CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111106_p0 (12058)

Formula C₂₆H₃₀IN₃O₃

MW 559.45

InChIKey ZKCCJVNFEIZVCL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.04

logP 5.8855

PSA 50.97

MR 142.566

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.42761

PM7_Total_Energy_ev -5263.06949

PM7_Electronic_Energy_ev -48177.85519

PM7_Dipole_Debye 7.23252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.464

PM7_LUMO_Energy_ev -0.58

PM7_COSMO_Area_square_ang 484

PM7_COSMO_Volue_cubic_ang 583.67

PM7_Electron_Affinity_ev 0.58

PM7_Ionization_Energy_ev 8.464

PM7_Energy_Gap_ev 7.884

PM7_Global_Hardness_ev 3.942

PM7_Global_Softness_ev 0.2536783358701167

PM7_Chemical_Potential_ev -4.522

PM7_Electronigativity_ev 4.522

PM7_Back_Donation_Energy_ev -0.9855

PM7_Electrophilicity_ev 2.5936686960933537

OPENEYE_Name ~{N}-[3-(azepan-1-yl)propyl]-~{N}-(1,3-benzodioxol-5-ylmethyl)-3-(4-iodophenyl)isoxazol-5-amine

SMILES c1cc(ccc1c2cc(on2)N(Cc3ccc4c(c3)OCO4)CCCN5CCCCCC5)I

Canonical_SMILES Ic1ccc(cc1)c1noc(c1)N(Cc1ccc2c(c1)OCO2)CCCN1CCCCCC1

InChI 1/C26H30IN3O3/c27-22-9-7-21(8-10-22)23-17-26(33-28-23)30(15-5-14-29-12-3-1-2-4-13-29)18-20-6-11-24-25(16-20)32-19-31-24/h6-11,16-17H,1-5,12-15,18-19H2

InChI_3D 1S/C26H30IN3O3/c27-22-9-7-21(8-10-22)23-17-26(33-28-23)30(15-5-14-29-12-3-1-2-4-13-29)18-20-6-11-24-25(16-20)32-19-31-24/h6-11,16-17H,1-5,12-15,18-19H2

AuxInfo 1/0/N:16,17,18,19,24,3,1,2,5,6,4,20,21,25,26,7,8,23,22,10,9,13,14,11,12,15,33,27,28,29,31,32,30/E:(1,2)(3,4)(7,8)(9,10)(12,13)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOIHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;;s1d2;s3d7;s4;s7d11;s5d6;s8s9;d8;;s16;s16;s17;s18;s19;;s10;;s24;s24;d14;s20s21s25;s15s23s26;s15s27;s11s22;s12s22;s13;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:-2.7462,8.9536,0;-1.152,9.6381,0;2.3255,8.1791,0;3.2001,8.6756,0;-3.1428,9.8773,0;-1.5486,10.5618,0;3.1737,6.6641,0;-.3813,7.6997,0;-1.7528,8.8387,0;2.3123,7.1734,0;4.0613,8.1563,0;4.0481,7.1493,0;-2.546,10.686,0;-1.3583,7.9198,0;-.2915,6.7038,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;5.6044,7.6324,0;1.4405,6.6835,0;.5452,4.1939,0;.5335,3.1939,0;.5569,5.1938,0;-1.8717,7.0598,0;.5218,2.194,0;.5687,6.1937,0;-1.2089,6.3049,0;5.0231,8.4547,0;5.0018,6.8255,0;-2.9405,11.6049,0;-3.0449,8.5526,0;-.6555,9.5785,0;1.895,8.4335,0;3.2066,9.1755,0;-3.6395,9.9347,0;-1.2481,10.9614,0;3.1669,6.1642,0;-.0053,8.0293,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;5.9803,7.9621,0;5.9716,7.293,0;1.6854,6.2476,0;1.1956,7.1195,0;.0453,4.1997,0;1.0452,4.188,0;1.0335,3.1881,0;.0335,3.1998,0;.057,5.1997,0;1.0569,5.1879,0;

Duplicates CHEMBL111106_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111106_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111106_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111106_p0.sdf

