CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107924_p0_t0 (8481)

Formula C₂₂H₂₈N₂O₄S₃

MW 480.65

InChIKey ZZFHFRRXMNLMHJ-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 15

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 5.0921

PSA 161.44

MR 130.932

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.2456

PM7_Total_Energy_ev -5163.09189

PM7_Electronic_Energy_ev -50001.59214

PM7_Dipole_Debye 8.31745

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.535

PM7_LUMO_Energy_ev -0.844

PM7_COSMO_Area_square_ang 387.45

PM7_COSMO_Volue_cubic_ang 567.31

PM7_Electron_Affinity_ev 0.844

PM7_Ionization_Energy_ev 8.535

PM7_Energy_Gap_ev 7.691

PM7_Global_Hardness_ev 3.8455

PM7_Global_Softness_ev 0.26004420751527757

PM7_Chemical_Potential_ev -4.6895

PM7_Electronigativity_ev 4.6895

PM7_Back_Donation_Energy_ev -0.961375

PM7_Electrophilicity_ev 2.8593694253023014

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

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

Canonical_SMILES Oc1sc2c(n1)c(O)ccc2CCNCCCS(=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)/f/h26H

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)

AuxInfo 1/1/N:1,2,3,16,4,5,6,7,15,14,18,17,19,20,21,22,8,9,11,10,12,13,24,23,27,28,25,26,30,29,31/E:(2,3)(5,6)(27,28)/F:m/E:m/CRV:31.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCNNOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;s8;s9;;s15;s16;s14;;s16;s20;s10d13;s17s18;;;s11;s13;s12s13;s19s20;s21s22d25d26;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;s27;s28;/rC:-9.5333,10.519,0;-8.6687,11.0215,0;-9.5362,9.519,0;-7.7982,10.5189,0;-8.6657,9.0164,0;0,1.0058,0;;-7.7923,9.5138,0;.868,1.5138,0;1.736,-.0012,0;.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;.868,4.5138,0;-3.0961,5.6478,0;-2.0961,7.3798,0;.8675,-1.4978,0;4.2858,.5024,0;2.6938,1.3169,0;-5.1942,8.0138,0;-2.5961,6.5138,0;-9.9663,10.769,0;-8.6694,11.5215,0;-9.9696,9.2696,0;-7.3659,10.7702,0;-8.6672,8.5164,0;-.4337,1.2545,0;-.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;1.301,4.7638,0;1.3004,-1.748,0;4.5358,.9354,0;

Duplicates CHEMBL107924_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107924_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107924_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107924_p0_t0.sdf

Formula	C₂₂H₂₈N₂O₄S₃
MW	480.65
InChIKey	ZZFHFRRXMNLMHJ-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	15
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	5.0921
PSA	161.44
MR	130.932
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.2456
PM7_Total_Energy_ev	-5163.09189
PM7_Electronic_Energy_ev	-50001.59214
PM7_Dipole_Debye	8.31745
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.535
PM7_LUMO_Energy_ev	-0.844
PM7_COSMO_Area_square_ang	387.45
PM7_COSMO_Volue_cubic_ang	567.31
PM7_Electron_Affinity_ev	0.844
PM7_Ionization_Energy_ev	8.535
PM7_Energy_Gap_ev	7.691
PM7_Global_Hardness_ev	3.8455
PM7_Global_Softness_ev	0.26004420751527757
PM7_Chemical_Potential_ev	-4.6895
PM7_Electronigativity_ev	4.6895
PM7_Back_Donation_Energy_ev	-0.961375
PM7_Electrophilicity_ev	2.8593694253023014
OPENEYE_Name	7-[2-[3-[2-(2-phenylethylsulfanyl)ethylsulfonyl]propylamino]ethyl]-1,3-benzothiazole-2,4-diol
SMILES	c1ccc(cc1)CCSCCS(=O)(=O)CCCNCCc2ccc(c3c2sc(n3)O)O
Canonical_SMILES	Oc1sc2c(n1)c(O)ccc2CCNCCCS(=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)/f/h26H
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)
AuxInfo	1/1/N:1,2,3,16,4,5,6,7,15,14,18,17,19,20,21,22,8,9,11,10,12,13,24,23,27,28,25,26,30,29,31/E:(2,3)(5,6)(27,28)/F:m/E:m/CRV:31.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCNNOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;s8;s9;;s15;s16;s14;;s16;s20;s10d13;s17s18;;;s11;s13;s12s13;s19s20;s21s22d25d26;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;s27;s28;/rC:-9.5333,10.519,0;-8.6687,11.0215,0;-9.5362,9.519,0;-7.7982,10.5189,0;-8.6657,9.0164,0;0,1.0058,0;;-7.7923,9.5138,0;.868,1.5138,0;1.736,-.0012,0;.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;.868,4.5138,0;-3.0961,5.6478,0;-2.0961,7.3798,0;.8675,-1.4978,0;4.2858,.5024,0;2.6938,1.3169,0;-5.1942,8.0138,0;-2.5961,6.5138,0;-9.9663,10.769,0;-8.6694,11.5215,0;-9.9696,9.2696,0;-7.3659,10.7702,0;-8.6672,8.5164,0;-.4337,1.2545,0;-.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;1.301,4.7638,0;1.3004,-1.748,0;4.5358,.9354,0;
Duplicates	CHEMBL107924_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107924_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107924_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107924_p0_t0.sdf