CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110161_p0_t0 (10966)

Formula C₂₄H₃₃N₃O₃S₂

MW 475.66

InChIKey WVEVYONTFWPTNL-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 15

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 5.4126

PSA 154.17

MR 136.811

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.93033

PM7_Total_Energy_ev -5190.32622

PM7_Electronic_Energy_ev -50895.98915

PM7_Dipole_Debye 4.26752

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.951

PM7_LUMO_Energy_ev -1.123

PM7_COSMO_Area_square_ang 434.65

PM7_COSMO_Volue_cubic_ang 600.5

PM7_Electron_Affinity_ev 1.123

PM7_Ionization_Energy_ev 7.951

PM7_Energy_Gap_ev 6.828

PM7_Global_Hardness_ev 3.414

PM7_Global_Softness_ev 0.29291154071470415

PM7_Chemical_Potential_ev -4.537

PM7_Electronigativity_ev 4.537

PM7_Back_Donation_Energy_ev -0.8535

PM7_Electrophilicity_ev 3.014699619214997

OPENEYE_Name 7-[2-[[3-[2-[2-(2-aminophenyl)ethoxy]ethylsulfanyl]-2,2-dimethyl-propyl]amino]ethyl]-1,3-benzothiazole-2,4-diol

SMILES c1ccc(c(c1)CCOCCSCC(C)(C)CNCCc2ccc(c3c2sc(n3)O)O)N

Canonical_SMILES Oc1sc2c(n1)c(O)ccc2CCNCC(CSCCOCCc1ccccc1N)(C)C

InChI 1/C24H33N3O3S2/c1-24(2,16-31-14-13-30-12-10-17-5-3-4-6-19(17)25)15-26-11-9-18-7-8-20(28)21-22(18)32-23(29)27-21/h3-8,26,28H,9-16,25H2,1-2H3,(H,27,29)/f/h29H

InChI_3D 1S/C24H33N3O3S2/c1-24(2,16-31-14-13-30-12-10-17-5-3-4-6-19(17)25)15-26-11-9-18-7-8-20(28)21-22(18)32-23(29)27-21/h3-8,26,28H,9-16,25H2,1-2H3,(H,27,29)

AuxInfo 1/1/N:14,15,1,2,3,5,4,6,17,16,18,20,21,22,19,23,7,8,10,11,9,12,13,24,26,27,25,28,29,30,32,31/E:(1,2)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d3;s4;;d5s7;s6d9;d8s9;;;;s7;s8;s17;;s16;;s21;;s14s15s19s23;s9d13;s10;s18s19;s11;s13;s20s21;s12s13;s22s23;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s26;s27;s28;s29;/rC:-1.3948,14.1771,0;-2.3948,14.183,0;-.8948,13.311,0;0,1.0058,0;-2.8999,13.3139,0;;-1.3999,12.442,0;.868,1.5138,0;1.736,-.0012,0;-2.4051,12.439,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;3.1001,4.6478,0;3.4661,6.0138,0;-.8999,11.576,0;.868,2.5138,0;.868,3.5138,0;1.734,5.0138,0;-.3999,10.71,0;.6001,8.9779,0;1.1001,8.1119,0;2.1001,6.3798,0;2.6001,5.5138,0;2.6938,-.3125,0;-2.9076,11.5745,0;.868,4.5138,0;.8675,-1.4978,0;4.2858,.5024,0;.1001,9.8439,0;2.6938,1.3169,0;1.6001,7.2459,0;-1.1435,14.6094,0;-2.6429,14.6171,0;-.3948,13.3103,0;-.4337,1.2545,0;-3.3999,13.3169,0;-.4327,-.2506,0;2.667,4.3978,0;3.5331,4.8978,0;3.3501,4.2148,0;3.2161,6.4468,0;3.7161,5.5808,0;3.8991,6.2638,0;-1.333,11.326,0;-.4669,11.826,0;.368,2.5138,0;1.368,2.5138,0;.368,3.5138,0;1.368,3.5138,0;1.484,5.4468,0;1.984,4.5808,0;-.833,10.46,0;.0331,10.96,0;1.0331,9.2279,0;.167,8.7279,0;.667,7.8619,0;1.5331,8.3619,0;2.5331,6.6298,0;1.667,6.1298,0;-3.4076,11.576,0;-2.6589,11.1407,0;.435,4.7638,0;1.3004,-1.748,0;4.5358,.9354,0;

Duplicates CHEMBL110161_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110161_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110161_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110161_p0_t0.sdf

