CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108340_p0_t0 (8900)

Formula C₂₂H₂₉N₃O₅S₂

MW 479.61

InChIKey VIGHRUPQEVSUSD-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 15

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.01

logP 4.5389

PSA 171.39

MR 128.83

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.43582

PM7_Total_Energy_ev -5480.84147

PM7_Electronic_Energy_ev -44184.51385

PM7_Dipole_Debye 6.49601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.09

PM7_LUMO_Energy_ev -1.342

PM7_COSMO_Area_square_ang 492.05

PM7_COSMO_Volue_cubic_ang 560.88

PM7_Electron_Affinity_ev 1.342

PM7_Ionization_Energy_ev 8.09

PM7_Energy_Gap_ev 6.748

PM7_Global_Hardness_ev 3.374

PM7_Global_Softness_ev 0.2963841138114997

PM7_Chemical_Potential_ev -4.716

PM7_Electronigativity_ev 4.716

PM7_Back_Donation_Energy_ev -0.8435

PM7_Electrophilicity_ev 3.295888559573207

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

SMILES c1ccc(c(c1)CCOCCS(=O)(=O)CCCNCCc2ccc(c3c2sc(n3)O)O)N

Canonical_SMILES Oc1sc2c(n1)c(O)ccc2CCNCCCS(=O)(=O)CCOCCc1ccccc1N

InChI 1/C22H29N3O5S2/c23-18-5-2-1-4-16(18)9-12-30-13-15-32(28,29)14-3-10-24-11-8-17-6-7-19(26)20-21(17)31-22(27)25-20/h1-2,4-7,24,26H,3,8-15,23H2,(H,25,27)/f/h27H

InChI_3D 1S/C22H29N3O5S2/c23-18-5-2-1-4-16(18)9-12-30-13-15-32(28,29)14-3-10-24-11-8-17-6-7-19(26)20-21(17)31-22(27)25-20/h1-2,4-7,24,26H,3,8-15,23H2,(H,25,27)

AuxInfo 1/1/N:1,2,16,3,5,4,6,15,14,18,17,19,20,21,22,7,8,10,11,9,12,13,24,25,23,28,29,26,27,30,31,32/E:(28,29)/F:m/E:m/CRV:32.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d3;s4;;d5s7;s6d9;d8s9;;s7;s8;;s15;s16;s14;;s16;s20;s9d13;s10;s17s18;;;s11;s13;s19s20;s12s13;s21s22d26d27;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s25;s28;s29;/rC:-9.5274,9.5086,0;-9.5332,10.5086,0;-8.6613,9.0086,0;0,1.0058,0;-8.6642,11.0138,0;;-7.7923,9.5138,0;.868,1.5138,0;1.736,-.0012,0;-7.7893,10.5189,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;-6.9262,9.0138,0;.868,2.5138,0;-.864,5.5138,0;.868,3.5138,0;.002,5.0138,0;-6.0602,8.5138,0;-4.3282,7.5138,0;-1.7301,6.0138,0;-3.4621,7.0138,0;2.6938,-.3125,0;-6.9247,11.0215,0;.868,4.5138,0;-3.0961,5.6478,0;-2.0961,7.3798,0;.8675,-1.4978,0;4.2858,.5024,0;-5.1942,8.0138,0;2.6938,1.3169,0;-2.5961,6.5138,0;-9.9596,9.2573,0;-9.9673,10.7567,0;-8.6605,8.5086,0;-.4337,1.2545,0;-8.6671,11.5138,0;-.4327,-.2506,0;-6.6762,9.4468,0;-7.1762,8.5808,0;.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;-5.8102,8.9468,0;-6.3102,8.0808,0;-4.5782,7.0808,0;-4.0782,7.9468,0;-1.9801,5.5808,0;-1.4801,6.4468,0;-3.2121,7.4468,0;-3.7121,6.5808,0;-6.9262,11.5215,0;-6.491,10.7728,0;1.301,4.7638,0;1.3004,-1.748,0;4.5358,.9354,0;

Duplicates CHEMBL108340_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108340_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108340_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108340_p0_t0.sdf

