CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111098_p0_t0 (12046)

Formula C₂₅H₃₅N₃O₃S

MW 457.63

InChIKey PPCBQAVYWMHFNT-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 69

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 4.32

logP 5.8497

PSA 128.87

MR 134.027

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.0229

PM7_Total_Energy_ev -5163.99677

PM7_Electronic_Energy_ev -49195.64508

PM7_Dipole_Debye 6.20276

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.413

PM7_LUMO_Energy_ev -0.782

PM7_COSMO_Area_square_ang 453.87

PM7_COSMO_Volue_cubic_ang 590.85

PM7_Electron_Affinity_ev 0.782

PM7_Ionization_Energy_ev 8.413

PM7_Energy_Gap_ev 7.631

PM7_Global_Hardness_ev 3.8155

PM7_Global_Softness_ev 0.2620888481195125

PM7_Chemical_Potential_ev -4.5975

PM7_Electronigativity_ev 4.5975

PM7_Back_Donation_Energy_ev -0.953875

PM7_Electrophilicity_ev 2.7698868103787184

OPENEYE_Name 7-[2-[[6-[2-(3-aminophenyl)ethoxy]-2,2-dimethyl-hexyl]amino]ethyl]-1,3-benzothiazole-2,4-diol

SMILES c1cc(cc(c1)N)CCOCCCCC(C)(C)CNCCc2ccc(c3c2sc(n3)O)O

Canonical_SMILES Nc1cccc(c1)CCOCCCCC(CNCCc1ccc(c2c1sc(n2)O)O)(C)C

InChI 1/C25H35N3O3S/c1-25(2,12-3-4-14-31-15-11-18-6-5-7-20(26)16-18)17-27-13-10-19-8-9-21(29)22-23(19)32-24(30)28-22/h5-9,16,27,29H,3-4,10-15,17,26H2,1-2H3,(H,28,30)/f/h30H

InChI_3D 1S/C25H35N3O3S/c1-25(2,12-3-4-14-31-15-11-18-6-5-7-20(26)16-18)17-27-13-10-19-8-9-21(29)22-23(19)32-24(30)28-22/h5-9,16,27,29H,3-4,10-15,17,26H2,1-2H3,(H,28,30)

AuxInfo 1/1/N:14,15,18,19,1,2,4,3,5,17,16,20,21,24,23,6,22,7,8,10,11,9,12,13,25,27,28,26,29,30,31,32/E:(1,2)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2d6;s3;;d4s6;s5d9;d8s9;;;;s7;s8;;s18;s18;s17;;s16;s19;s14s15s20s22;s9d13;s10;s21s22;s11;s13;s23s24;s12s13;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;s24;s24;s27;s27;s28;s29;s30;/rC:-9.5273,9.5113,0;-8.659,9.015,0;0,1.0058,0;-9.5287,10.5165,0;;-7.7937,10.519,0;-7.7923,9.5138,0;.868,1.5138,0;1.736,-.0012,0;-8.6619,11.0254,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;-.364,6.3798,0;-1.364,4.6478,0;-6.9262,9.0138,0;.868,2.5138,0;-2.5961,6.5138,0;-3.4621,7.0138,0;-1.7301,6.0138,0;.868,3.5138,0;.002,5.0138,0;-6.0602,8.5138,0;-4.3282,7.5138,0;-.864,5.5138,0;2.6938,-.3125,0;-8.6634,12.0254,0;.868,4.5138,0;.8675,-1.4978,0;4.2858,.5024,0;-5.1942,8.0138,0;2.6938,1.3169,0;-9.9595,9.26,0;-8.6583,8.515,0;-.4337,1.2545,0;-9.9628,10.7646,0;-.4327,-.2506,0;-7.3603,10.7684,0;-.7971,6.6298,0;.069,6.1298,0;-.114,6.8128,0;-.931,4.3978,0;-1.7971,4.8978,0;-1.6141,4.2148,0;-6.6762,9.4468,0;-7.1762,8.5808,0;.368,2.5138,0;1.368,2.5138,0;-2.3461,6.9468,0;-2.8461,6.0808,0;-3.7121,6.5808,0;-3.2121,7.4468,0;-1.4801,6.4468,0;-1.9801,5.5808,0;.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;-9.0968,12.2748,0;-8.2307,12.2761,0;1.301,4.7638,0;1.3004,-1.748,0;4.5358,.9354,0;

Duplicates CHEMBL111098_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111098_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111098_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111098_p0_t0.sdf