Formula	C₂₄H₃₃N₃O₃S₂
MW	475.66
InChIKey	WVEVYONTFWPTNL-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	15
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	5.4126
PSA	154.17
MR	136.811
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.93033
PM7_Total_Energy_ev	-5190.32622
PM7_Electronic_Energy_ev	-50895.98915
PM7_Dipole_Debye	4.26752
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.951
PM7_LUMO_Energy_ev	-1.123
PM7_COSMO_Area_square_ang	434.65
PM7_COSMO_Volue_cubic_ang	600.5
PM7_Electron_Affinity_ev	1.123
PM7_Ionization_Energy_ev	7.951
PM7_Energy_Gap_ev	6.828
PM7_Global_Hardness_ev	3.414
PM7_Global_Softness_ev	0.29291154071470415
PM7_Chemical_Potential_ev	-4.537
PM7_Electronigativity_ev	4.537
PM7_Back_Donation_Energy_ev	-0.8535
PM7_Electrophilicity_ev	3.014699619214997
OPENEYE_Name	7-[2-[[3-[2-[2-(2-aminophenyl)ethoxy]ethylsulfanyl]-2,2-dimethyl-propyl]amino]ethyl]-1,3-benzothiazole-2,4-diol
SMILES	c1ccc(c(c1)CCOCCSCC(C)(C)CNCCc2ccc(c3c2sc(n3)O)O)N
Canonical_SMILES	Oc1sc2c(n1)c(O)ccc2CCNCC(CSCCOCCc1ccccc1N)(C)C
InChI	1/C24H33N3O3S2/c1-24(2,16-31-14-13-30-12-10-17-5-3-4-6-19(17)25)15-26-11-9-18-7-8-20(28)21-22(18)32-23(29)27-21/h3-8,26,28H,9-16,25H2,1-2H3,(H,27,29)/f/h29H
InChI_3D	1S/C24H33N3O3S2/c1-24(2,16-31-14-13-30-12-10-17-5-3-4-6-19(17)25)15-26-11-9-18-7-8-20(28)21-22(18)32-23(29)27-21/h3-8,26,28H,9-16,25H2,1-2H3,(H,27,29)
AuxInfo	1/1/N:14,15,1,2,3,5,4,6,17,16,18,20,21,22,19,23,7,8,10,11,9,12,13,24,26,27,25,28,29,30,32,31/E:(1,2)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d3;s4;;d5s7;s6d9;d8s9;;;;s7;s8;s17;;s16;;s21;;s14s15s19s23;s9d13;s10;s18s19;s11;s13;s20s21;s12s13;s22s23;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s26;s27;s28;s29;/rC:-1.3948,14.1771,0;-2.3948,14.183,0;-.8948,13.311,0;0,1.0058,0;-2.8999,13.3139,0;;-1.3999,12.442,0;.868,1.5138,0;1.736,-.0012,0;-2.4051,12.439,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;3.1001,4.6478,0;3.4661,6.0138,0;-.8999,11.576,0;.868,2.5138,0;.868,3.5138,0;1.734,5.0138,0;-.3999,10.71,0;.6001,8.9779,0;1.1001,8.1119,0;2.1001,6.3798,0;2.6001,5.5138,0;2.6938,-.3125,0;-2.9076,11.5745,0;.868,4.5138,0;.8675,-1.4978,0;4.2858,.5024,0;.1001,9.8439,0;2.6938,1.3169,0;1.6001,7.2459,0;-1.1435,14.6094,0;-2.6429,14.6171,0;-.3948,13.3103,0;-.4337,1.2545,0;-3.3999,13.3169,0;-.4327,-.2506,0;2.667,4.3978,0;3.5331,4.8978,0;3.3501,4.2148,0;3.2161,6.4468,0;3.7161,5.5808,0;3.8991,6.2638,0;-1.333,11.326,0;-.4669,11.826,0;.368,2.5138,0;1.368,2.5138,0;.368,3.5138,0;1.368,3.5138,0;1.484,5.4468,0;1.984,4.5808,0;-.833,10.46,0;.0331,10.96,0;1.0331,9.2279,0;.167,8.7279,0;.667,7.8619,0;1.5331,8.3619,0;2.5331,6.6298,0;1.667,6.1298,0;-3.4076,11.576,0;-2.6589,11.1407,0;.435,4.7638,0;1.3004,-1.748,0;4.5358,.9354,0;
Duplicates	CHEMBL110161_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110161_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110161_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110161_p0_t0.sdf