CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111350_p0_t0 (12352)

Formula C₂₂H₂₉N₃O₄S₃

MW 495.67

InChIKey XBQSEEQOGGDRKW-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 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.36

logP 4.9876

PSA 173.47

MR 133.733

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.81009

PM7_Total_Energy_ev -5362.51443

PM7_Electronic_Energy_ev -51358.46755

PM7_Dipole_Debye 5.32583

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.734

PM7_LUMO_Energy_ev -1.262

PM7_COSMO_Area_square_ang 416.34

PM7_COSMO_Volue_cubic_ang 592.72

PM7_Electron_Affinity_ev 1.262

PM7_Ionization_Energy_ev 8.734

PM7_Energy_Gap_ev 7.472

PM7_Global_Hardness_ev 3.736

PM7_Global_Softness_ev 0.2676659528907923

PM7_Chemical_Potential_ev -4.998

PM7_Electronigativity_ev 4.998

PM7_Back_Donation_Energy_ev -0.934

PM7_Electrophilicity_ev 3.3431482869379017

OPENEYE_Name 3-[2-(2,4-dihydroxy-1,3-benzothiazol-7-yl)ethylamino]-~{N}-[2-(2-phenylethylsulfanyl)ethyl]propane-1-sulfonamide

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

Canonical_SMILES Oc1sc2c(n1)c(O)ccc2CCNCCCS(=O)(=O)NCCSCCc1ccccc1

InChI 1/C22H29N3O4S3/c26-19-8-7-18(21-20(19)25-22(27)31-21)9-12-23-11-4-16-32(28,29)24-13-15-30-14-10-17-5-2-1-3-6-17/h1-3,5-8,23-24,26H,4,9-16H2,(H,25,27)/f/h27H

InChI_3D 1S/C22H29N3O4S3/c26-19-8-7-18(21-20(19)25-22(27)31-21)9-12-23-11-4-16-32(28,29)24-13-15-30-14-10-17-5-2-1-3-6-17/h1-3,5-8,23-24,26H,4,9-16H2,(H,25,27)

AuxInfo 1/1/N:1,2,3,16,4,5,6,7,15,14,18,17,19,20,21,22,8,9,11,10,12,13,24,25,23,28,29,26,27,31,30,32/E:(2,3)(5,6)(28,29)/F:m/E:m/CRV:32.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;s8;s9;;s15;s16;;s14;s19;s16;s10d13;s17s18;s19;;;s11;s13;s12s13;s20s21;s22s25d26d27;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:-3.4621,15.0242,0;-2.5946,14.5267,0;-4.3296,14.5267,0;-2.5946,13.5215,0;-4.3296,13.5215,0;0,1.0058,0;;-3.4621,13.0138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;-3.4621,12.0138,0;.868,2.5138,0;-.864,5.5138,0;.868,3.5138,0;.002,5.0138,0;-3.4621,8.0138,0;-3.4621,11.0138,0;-3.4621,9.0138,0;-1.7301,6.0138,0;2.6938,-.3125,0;.868,4.5138,0;-3.4621,7.0138,0;-3.0961,5.6478,0;-2.0961,7.3798,0;.8675,-1.4978,0;4.2858,.5024,0;2.6938,1.3169,0;-3.4621,10.0138,0;-2.5961,6.5138,0;-3.4621,15.5242,0;-2.162,14.7773,0;-4.7623,14.7773,0;-2.1609,13.2728,0;-4.7634,13.2728,0;-.4337,1.2545,0;-.4327,-.2506,0;-2.9621,12.0138,0;-3.9621,12.0138,0;.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;-2.9621,8.0138,0;-3.9621,8.0138,0;-2.9621,11.0138,0;-3.9621,11.0138,0;-3.9621,9.0138,0;-2.9621,9.0138,0;-1.9801,5.5808,0;-1.4801,6.4468,0;1.301,4.7638,0;-3.8951,6.7638,0;1.3004,-1.748,0;4.5358,.9354,0;

Duplicates CHEMBL111350_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111350_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111350_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111350_p0_t0.sdf

