CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111500_p0_t0 (12532)

Formula C₂₂H₂₉N₃O₃S

MW 415.55

InChIKey WTRNEYQFKIYDDT-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 15

Unbranched_Chain 12

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.4

logP 3.8604

PSA 114.88

MR 118.263

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.24749

PM7_Total_Energy_ev -4713.32284

PM7_Electronic_Energy_ev -38476.16054

PM7_Dipole_Debye 4.19894

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.756

PM7_LUMO_Energy_ev -1.289

PM7_COSMO_Area_square_ang 456.24

PM7_COSMO_Volue_cubic_ang 522.27

PM7_Electron_Affinity_ev 1.289

PM7_Ionization_Energy_ev 8.756

PM7_Energy_Gap_ev 7.467

PM7_Global_Hardness_ev 3.7335

PM7_Global_Softness_ev 0.26784518548279096

PM7_Chemical_Potential_ev -5.0225

PM7_Electronigativity_ev 5.0225

PM7_Back_Donation_Energy_ev -0.933375

PM7_Electrophilicity_ev 3.378265200214276

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

SMILES c1ccc(cc1)CCOCCCNCCNCCc2ccc(c3c2sc(n3)O)O

Canonical_SMILES Oc1sc2c(n1)c(O)ccc2CCNCCNCCCOCCc1ccccc1

InChI 1/C22H29N3O3S/c26-19-8-7-18(21-20(19)25-22(27)29-21)9-12-24-14-13-23-11-4-15-28-16-10-17-5-2-1-3-6-17/h1-3,5-8,23-24,26H,4,9-16H2,(H,25,27)/f/h27H

InChI_3D 1S/C22H29N3O3S/c26-19-8-7-18(21-20(19)25-22(27)29-21)9-12-24-14-13-23-11-4-15-28-16-10-17-5-2-1-3-6-17/h1-3,5-8,23-24,26H,4,9-16H2,(H,25,27)

AuxInfo 1/1/N:1,2,3,16,4,5,6,7,15,14,18,17,20,19,22,21,8,9,11,10,12,13,25,24,23,26,27,28,29/E:(2,3)(5,6)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;s8;s9;;s15;s16;;s19;s14;s16;s10d13;s17s19;s18s20;s11;s13;s21s22;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;s24;s25;s26;s27;/rC:-1.7301,15.0242,0;-.8626,14.5267,0;-2.5976,14.5267,0;-.8626,13.5215,0;-2.5976,13.5215,0;0,1.0058,0;;-1.7301,13.0138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;-1.7301,12.0138,0;.868,2.5138,0;-1.7301,8.0138,0;.868,3.5138,0;-1.7301,7.0138,0;.002,5.0138,0;-.864,5.5138,0;-1.7301,11.0138,0;-1.7301,9.0138,0;2.6938,-.3125,0;.868,4.5138,0;-1.7301,6.0138,0;.8675,-1.4978,0;4.2858,.5024,0;-1.7301,10.0138,0;2.6938,1.3169,0;-1.7301,15.5242,0;-.4299,14.7773,0;-3.0302,14.7773,0;-.4288,13.2728,0;-3.0313,13.2728,0;-.4337,1.2545,0;-.4327,-.2506,0;-1.2301,12.0138,0;-2.2301,12.0138,0;.368,2.5138,0;1.368,2.5138,0;-2.2301,8.0138,0;-1.2301,8.0138,0;.368,3.5138,0;1.368,3.5138,0;-1.2301,7.0138,0;-2.2301,7.0138,0;.252,5.4468,0;-.248,4.5808,0;-1.114,5.0808,0;-.614,5.9468,0;-1.2301,11.0138,0;-2.2301,11.0138,0;-2.2301,9.0138,0;-1.2301,9.0138,0;1.301,4.7638,0;-2.1631,5.7638,0;1.3004,-1.748,0;4.5358,.9354,0;

Duplicates CHEMBL111500_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111500_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111500_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111500_p0_t0.sdf

