CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107924_p0_t1 (8482)

Formula C₂₂H₂₉N₂O₄S₃

MW 481.66

InChIKey ZZFHFRRXMNLMHJ-NWQYWPKMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 14

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 3.2627

PSA 165.76

MR 132.992

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.18098

PM7_Total_Energy_ev -5171.94431

PM7_Electronic_Energy_ev -48846.84303

PM7_Dipole_Debye 15.99317

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.92

PM7_LUMO_Energy_ev -3.383

PM7_COSMO_Area_square_ang 422.82

PM7_COSMO_Volue_cubic_ang 574.66

PM7_Electron_Affinity_ev 3.383

PM7_Ionization_Energy_ev 10.92

PM7_Energy_Gap_ev 7.537

PM7_Global_Hardness_ev 3.7685

PM7_Global_Softness_ev 0.265357569324665

PM7_Chemical_Potential_ev -7.1515

PM7_Electronigativity_ev 7.1515

PM7_Back_Donation_Energy_ev -0.942125

PM7_Electrophilicity_ev 6.785717427358366

OPENEYE_Name 2-(4-hydroxy-2-oxo-3~{H}-1,3-benzothiazol-7-yl)ethyl-[3-[2-(2-phenylethylsulfanyl)ethylsulfonyl]propyl]ammonium

SMILES c1ccc(cc1)CCSCCS(=O)(=O)CCC[NH2+]CCc2ccc(c3c2sc(=O)[nH]3)O

Canonical_SMILES O=c1[nH]c2c(s1)c(ccc2O)CC[NH2+]CCCS(=O)(=O)CCSCCc1ccccc1

InChI 1/C22H28N2O4S3/c25-19-8-7-18(21-20(19)24-22(26)30-21)9-12-23-11-4-15-31(27,28)16-14-29-13-10-17-5-2-1-3-6-17/h1-3,5-8,23,25H,4,9-16H2,(H,24,26)/p+1/fC22H29N2O4S3/h23-24H/q+1

InChI_3D 1S/C22H28N2O4S3/c25-19-8-7-18(21-20(19)24-22(26)30-21)9-12-23-11-4-15-31(27,28)16-14-29-13-10-17-5-2-1-3-6-17/h1-3,5-8,23,25H,4,9-16H2,(H,24,26)/p+1

AuxInfo 1/1/N:1,2,3,16,4,5,6,7,15,14,18,17,19,20,21,22,8,9,11,10,12,13,24,23,28,25,26,27,30,29,31/E:(2,3)(5,6)(27,28)/F:m/E:m/CRV:31.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCNN+OOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;s8;s9;;s15;s16;s14;;s16;s20;s10s13;s17s18;d13;;;s11;s12s13;s19s20;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;s23;s24;s24;s28;/rC:.868,16.5242,0;1.7355,16.0267,0;.0005,16.0267,0;1.7355,15.0215,0;.0005,15.0215,0;0,1.0058,0;;.868,14.5138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;.868,13.5138,0;.868,2.5138,0;.868,6.5138,0;.868,3.5138,0;.868,5.5138,0;.868,12.5138,0;.868,10.5138,0;.868,7.5138,0;.868,9.5138,0;2.6938,-.3125,0;.868,4.5138,0;4.2858,.5024,0;-.132,8.5138,0;1.868,8.5138,0;.8675,-1.4978,0;2.6938,1.3169,0;.868,11.5138,0;.868,8.5138,0;.868,17.0242,0;2.1682,16.2773,0;-.4321,16.2773,0;2.1693,14.7728,0;-.4332,14.7728,0;-.4337,1.2545,0;-.4327,-.2506,0;1.368,13.5138,0;.368,13.5138,0;.368,2.5138,0;1.368,2.5138,0;.368,6.5138,0;1.368,6.5138,0;.368,3.5138,0;1.368,3.5138,0;1.368,5.5138,0;.368,5.5138,0;1.368,12.5138,0;.368,12.5138,0;.368,10.5138,0;1.368,10.5138,0;.368,7.5138,0;1.368,7.5138,0;1.368,9.5138,0;.368,9.5138,0;2.8483,-.788,0;.368,4.5138,0;1.368,4.5138,0;1.3004,-1.748,0;

Duplicates CHEMBL107924_p0_t1;CHEMBL107924_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107924_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107924_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107924_p0_t1.sdf

