CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111732_p0_t0 (12806)

Formula C₂₄H₃₁N₃O₄S

MW 457.59

InChIKey XQAMTRGICPPPJO-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 15

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.1

logP 3.2896

PSA 114.37

MR 128.266

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.16477

PM7_Total_Energy_ev -5281.63111

PM7_Electronic_Energy_ev -48857.98919

PM7_Dipole_Debye 6.03279

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.535

PM7_LUMO_Energy_ev -0.988

PM7_COSMO_Area_square_ang 440.79

PM7_COSMO_Volue_cubic_ang 574.9

PM7_Electron_Affinity_ev 0.988

PM7_Ionization_Energy_ev 8.535

PM7_Energy_Gap_ev 7.547

PM7_Global_Hardness_ev 3.7735

PM7_Global_Softness_ev 0.26500596263415926

PM7_Chemical_Potential_ev -4.7615

PM7_Electronigativity_ev 4.7615

PM7_Back_Donation_Energy_ev -0.943375

PM7_Electrophilicity_ev 3.0040919901947793

OPENEYE_Name ~{N}-[2-[2-(2,4-dihydroxy-1,3-benzothiazol-7-yl)ethyl-methyl-amino]ethyl]-~{N}-methyl-3-(2-phenylethoxy)propanamide

SMILES c1ccc(cc1)CCOCCC(=O)N(C)CCN(C)CCc2ccc(c3c2sc(n3)O)O

Canonical_SMILES CN(CCc1ccc(c2c1sc(n2)O)O)CCN(C(=O)CCOCCc1ccccc1)C

InChI 1/C24H31N3O4S/c1-26(13-10-19-8-9-20(28)22-23(19)32-24(30)25-22)14-15-27(2)21(29)12-17-31-16-11-18-6-4-3-5-7-18/h3-9,28H,10-17H2,1-2H3,(H,25,30)/f/h30H

InChI_3D 1S/C24H31N3O4S/c1-26(13-10-19-8-9-20(28)22-23(19)32-24(30)25-22)14-15-27(2)21(29)12-17-31-16-11-18-6-4-3-5-7-18/h3-9,28H,10-17H2,1-2H3,(H,25,30)

AuxInfo 1/1/N:16,15,1,2,3,4,5,6,7,18,17,19,20,22,21,23,24,8,9,11,14,10,12,13,25,27,26,29,28,30,31,32/E:(4,5)(6,7)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;;;;s8;s9;s14;s18;;s21;s17;s19;s10d13;s14s15s21;s16s20s22;d14;s11;s13;s23s24;s12s13;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s29;s30;/rC:-9.5333,9.519,0;-8.6687,10.0215,0;-9.5362,8.519,0;-7.7982,9.5189,0;-8.6657,8.0164,0;0,1.0058,0;;-7.7923,8.5138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;-2.5961,5.5138,0;-1.7301,7.0138,0;1.734,5.0138,0;-6.9262,8.0138,0;.868,2.5138,0;-3.4621,6.0138,0;.868,3.5138,0;-.8641,5.5138,0;.002,5.0138,0;-6.0602,7.5138,0;-4.3282,6.5138,0;2.6938,-.3125,0;-1.7301,6.0138,0;.868,4.5138,0;-2.5961,4.5138,0;.8675,-1.4978,0;4.2858,.5024,0;-5.1942,7.0138,0;2.6938,1.3169,0;-9.9663,9.769,0;-8.6694,10.5215,0;-9.9696,8.2696,0;-7.3659,9.7702,0;-8.6672,7.5164,0;-.4337,1.2545,0;-.4327,-.2506,0;-2.2301,7.0138,0;-1.2301,7.0138,0;-1.7301,7.5138,0;1.484,5.4468,0;1.984,4.5808,0;2.167,5.2638,0;-6.6762,8.4468,0;-7.1762,7.5808,0;1.368,2.5138,0;.368,2.5138,0;-3.7121,5.5808,0;-3.2121,6.4468,0;.368,3.5138,0;1.368,3.5138,0;-.6141,5.9468,0;-1.1141,5.0808,0;.252,5.4468,0;-.248,4.5808,0;-5.8102,7.9468,0;-6.3102,7.0808,0;-4.5782,6.0808,0;-4.0782,6.9468,0;1.3004,-1.748,0;4.5358,.9354,0;

Duplicates CHEMBL111732_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111732_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111732_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111732_p0_t0.sdf