Formula	C₂₂H₂₉N₃O₅S₂
MW	479.61
InChIKey	VIGHRUPQEVSUSD-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	15
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.01
logP	4.5389
PSA	171.39
MR	128.83
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.43582
PM7_Total_Energy_ev	-5480.84147
PM7_Electronic_Energy_ev	-44184.51385
PM7_Dipole_Debye	6.49601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.09
PM7_LUMO_Energy_ev	-1.342
PM7_COSMO_Area_square_ang	492.05
PM7_COSMO_Volue_cubic_ang	560.88
PM7_Electron_Affinity_ev	1.342
PM7_Ionization_Energy_ev	8.09
PM7_Energy_Gap_ev	6.748
PM7_Global_Hardness_ev	3.374
PM7_Global_Softness_ev	0.2963841138114997
PM7_Chemical_Potential_ev	-4.716
PM7_Electronigativity_ev	4.716
PM7_Back_Donation_Energy_ev	-0.8435
PM7_Electrophilicity_ev	3.295888559573207
OPENEYE_Name	7-[2-[3-[2-[2-(2-aminophenyl)ethoxy]ethylsulfonyl]propylamino]ethyl]-1,3-benzothiazole-2,4-diol
SMILES	c1ccc(c(c1)CCOCCS(=O)(=O)CCCNCCc2ccc(c3c2sc(n3)O)O)N
Canonical_SMILES	Oc1sc2c(n1)c(O)ccc2CCNCCCS(=O)(=O)CCOCCc1ccccc1N
InChI	1/C22H29N3O5S2/c23-18-5-2-1-4-16(18)9-12-30-13-15-32(28,29)14-3-10-24-11-8-17-6-7-19(26)20-21(17)31-22(27)25-20/h1-2,4-7,24,26H,3,8-15,23H2,(H,25,27)/f/h27H
InChI_3D	1S/C22H29N3O5S2/c23-18-5-2-1-4-16(18)9-12-30-13-15-32(28,29)14-3-10-24-11-8-17-6-7-19(26)20-21(17)31-22(27)25-20/h1-2,4-7,24,26H,3,8-15,23H2,(H,25,27)
AuxInfo	1/1/N:1,2,16,3,5,4,6,15,14,18,17,19,20,21,22,7,8,10,11,9,12,13,24,25,23,28,29,26,27,30,31,32/E:(28,29)/F:m/E:m/CRV:32.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d3;s4;;d5s7;s6d9;d8s9;;s7;s8;;s15;s16;s14;;s16;s20;s9d13;s10;s17s18;;;s11;s13;s19s20;s12s13;s21s22d26d27;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s25;s28;s29;/rC:-9.5274,9.5086,0;-9.5332,10.5086,0;-8.6613,9.0086,0;0,1.0058,0;-8.6642,11.0138,0;;-7.7923,9.5138,0;.868,1.5138,0;1.736,-.0012,0;-7.7893,10.5189,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;-6.9262,9.0138,0;.868,2.5138,0;-.864,5.5138,0;.868,3.5138,0;.002,5.0138,0;-6.0602,8.5138,0;-4.3282,7.5138,0;-1.7301,6.0138,0;-3.4621,7.0138,0;2.6938,-.3125,0;-6.9247,11.0215,0;.868,4.5138,0;-3.0961,5.6478,0;-2.0961,7.3798,0;.8675,-1.4978,0;4.2858,.5024,0;-5.1942,8.0138,0;2.6938,1.3169,0;-2.5961,6.5138,0;-9.9596,9.2573,0;-9.9673,10.7567,0;-8.6605,8.5086,0;-.4337,1.2545,0;-8.6671,11.5138,0;-.4327,-.2506,0;-6.6762,9.4468,0;-7.1762,8.5808,0;.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;-5.8102,8.9468,0;-6.3102,8.0808,0;-4.5782,7.0808,0;-4.0782,7.9468,0;-1.9801,5.5808,0;-1.4801,6.4468,0;-3.2121,7.4468,0;-3.7121,6.5808,0;-6.9262,11.5215,0;-6.491,10.7728,0;1.301,4.7638,0;1.3004,-1.748,0;4.5358,.9354,0;
Duplicates	CHEMBL108340_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108340_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108340_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108340_p0_t0.sdf