Formula	C₂₅H₃₅N₃O₃S
MW	457.63
InChIKey	PPCBQAVYWMHFNT-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	69
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	4.32
logP	5.8497
PSA	128.87
MR	134.027
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.0229
PM7_Total_Energy_ev	-5163.99677
PM7_Electronic_Energy_ev	-49195.64508
PM7_Dipole_Debye	6.20276
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.413
PM7_LUMO_Energy_ev	-0.782
PM7_COSMO_Area_square_ang	453.87
PM7_COSMO_Volue_cubic_ang	590.85
PM7_Electron_Affinity_ev	0.782
PM7_Ionization_Energy_ev	8.413
PM7_Energy_Gap_ev	7.631
PM7_Global_Hardness_ev	3.8155
PM7_Global_Softness_ev	0.2620888481195125
PM7_Chemical_Potential_ev	-4.5975
PM7_Electronigativity_ev	4.5975
PM7_Back_Donation_Energy_ev	-0.953875
PM7_Electrophilicity_ev	2.7698868103787184
OPENEYE_Name	7-[2-[[6-[2-(3-aminophenyl)ethoxy]-2,2-dimethyl-hexyl]amino]ethyl]-1,3-benzothiazole-2,4-diol
SMILES	c1cc(cc(c1)N)CCOCCCCC(C)(C)CNCCc2ccc(c3c2sc(n3)O)O
Canonical_SMILES	Nc1cccc(c1)CCOCCCCC(CNCCc1ccc(c2c1sc(n2)O)O)(C)C
InChI	1/C25H35N3O3S/c1-25(2,12-3-4-14-31-15-11-18-6-5-7-20(26)16-18)17-27-13-10-19-8-9-21(29)22-23(19)32-24(30)28-22/h5-9,16,27,29H,3-4,10-15,17,26H2,1-2H3,(H,28,30)/f/h30H
InChI_3D	1S/C25H35N3O3S/c1-25(2,12-3-4-14-31-15-11-18-6-5-7-20(26)16-18)17-27-13-10-19-8-9-21(29)22-23(19)32-24(30)28-22/h5-9,16,27,29H,3-4,10-15,17,26H2,1-2H3,(H,28,30)
AuxInfo	1/1/N:14,15,18,19,1,2,4,3,5,17,16,20,21,24,23,6,22,7,8,10,11,9,12,13,25,27,28,26,29,30,31,32/E:(1,2)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2d6;s3;;d4s6;s5d9;d8s9;;;;s7;s8;;s18;s18;s17;;s16;s19;s14s15s20s22;s9d13;s10;s21s22;s11;s13;s23s24;s12s13;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;s24;s24;s27;s27;s28;s29;s30;/rC:-9.5273,9.5113,0;-8.659,9.015,0;0,1.0058,0;-9.5287,10.5165,0;;-7.7937,10.519,0;-7.7923,9.5138,0;.868,1.5138,0;1.736,-.0012,0;-8.6619,11.0254,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;-.364,6.3798,0;-1.364,4.6478,0;-6.9262,9.0138,0;.868,2.5138,0;-2.5961,6.5138,0;-3.4621,7.0138,0;-1.7301,6.0138,0;.868,3.5138,0;.002,5.0138,0;-6.0602,8.5138,0;-4.3282,7.5138,0;-.864,5.5138,0;2.6938,-.3125,0;-8.6634,12.0254,0;.868,4.5138,0;.8675,-1.4978,0;4.2858,.5024,0;-5.1942,8.0138,0;2.6938,1.3169,0;-9.9595,9.26,0;-8.6583,8.515,0;-.4337,1.2545,0;-9.9628,10.7646,0;-.4327,-.2506,0;-7.3603,10.7684,0;-.7971,6.6298,0;.069,6.1298,0;-.114,6.8128,0;-.931,4.3978,0;-1.7971,4.8978,0;-1.6141,4.2148,0;-6.6762,9.4468,0;-7.1762,8.5808,0;.368,2.5138,0;1.368,2.5138,0;-2.3461,6.9468,0;-2.8461,6.0808,0;-3.7121,6.5808,0;-3.2121,7.4468,0;-1.4801,6.4468,0;-1.9801,5.5808,0;.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;-9.0968,12.2748,0;-8.2307,12.2761,0;1.301,4.7638,0;1.3004,-1.748,0;4.5358,.9354,0;
Duplicates	CHEMBL111098_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111098_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111098_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111098_p0_t0.sdf