Formula	C₂₂H₂₉N₃O₄S₃
MW	495.67
InChIKey	XBQSEEQOGGDRKW-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	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.36
logP	4.9876
PSA	173.47
MR	133.733
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.81009
PM7_Total_Energy_ev	-5362.51443
PM7_Electronic_Energy_ev	-51358.46755
PM7_Dipole_Debye	5.32583
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.734
PM7_LUMO_Energy_ev	-1.262
PM7_COSMO_Area_square_ang	416.34
PM7_COSMO_Volue_cubic_ang	592.72
PM7_Electron_Affinity_ev	1.262
PM7_Ionization_Energy_ev	8.734
PM7_Energy_Gap_ev	7.472
PM7_Global_Hardness_ev	3.736
PM7_Global_Softness_ev	0.2676659528907923
PM7_Chemical_Potential_ev	-4.998
PM7_Electronigativity_ev	4.998
PM7_Back_Donation_Energy_ev	-0.934
PM7_Electrophilicity_ev	3.3431482869379017
OPENEYE_Name	3-[2-(2,4-dihydroxy-1,3-benzothiazol-7-yl)ethylamino]-~{N}-[2-(2-phenylethylsulfanyl)ethyl]propane-1-sulfonamide
SMILES	c1ccc(cc1)CCSCCNS(=O)(=O)CCCNCCc2ccc(c3c2sc(n3)O)O
Canonical_SMILES	Oc1sc2c(n1)c(O)ccc2CCNCCCS(=O)(=O)NCCSCCc1ccccc1
InChI	1/C22H29N3O4S3/c26-19-8-7-18(21-20(19)25-22(27)31-21)9-12-23-11-4-16-32(28,29)24-13-15-30-14-10-17-5-2-1-3-6-17/h1-3,5-8,23-24,26H,4,9-16H2,(H,25,27)/f/h27H
InChI_3D	1S/C22H29N3O4S3/c26-19-8-7-18(21-20(19)25-22(27)31-21)9-12-23-11-4-16-32(28,29)24-13-15-30-14-10-17-5-2-1-3-6-17/h1-3,5-8,23-24,26H,4,9-16H2,(H,25,27)
AuxInfo	1/1/N:1,2,3,16,4,5,6,7,15,14,18,17,19,20,21,22,8,9,11,10,12,13,24,25,23,28,29,26,27,31,30,32/E:(2,3)(5,6)(28,29)/F:m/E:m/CRV:32.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;s8;s9;;s15;s16;;s14;s19;s16;s10d13;s17s18;s19;;;s11;s13;s12s13;s20s21;s22s25d26d27;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:-3.4621,15.0242,0;-2.5946,14.5267,0;-4.3296,14.5267,0;-2.5946,13.5215,0;-4.3296,13.5215,0;0,1.0058,0;;-3.4621,13.0138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;-3.4621,12.0138,0;.868,2.5138,0;-.864,5.5138,0;.868,3.5138,0;.002,5.0138,0;-3.4621,8.0138,0;-3.4621,11.0138,0;-3.4621,9.0138,0;-1.7301,6.0138,0;2.6938,-.3125,0;.868,4.5138,0;-3.4621,7.0138,0;-3.0961,5.6478,0;-2.0961,7.3798,0;.8675,-1.4978,0;4.2858,.5024,0;2.6938,1.3169,0;-3.4621,10.0138,0;-2.5961,6.5138,0;-3.4621,15.5242,0;-2.162,14.7773,0;-4.7623,14.7773,0;-2.1609,13.2728,0;-4.7634,13.2728,0;-.4337,1.2545,0;-.4327,-.2506,0;-2.9621,12.0138,0;-3.9621,12.0138,0;.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;-2.9621,8.0138,0;-3.9621,8.0138,0;-2.9621,11.0138,0;-3.9621,11.0138,0;-3.9621,9.0138,0;-2.9621,9.0138,0;-1.9801,5.5808,0;-1.4801,6.4468,0;1.301,4.7638,0;-3.8951,6.7638,0;1.3004,-1.748,0;4.5358,.9354,0;
Duplicates	CHEMBL111350_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111350_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111350_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111350_p0_t0.sdf