Formula	C₂₄H₃₁N₃O₄S
MW	457.59
InChIKey	XQAMTRGICPPPJO-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	15
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.1
logP	3.2896
PSA	114.37
MR	128.266
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.16477
PM7_Total_Energy_ev	-5281.63111
PM7_Electronic_Energy_ev	-48857.98919
PM7_Dipole_Debye	6.03279
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.535
PM7_LUMO_Energy_ev	-0.988
PM7_COSMO_Area_square_ang	440.79
PM7_COSMO_Volue_cubic_ang	574.9
PM7_Electron_Affinity_ev	0.988
PM7_Ionization_Energy_ev	8.535
PM7_Energy_Gap_ev	7.547
PM7_Global_Hardness_ev	3.7735
PM7_Global_Softness_ev	0.26500596263415926
PM7_Chemical_Potential_ev	-4.7615
PM7_Electronigativity_ev	4.7615
PM7_Back_Donation_Energy_ev	-0.943375
PM7_Electrophilicity_ev	3.0040919901947793
OPENEYE_Name	~{N}-[2-[2-(2,4-dihydroxy-1,3-benzothiazol-7-yl)ethyl-methyl-amino]ethyl]-~{N}-methyl-3-(2-phenylethoxy)propanamide
SMILES	c1ccc(cc1)CCOCCC(=O)N(C)CCN(C)CCc2ccc(c3c2sc(n3)O)O
Canonical_SMILES	CN(CCc1ccc(c2c1sc(n2)O)O)CCN(C(=O)CCOCCc1ccccc1)C
InChI	1/C24H31N3O4S/c1-26(13-10-19-8-9-20(28)22-23(19)32-24(30)25-22)14-15-27(2)21(29)12-17-31-16-11-18-6-4-3-5-7-18/h3-9,28H,10-17H2,1-2H3,(H,25,30)/f/h30H
InChI_3D	1S/C24H31N3O4S/c1-26(13-10-19-8-9-20(28)22-23(19)32-24(30)25-22)14-15-27(2)21(29)12-17-31-16-11-18-6-4-3-5-7-18/h3-9,28H,10-17H2,1-2H3,(H,25,30)
AuxInfo	1/1/N:16,15,1,2,3,4,5,6,7,18,17,19,20,22,21,23,24,8,9,11,14,10,12,13,25,27,26,29,28,30,31,32/E:(4,5)(6,7)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;;;;s8;s9;s14;s18;;s21;s17;s19;s10d13;s14s15s21;s16s20s22;d14;s11;s13;s23s24;s12s13;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s29;s30;/rC:-9.5333,9.519,0;-8.6687,10.0215,0;-9.5362,8.519,0;-7.7982,9.5189,0;-8.6657,8.0164,0;0,1.0058,0;;-7.7923,8.5138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;-2.5961,5.5138,0;-1.7301,7.0138,0;1.734,5.0138,0;-6.9262,8.0138,0;.868,2.5138,0;-3.4621,6.0138,0;.868,3.5138,0;-.8641,5.5138,0;.002,5.0138,0;-6.0602,7.5138,0;-4.3282,6.5138,0;2.6938,-.3125,0;-1.7301,6.0138,0;.868,4.5138,0;-2.5961,4.5138,0;.8675,-1.4978,0;4.2858,.5024,0;-5.1942,7.0138,0;2.6938,1.3169,0;-9.9663,9.769,0;-8.6694,10.5215,0;-9.9696,8.2696,0;-7.3659,9.7702,0;-8.6672,7.5164,0;-.4337,1.2545,0;-.4327,-.2506,0;-2.2301,7.0138,0;-1.2301,7.0138,0;-1.7301,7.5138,0;1.484,5.4468,0;1.984,4.5808,0;2.167,5.2638,0;-6.6762,8.4468,0;-7.1762,7.5808,0;1.368,2.5138,0;.368,2.5138,0;-3.7121,5.5808,0;-3.2121,6.4468,0;.368,3.5138,0;1.368,3.5138,0;-.6141,5.9468,0;-1.1141,5.0808,0;.252,5.4468,0;-.248,4.5808,0;-5.8102,7.9468,0;-6.3102,7.0808,0;-4.5782,6.0808,0;-4.0782,6.9468,0;1.3004,-1.748,0;4.5358,.9354,0;
Duplicates	CHEMBL111732_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111732_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111732_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111732_p0_t0.sdf