Formula	C₂₂H₂₉N₃O₃S
MW	415.55
InChIKey	WTRNEYQFKIYDDT-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	15
Unbranched_Chain	12
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.4
logP	3.8604
PSA	114.88
MR	118.263
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.24749
PM7_Total_Energy_ev	-4713.32284
PM7_Electronic_Energy_ev	-38476.16054
PM7_Dipole_Debye	4.19894
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.756
PM7_LUMO_Energy_ev	-1.289
PM7_COSMO_Area_square_ang	456.24
PM7_COSMO_Volue_cubic_ang	522.27
PM7_Electron_Affinity_ev	1.289
PM7_Ionization_Energy_ev	8.756
PM7_Energy_Gap_ev	7.467
PM7_Global_Hardness_ev	3.7335
PM7_Global_Softness_ev	0.26784518548279096
PM7_Chemical_Potential_ev	-5.0225
PM7_Electronigativity_ev	5.0225
PM7_Back_Donation_Energy_ev	-0.933375
PM7_Electrophilicity_ev	3.378265200214276
OPENEYE_Name	7-[2-[2-[3-(2-phenylethoxy)propylamino]ethylamino]ethyl]-1,3-benzothiazole-2,4-diol
SMILES	c1ccc(cc1)CCOCCCNCCNCCc2ccc(c3c2sc(n3)O)O
Canonical_SMILES	Oc1sc2c(n1)c(O)ccc2CCNCCNCCCOCCc1ccccc1
InChI	1/C22H29N3O3S/c26-19-8-7-18(21-20(19)25-22(27)29-21)9-12-24-14-13-23-11-4-15-28-16-10-17-5-2-1-3-6-17/h1-3,5-8,23-24,26H,4,9-16H2,(H,25,27)/f/h27H
InChI_3D	1S/C22H29N3O3S/c26-19-8-7-18(21-20(19)25-22(27)29-21)9-12-24-14-13-23-11-4-15-28-16-10-17-5-2-1-3-6-17/h1-3,5-8,23-24,26H,4,9-16H2,(H,25,27)
AuxInfo	1/1/N:1,2,3,16,4,5,6,7,15,14,18,17,20,19,22,21,8,9,11,10,12,13,25,24,23,26,27,28,29/E:(2,3)(5,6)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;s8;s9;;s15;s16;;s19;s14;s16;s10d13;s17s19;s18s20;s11;s13;s21s22;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;s24;s25;s26;s27;/rC:-1.7301,15.0242,0;-.8626,14.5267,0;-2.5976,14.5267,0;-.8626,13.5215,0;-2.5976,13.5215,0;0,1.0058,0;;-1.7301,13.0138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;-1.7301,12.0138,0;.868,2.5138,0;-1.7301,8.0138,0;.868,3.5138,0;-1.7301,7.0138,0;.002,5.0138,0;-.864,5.5138,0;-1.7301,11.0138,0;-1.7301,9.0138,0;2.6938,-.3125,0;.868,4.5138,0;-1.7301,6.0138,0;.8675,-1.4978,0;4.2858,.5024,0;-1.7301,10.0138,0;2.6938,1.3169,0;-1.7301,15.5242,0;-.4299,14.7773,0;-3.0302,14.7773,0;-.4288,13.2728,0;-3.0313,13.2728,0;-.4337,1.2545,0;-.4327,-.2506,0;-1.2301,12.0138,0;-2.2301,12.0138,0;.368,2.5138,0;1.368,2.5138,0;-2.2301,8.0138,0;-1.2301,8.0138,0;.368,3.5138,0;1.368,3.5138,0;-1.2301,7.0138,0;-2.2301,7.0138,0;.252,5.4468,0;-.248,4.5808,0;-1.114,5.0808,0;-.614,5.9468,0;-1.2301,11.0138,0;-2.2301,11.0138,0;-2.2301,9.0138,0;-1.2301,9.0138,0;1.301,4.7638,0;-2.1631,5.7638,0;1.3004,-1.748,0;4.5358,.9354,0;
Duplicates	CHEMBL111500_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111500_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111500_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111500_p0_t0.sdf