Formula	C₂₆H₃₀IN₃O₃
MW	559.45
InChIKey	ZKCCJVNFEIZVCL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.04
logP	5.8855
PSA	50.97
MR	142.566
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.42761
PM7_Total_Energy_ev	-5263.06949
PM7_Electronic_Energy_ev	-48177.85519
PM7_Dipole_Debye	7.23252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.464
PM7_LUMO_Energy_ev	-0.58
PM7_COSMO_Area_square_ang	484
PM7_COSMO_Volue_cubic_ang	583.67
PM7_Electron_Affinity_ev	0.58
PM7_Ionization_Energy_ev	8.464
PM7_Energy_Gap_ev	7.884
PM7_Global_Hardness_ev	3.942
PM7_Global_Softness_ev	0.2536783358701167
PM7_Chemical_Potential_ev	-4.522
PM7_Electronigativity_ev	4.522
PM7_Back_Donation_Energy_ev	-0.9855
PM7_Electrophilicity_ev	2.5936686960933537
OPENEYE_Name	~{N}-[3-(azepan-1-yl)propyl]-~{N}-(1,3-benzodioxol-5-ylmethyl)-3-(4-iodophenyl)isoxazol-5-amine
SMILES	c1cc(ccc1c2cc(on2)N(Cc3ccc4c(c3)OCO4)CCCN5CCCCCC5)I
Canonical_SMILES	Ic1ccc(cc1)c1noc(c1)N(Cc1ccc2c(c1)OCO2)CCCN1CCCCCC1
InChI	1/C26H30IN3O3/c27-22-9-7-21(8-10-22)23-17-26(33-28-23)30(15-5-14-29-12-3-1-2-4-13-29)18-20-6-11-24-25(16-20)32-19-31-24/h6-11,16-17H,1-5,12-15,18-19H2
InChI_3D	1S/C26H30IN3O3/c27-22-9-7-21(8-10-22)23-17-26(33-28-23)30(15-5-14-29-12-3-1-2-4-13-29)18-20-6-11-24-25(16-20)32-19-31-24/h6-11,16-17H,1-5,12-15,18-19H2
AuxInfo	1/0/N:16,17,18,19,24,3,1,2,5,6,4,20,21,25,26,7,8,23,22,10,9,13,14,11,12,15,33,27,28,29,31,32,30/E:(1,2)(3,4)(7,8)(9,10)(12,13)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOIHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;;s1d2;s3d7;s4;s7d11;s5d6;s8s9;d8;;s16;s16;s17;s18;s19;;s10;;s24;s24;d14;s20s21s25;s15s23s26;s15s27;s11s22;s12s22;s13;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:-2.7462,8.9536,0;-1.152,9.6381,0;2.3255,8.1791,0;3.2001,8.6756,0;-3.1428,9.8773,0;-1.5486,10.5618,0;3.1737,6.6641,0;-.3813,7.6997,0;-1.7528,8.8387,0;2.3123,7.1734,0;4.0613,8.1563,0;4.0481,7.1493,0;-2.546,10.686,0;-1.3583,7.9198,0;-.2915,6.7038,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;5.6044,7.6324,0;1.4405,6.6835,0;.5452,4.1939,0;.5335,3.1939,0;.5569,5.1938,0;-1.8717,7.0598,0;.5218,2.194,0;.5687,6.1937,0;-1.2089,6.3049,0;5.0231,8.4547,0;5.0018,6.8255,0;-2.9405,11.6049,0;-3.0449,8.5526,0;-.6555,9.5785,0;1.895,8.4335,0;3.2066,9.1755,0;-3.6395,9.9347,0;-1.2481,10.9614,0;3.1669,6.1642,0;-.0053,8.0293,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;5.9803,7.9621,0;5.9716,7.293,0;1.6854,6.2476,0;1.1956,7.1195,0;.0453,4.1997,0;1.0452,4.188,0;1.0335,3.1881,0;.0335,3.1998,0;.057,5.1997,0;1.0569,5.1879,0;
Duplicates	CHEMBL111106_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111106_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111106_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111106_p0.sdf