CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111241_p0 (12222)

Formula C₂₆H₃₀ClN₃O₃

MW 467.99

InChIKey GOZNHUDRVHSPQO-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 1

XLogP3 0

XLogP 6.55

logP 5.9343

PSA 50.97

MR 134.859

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.76816

PM7_Total_Energy_ev -5306.74309

PM7_Electronic_Energy_ev -48722.77641

PM7_Dipole_Debye 5.23054

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.463

PM7_LUMO_Energy_ev -0.543

PM7_COSMO_Area_square_ang 466.27

PM7_COSMO_Volue_cubic_ang 568.5

PM7_Electron_Affinity_ev 0.543

PM7_Ionization_Energy_ev 8.463

PM7_Energy_Gap_ev 7.92

PM7_Global_Hardness_ev 3.96

PM7_Global_Softness_ev 0.25252525252525254

PM7_Chemical_Potential_ev -4.503

PM7_Electronigativity_ev 4.503

PM7_Back_Donation_Energy_ev -0.99

PM7_Electrophilicity_ev 2.560228409090909

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

SMILES c1cc(cc(c1)Cl)c2cc(on2)N(Cc3ccc4c(c3)OCO4)CCCN5CCCCCC5

Canonical_SMILES Clc1cccc(c1)c1noc(c1)N(Cc1ccc2c(c1)OCO2)CCCN1CCCCCC1

InChI 1/C26H30ClN3O3/c27-22-8-5-7-21(16-22)23-17-26(33-28-23)30(14-6-13-29-11-3-1-2-4-12-29)18-20-9-10-24-25(15-20)32-19-31-24/h5,7-10,15-17H,1-4,6,11-14,18-19H2

InChI_3D 1S/C26H30ClN3O3/c27-22-8-5-7-21(16-22)23-17-26(33-28-23)30(14-6-13-29-11-3-1-2-4-12-29)18-20-9-10-24-25(15-20)32-19-31-24/h5,7-10,15-17H,1-4,6,11-14,18-19H2

AuxInfo 1/0/N:16,17,18,19,1,24,2,5,3,4,20,21,25,26,7,6,8,23,22,10,9,13,14,11,12,15,33,27,28,29,31,32,30/E:(1,2)(3,4)(11,12)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;s2d6;s3d7;s4;s7d11;d5s6;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:-3.1443,9.8751,0;-2.7457,8.9579,0;2.3255,8.1791,0;3.2001,8.6756,0;-2.5438,10.6813,0;-1.1524,9.6448,0;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;-1.5448,10.5702,0;-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;-.9475,11.3722,0;-3.641,9.9326,0;-3.0444,8.5569,0;1.895,8.4335,0;3.2066,9.1755,0;-2.7431,11.1398,0;-.6559,9.5852,0;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 CHEMBL111241_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111241_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111241_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111241_p0.sdf

Formula	C₂₆H₃₀ClN₃O₃
MW	467.99
InChIKey	GOZNHUDRVHSPQO-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	1
XLogP3	0
XLogP	6.55
logP	5.9343
PSA	50.97
MR	134.859
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.76816
PM7_Total_Energy_ev	-5306.74309
PM7_Electronic_Energy_ev	-48722.77641
PM7_Dipole_Debye	5.23054
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.463
PM7_LUMO_Energy_ev	-0.543
PM7_COSMO_Area_square_ang	466.27
PM7_COSMO_Volue_cubic_ang	568.5
PM7_Electron_Affinity_ev	0.543
PM7_Ionization_Energy_ev	8.463
PM7_Energy_Gap_ev	7.92
PM7_Global_Hardness_ev	3.96
PM7_Global_Softness_ev	0.25252525252525254
PM7_Chemical_Potential_ev	-4.503
PM7_Electronigativity_ev	4.503
PM7_Back_Donation_Energy_ev	-0.99
PM7_Electrophilicity_ev	2.560228409090909
OPENEYE_Name	~{N}-[3-(azepan-1-yl)propyl]-~{N}-(1,3-benzodioxol-5-ylmethyl)-3-(3-chlorophenyl)isoxazol-5-amine
SMILES	c1cc(cc(c1)Cl)c2cc(on2)N(Cc3ccc4c(c3)OCO4)CCCN5CCCCCC5
Canonical_SMILES	Clc1cccc(c1)c1noc(c1)N(Cc1ccc2c(c1)OCO2)CCCN1CCCCCC1
InChI	1/C26H30ClN3O3/c27-22-8-5-7-21(16-22)23-17-26(33-28-23)30(14-6-13-29-11-3-1-2-4-12-29)18-20-9-10-24-25(15-20)32-19-31-24/h5,7-10,15-17H,1-4,6,11-14,18-19H2
InChI_3D	1S/C26H30ClN3O3/c27-22-8-5-7-21(16-22)23-17-26(33-28-23)30(14-6-13-29-11-3-1-2-4-12-29)18-20-9-10-24-25(15-20)32-19-31-24/h5,7-10,15-17H,1-4,6,11-14,18-19H2
AuxInfo	1/0/N:16,17,18,19,1,24,2,5,3,4,20,21,25,26,7,6,8,23,22,10,9,13,14,11,12,15,33,27,28,29,31,32,30/E:(1,2)(3,4)(11,12)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;s2d6;s3d7;s4;s7d11;d5s6;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:-3.1443,9.8751,0;-2.7457,8.9579,0;2.3255,8.1791,0;3.2001,8.6756,0;-2.5438,10.6813,0;-1.1524,9.6448,0;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;-1.5448,10.5702,0;-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;-.9475,11.3722,0;-3.641,9.9326,0;-3.0444,8.5569,0;1.895,8.4335,0;3.2066,9.1755,0;-2.7431,11.1398,0;-.6559,9.5852,0;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	CHEMBL111241_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111241_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111241_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111241_p0.sdf