s18;s15;s19;s9d13;s16s17;s18s19;;;s11;s13;s10s20;s12s13;s21s22d26d27;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;s24;s25;s28;s29;/rC:-2.5871,12.519,0;-2.5842,11.519,0;-3.4517,13.0215,0;0,1.0058,0;-3.4547,11.0164,0;-4.3222,12.5189,0;;.868,1.5138,0;1.736,-.0012,0;-4.3281,11.5138,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;.868,2.5138,0;-.864,5.5138,0;.868,3.5138,0;.002,5.0138,0;-5.1942,9.0138,0;-4.3282,7.5138,0;-5.1942,10.0138,0;-1.7301,6.0138,0;-3.4621,7.0138,0;2.6938,-.3125,0;.868,4.5138,0;-5.1942,8.0138,0;-3.0961,5.6478,0;-2.0961,7.3798,0;.8675,-1.4978,0;4.2858,.5024,0;-5.1942,11.0138,0;2.6938,1.3169,0;-2.5961,6.5138,0;-2.1541,12.769,0;-2.1508,11.2696,0;-3.451,13.5215,0;-.4337,1.2545,0;-3.4532,10.5164,0;-4.7545,12.7702,0;-.4327,-.2506,0;.368,2.5138,0;1.368,2.5138,0;-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;-4.6942,9.0138,0;-5.6942,9.0138,0;-4.5782,7.0808,0;-4.0782,7.9468,0;-5.6942,10.0138,0;-4.6942,10.0138,0;-1.9801,5.5808,0;-1.4801,6.4468,0;-3.2121,7.4468,0;-3.7121,6.5808,0;1.301,4.7638,0;-5.6272,7.7638,0;1.3004,-1.748,0;4.5358,.9354,0;
Duplicates	CHEMBL111093_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111093_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111093_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111093_p0_t0.sdf