CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111049_p0_t0 (11978)

Formula C₂₂H₂₉N₃O₃S

MW 415.55

InChIKey POBPMWBNZWDPQH-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 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.02

logP 4.4452

PSA 115.74

MR 118.064

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.47854

PM7_Total_Energy_ev -4713.77252

PM7_Electronic_Energy_ev -35758.41577

PM7_Dipole_Debye 5.41152

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.763

PM7_LUMO_Energy_ev -1.302

PM7_COSMO_Area_square_ang 472.67

PM7_COSMO_Volue_cubic_ang 514.21

PM7_Electron_Affinity_ev 1.302

PM7_Ionization_Energy_ev 8.763

PM7_Energy_Gap_ev 7.461

PM7_Global_Hardness_ev 3.7305

PM7_Global_Softness_ev 0.2680605816914623

PM7_Chemical_Potential_ev -5.0325

PM7_Electronigativity_ev 5.0325

PM7_Back_Donation_Energy_ev -0.932625

PM7_Electrophilicity_ev 3.3944586851628467

OPENEYE_Name 7-[2-[6-[2-(2-pyridyl)ethoxy]hexylamino]ethyl]-1,3-benzothiazole-2,4-diol

SMILES c1ccnc(c1)CCOCCCCCCNCCc2ccc(c3c2sc(n3)O)O

Canonical_SMILES Oc1sc2c(n1)c(O)ccc2CCNCCCCCCOCCc1ccccn1

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)/f/h27H

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)

AuxInfo 1/1/N:15,16,1,17,2,18,5,3,4,13,14,20,6,19,22,21,7,11,9,8,10,12,25,23,24,26,27,28,29/F:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4d8;d7s8;d5;;s7;s11;;s15;s15;s16;s13;s17;s14;s18;d6s11;s8d12;s19s20;s9;s12;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;s25;s26;s27;/rC:-9.5274,9.5086,0;-9.5332,10.5086,0;0,1.0058,0;;-8.6613,9.0086,0;-8.6642,11.0138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;-7.7923,9.5138,0;3.2858,.5023,0;.868,2.5138,0;-6.9262,9.0138,0;-1.7301,6.0138,0;-2.5961,6.5138,0;-.864,5.5138,0;-3.4621,7.0138,0;.868,3.5138,0;.002,5.0138,0;-6.0602,8.5138,0;-4.3282,7.5138,0;-7.7893,10.5189,0;2.6938,-.3125,0;.868,4.5138,0;.8675,-1.4978,0;4.2858,.5024,0;-5.1942,8.0138,0;2.6938,1.3169,0;-9.9596,9.2573,0;-9.9673,10.7567,0;-.4337,1.2545,0;-.4327,-.2506,0;-8.6605,8.5086,0;-8.6671,11.5138,0;.368,2.5138,0;1.368,2.5138,0;-6.6762,9.4468,0;-7.1762,8.5808,0;-1.4801,6.4468,0;-1.9801,5.5808,0;-2.8461,6.0808,0;-2.3461,6.9468,0;-.614,5.9468,0;-1.114,5.0808,0;-3.7121,6.5808,0;-3.2121,7.4468,0;.368,3.5138,0;1.368,3.5138,0;.252,5.4468,0;-.248,4.5808,0;-5.8102,8.9468,0;-6.3102,8.0808,0;-4.5782,7.0808,0;-4.0782,7.9468,0;1.301,4.7638,0;1.3004,-1.748,0;4.5358,.9354,0;

Duplicates CHEMBL111049_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111049_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111049_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111049_p0_t0.sdf

Formula	C₂₂H₂₉N₃O₃S
MW	415.55
InChIKey	POBPMWBNZWDPQH-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	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.02
logP	4.4452
PSA	115.74
MR	118.064
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.47854
PM7_Total_Energy_ev	-4713.77252
PM7_Electronic_Energy_ev	-35758.41577
PM7_Dipole_Debye	5.41152
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.763
PM7_LUMO_Energy_ev	-1.302
PM7_COSMO_Area_square_ang	472.67
PM7_COSMO_Volue_cubic_ang	514.21
PM7_Electron_Affinity_ev	1.302
PM7_Ionization_Energy_ev	8.763
PM7_Energy_Gap_ev	7.461
PM7_Global_Hardness_ev	3.7305
PM7_Global_Softness_ev	0.2680605816914623
PM7_Chemical_Potential_ev	-5.0325
PM7_Electronigativity_ev	5.0325
PM7_Back_Donation_Energy_ev	-0.932625
PM7_Electrophilicity_ev	3.3944586851628467
OPENEYE_Name	7-[2-[6-[2-(2-pyridyl)ethoxy]hexylamino]ethyl]-1,3-benzothiazole-2,4-diol
SMILES	c1ccnc(c1)CCOCCCCCCNCCc2ccc(c3c2sc(n3)O)O
Canonical_SMILES	Oc1sc2c(n1)c(O)ccc2CCNCCCCCCOCCc1ccccn1
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)/f/h27H
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)
AuxInfo	1/1/N:15,16,1,17,2,18,5,3,4,13,14,20,6,19,22,21,7,11,9,8,10,12,25,23,24,26,27,28,29/F:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4d8;d7s8;d5;;s7;s11;;s15;s15;s16;s13;s17;s14;s18;d6s11;s8d12;s19s20;s9;s12;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;s25;s26;s27;/rC:-9.5274,9.5086,0;-9.5332,10.5086,0;0,1.0058,0;;-8.6613,9.0086,0;-8.6642,11.0138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;-7.7923,9.5138,0;3.2858,.5023,0;.868,2.5138,0;-6.9262,9.0138,0;-1.7301,6.0138,0;-2.5961,6.5138,0;-.864,5.5138,0;-3.4621,7.0138,0;.868,3.5138,0;.002,5.0138,0;-6.0602,8.5138,0;-4.3282,7.5138,0;-7.7893,10.5189,0;2.6938,-.3125,0;.868,4.5138,0;.8675,-1.4978,0;4.2858,.5024,0;-5.1942,8.0138,0;2.6938,1.3169,0;-9.9596,9.2573,0;-9.9673,10.7567,0;-.4337,1.2545,0;-.4327,-.2506,0;-8.6605,8.5086,0;-8.6671,11.5138,0;.368,2.5138,0;1.368,2.5138,0;-6.6762,9.4468,0;-7.1762,8.5808,0;-1.4801,6.4468,0;-1.9801,5.5808,0;-2.8461,6.0808,0;-2.3461,6.9468,0;-.614,5.9468,0;-1.114,5.0808,0;-3.7121,6.5808,0;-3.2121,7.4468,0;.368,3.5138,0;1.368,3.5138,0;.252,5.4468,0;-.248,4.5808,0;-5.8102,8.9468,0;-6.3102,8.0808,0;-4.5782,7.0808,0;-4.0782,7.9468,0;1.301,4.7638,0;1.3004,-1.748,0;4.5358,.9354,0;
Duplicates	CHEMBL111049_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111049_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111049_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111049_p0_t0.sdf