CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109469_p7_t0 (10168)

Formula C₂₃H₃₁N₂O₃S

MW 415.57

InChIKey BBGPMEIVZUGQMU-KDOPMYPCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 15

Unbranched_Chain 12

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.27

logP 3.6331

PSA 107.43

MR 121.526

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.46151

PM7_Total_Energy_ev -4671.46729

PM7_Electronic_Energy_ev -42092.10456

PM7_Dipole_Debye 20.84488

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.768

PM7_LUMO_Energy_ev -4.26

PM7_COSMO_Area_square_ang 427.59

PM7_COSMO_Volue_cubic_ang 531.2

PM7_Electron_Affinity_ev 4.26

PM7_Ionization_Energy_ev 10.768

PM7_Energy_Gap_ev 6.508

PM7_Global_Hardness_ev 3.254

PM7_Global_Softness_ev 0.3073140749846343

PM7_Chemical_Potential_ev -7.514

PM7_Electronigativity_ev 7.514

PM7_Back_Donation_Energy_ev -0.8135

PM7_Electrophilicity_ev 8.675506453595574

OPENEYE_Name 2-(2,4-dihydroxy-1,3-benzothiazol-7-yl)ethyl-[5-(3-phenylpropoxy)pentyl]ammonium

SMILES c1ccc(cc1)CCCOCCCCC[NH2+]CCc2ccc(c3c2sc(n3)O)O

Canonical_SMILES Oc1sc2c(n1)c(O)ccc2CC[NH2+]CCCCCOCCCc1ccccc1

InChI 1/C23H30N2O3S/c26-20-12-11-19(22-21(20)25-23(27)29-22)13-15-24-14-5-2-6-16-28-17-7-10-18-8-3-1-4-9-18/h1,3-4,8-9,11-12,24,26H,2,5-7,10,13-17H2,(H,25,27)/p+1/fC23H31N2O3S/h24,27H/q+1

InChI_3D 1S/C23H30N2O3S/c26-20-12-11-19(22-21(20)25-23(27)29-22)13-15-24-14-5-2-6-16-28-17-7-10-18-8-3-1-4-9-18/h1,3-4,8-9,11-12,24,26H,2,5-7,10,13-17H2,(H,25,27)/p+1

AuxInfo 1/1/N:1,17,2,3,18,19,16,4,5,14,6,7,15,21,20,23,22,8,9,11,10,12,13,25,24,26,27,28,29/E:(3,4)(8,9)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;s8;s9;s14;;s17;s17;s15;s18;s16;s19;s10d13;s20s21;s11;s13;s22s23;s12s13;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;s23;s25;s26;s27;s25;/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;.868,12.5138,0;.868,7.5138,0;.868,6.5138,0;.868,8.5138,0;.868,3.5138,0;.868,5.5138,0;.868,11.5138,0;.868,9.5138,0;2.6938,-.3125,0;.868,4.5138,0;.8675,-1.4978,0;4.2858,.5024,0;.868,10.5138,0;2.6938,1.3169,0;.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;1.368,12.5138,0;.368,12.5138,0;.368,7.5138,0;1.368,7.5138,0;1.368,6.5138,0;.368,6.5138,0;.368,8.5138,0;1.368,8.5138,0;.368,3.5138,0;1.368,3.5138,0;1.368,5.5138,0;.368,5.5138,0;1.368,11.5138,0;.368,11.5138,0;.368,9.5138,0;1.368,9.5138,0;.368,4.5138,0;1.3004,-1.748,0;4.5358,.9354,0;1.368,4.5138,0;

Duplicates CHEMBL109469_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109469_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109469_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109469_p7_t0.sdf

Formula	C₂₃H₃₁N₂O₃S
MW	415.57
InChIKey	BBGPMEIVZUGQMU-KDOPMYPCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	15
Unbranched_Chain	12
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.27
logP	3.6331
PSA	107.43
MR	121.526
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.46151
PM7_Total_Energy_ev	-4671.46729
PM7_Electronic_Energy_ev	-42092.10456
PM7_Dipole_Debye	20.84488
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.768
PM7_LUMO_Energy_ev	-4.26
PM7_COSMO_Area_square_ang	427.59
PM7_COSMO_Volue_cubic_ang	531.2
PM7_Electron_Affinity_ev	4.26
PM7_Ionization_Energy_ev	10.768
PM7_Energy_Gap_ev	6.508
PM7_Global_Hardness_ev	3.254
PM7_Global_Softness_ev	0.3073140749846343
PM7_Chemical_Potential_ev	-7.514
PM7_Electronigativity_ev	7.514
PM7_Back_Donation_Energy_ev	-0.8135
PM7_Electrophilicity_ev	8.675506453595574
OPENEYE_Name	2-(2,4-dihydroxy-1,3-benzothiazol-7-yl)ethyl-[5-(3-phenylpropoxy)pentyl]ammonium
SMILES	c1ccc(cc1)CCCOCCCCC[NH2+]CCc2ccc(c3c2sc(n3)O)O
Canonical_SMILES	Oc1sc2c(n1)c(O)ccc2CC[NH2+]CCCCCOCCCc1ccccc1
InChI	1/C23H30N2O3S/c26-20-12-11-19(22-21(20)25-23(27)29-22)13-15-24-14-5-2-6-16-28-17-7-10-18-8-3-1-4-9-18/h1,3-4,8-9,11-12,24,26H,2,5-7,10,13-17H2,(H,25,27)/p+1/fC23H31N2O3S/h24,27H/q+1
InChI_3D	1S/C23H30N2O3S/c26-20-12-11-19(22-21(20)25-23(27)29-22)13-15-24-14-5-2-6-16-28-17-7-10-18-8-3-1-4-9-18/h1,3-4,8-9,11-12,24,26H,2,5-7,10,13-17H2,(H,25,27)/p+1
AuxInfo	1/1/N:1,17,2,3,18,19,16,4,5,14,6,7,15,21,20,23,22,8,9,11,10,12,13,25,24,26,27,28,29/E:(3,4)(8,9)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;s8;s9;s14;;s17;s17;s15;s18;s16;s19;s10d13;s20s21;s11;s13;s22s23;s12s13;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;s23;s25;s26;s27;s25;/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;.868,12.5138,0;.868,7.5138,0;.868,6.5138,0;.868,8.5138,0;.868,3.5138,0;.868,5.5138,0;.868,11.5138,0;.868,9.5138,0;2.6938,-.3125,0;.868,4.5138,0;.8675,-1.4978,0;4.2858,.5024,0;.868,10.5138,0;2.6938,1.3169,0;.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;1.368,12.5138,0;.368,12.5138,0;.368,7.5138,0;1.368,7.5138,0;1.368,6.5138,0;.368,6.5138,0;.368,8.5138,0;1.368,8.5138,0;.368,3.5138,0;1.368,3.5138,0;1.368,5.5138,0;.368,5.5138,0;1.368,11.5138,0;.368,11.5138,0;.368,9.5138,0;1.368,9.5138,0;.368,4.5138,0;1.3004,-1.748,0;4.5358,.9354,0;1.368,4.5138,0;
Duplicates	CHEMBL109469_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109469_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109469_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109469_p7_t0.sdf