Formula	C₂₂H₂₉N₂O₄S₃
MW	481.66
InChIKey	ZZFHFRRXMNLMHJ-NWQYWPKMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	14
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	3.2627
PSA	165.76
MR	132.992
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.18098
PM7_Total_Energy_ev	-5171.94431
PM7_Electronic_Energy_ev	-48846.84303
PM7_Dipole_Debye	15.99317
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.92
PM7_LUMO_Energy_ev	-3.383
PM7_COSMO_Area_square_ang	422.82
PM7_COSMO_Volue_cubic_ang	574.66
PM7_Electron_Affinity_ev	3.383
PM7_Ionization_Energy_ev	10.92
PM7_Energy_Gap_ev	7.537
PM7_Global_Hardness_ev	3.7685
PM7_Global_Softness_ev	0.265357569324665
PM7_Chemical_Potential_ev	-7.1515
PM7_Electronigativity_ev	7.1515
PM7_Back_Donation_Energy_ev	-0.942125
PM7_Electrophilicity_ev	6.785717427358366
OPENEYE_Name	2-(4-hydroxy-2-oxo-3~{H}-1,3-benzothiazol-7-yl)ethyl-[3-[2-(2-phenylethylsulfanyl)ethylsulfonyl]propyl]ammonium
SMILES	c1ccc(cc1)CCSCCS(=O)(=O)CCC[NH2+]CCc2ccc(c3c2sc(=O)[nH]3)O
Canonical_SMILES	O=c1[nH]c2c(s1)c(ccc2O)CC[NH2+]CCCS(=O)(=O)CCSCCc1ccccc1
InChI	1/C22H28N2O4S3/c25-19-8-7-18(21-20(19)24-22(26)30-21)9-12-23-11-4-15-31(27,28)16-14-29-13-10-17-5-2-1-3-6-17/h1-3,5-8,23,25H,4,9-16H2,(H,24,26)/p+1/fC22H29N2O4S3/h23-24H/q+1
InChI_3D	1S/C22H28N2O4S3/c25-19-8-7-18(21-20(19)24-22(26)30-21)9-12-23-11-4-15-31(27,28)16-14-29-13-10-17-5-2-1-3-6-17/h1-3,5-8,23,25H,4,9-16H2,(H,24,26)/p+1
AuxInfo	1/1/N:1,2,3,16,4,5,6,7,15,14,18,17,19,20,21,22,8,9,11,10,12,13,24,23,28,25,26,27,30,29,31/E:(2,3)(5,6)(27,28)/F:m/E:m/CRV:31.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCNN+OOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;s8;s9;;s15;s16;s14;;s16;s20;s10s13;s17s18;d13;;;s11;s12s13;s19s20;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;s23;s24;s24;s28;/rC:.868,16.5242,0;1.7355,16.0267,0;.0005,16.0267,0;1.7355,15.0215,0;.0005,15.0215,0;0,1.0058,0;;.868,14.5138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;.868,13.5138,0;.868,2.5138,0;.868,6.5138,0;.868,3.5138,0;.868,5.5138,0;.868,12.5138,0;.868,10.5138,0;.868,7.5138,0;.868,9.5138,0;2.6938,-.3125,0;.868,4.5138,0;4.2858,.5024,0;-.132,8.5138,0;1.868,8.5138,0;.8675,-1.4978,0;2.6938,1.3169,0;.868,11.5138,0;.868,8.5138,0;.868,17.0242,0;2.1682,16.2773,0;-.4321,16.2773,0;2.1693,14.7728,0;-.4332,14.7728,0;-.4337,1.2545,0;-.4327,-.2506,0;1.368,13.5138,0;.368,13.5138,0;.368,2.5138,0;1.368,2.5138,0;.368,6.5138,0;1.368,6.5138,0;.368,3.5138,0;1.368,3.5138,0;1.368,5.5138,0;.368,5.5138,0;1.368,12.5138,0;.368,12.5138,0;.368,10.5138,0;1.368,10.5138,0;.368,7.5138,0;1.368,7.5138,0;1.368,9.5138,0;.368,9.5138,0;2.8483,-.788,0;.368,4.5138,0;1.368,4.5138,0;1.3004,-1.748,0;
Duplicates	CHEMBL107924_p0_t1;CHEMBL107924_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107924_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107924_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107924_p0_t1.sdf