CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108428_p0 (9014)

Formula C₂₆H₂₉F₂N₃O₃

MW 469.53

InChIKey IPOWGBIGVUKGCJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 34

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 6.21

logP 5.5591

PSA 50.97

MR 129.765

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.59017

PM7_Total_Energy_ev -5957.47884

PM7_Electronic_Energy_ev -51704.01517

PM7_Dipole_Debye 6.76186

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.558

PM7_LUMO_Energy_ev -0.73

PM7_COSMO_Area_square_ang 465.26

PM7_COSMO_Volue_cubic_ang 561.33

PM7_Electron_Affinity_ev 0.73

PM7_Ionization_Energy_ev 8.558

PM7_Energy_Gap_ev 7.828

PM7_Global_Hardness_ev 3.914

PM7_Global_Softness_ev 0.2554931016862545

PM7_Chemical_Potential_ev -4.644

PM7_Electronigativity_ev 4.644

PM7_Back_Donation_Energy_ev -0.9785

PM7_Electrophilicity_ev 2.7550761369443024

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

SMILES c1cc(c(cc1c2cc(on2)N(Cc3ccc4c(c3)OCO4)CCCN5CCCCCC5)F)F

Canonical_SMILES Fc1ccc(cc1F)c1noc(c1)N(Cc1ccc2c(c1)OCO2)CCCN1CCCCCC1

InChI 1/C26H29F2N3O3/c27-21-8-7-20(15-22(21)28)23-16-26(34-29-23)31(13-5-12-30-10-3-1-2-4-11-30)17-19-6-9-24-25(14-19)33-18-32-24/h6-9,14-16H,1-5,10-13,17-18H2

InChI_3D 1S/C26H29F2N3O3/c27-21-8-7-20(15-22(21)28)23-16-26(34-29-23)31(13-5-12-30-10-3-1-2-4-11-30)17-19-6-9-24-25(14-19)33-18-32-24/h6-9,14-16H,1-5,10-13,17-18H2

AuxInfo 1/0/N:16,17,18,19,24,2,1,4,3,20,21,25,26,6,5,7,23,22,9,8,12,13,14,10,11,15,33,34,27,28,29,31,32,30/E:(1,2)(3,4)(10,11)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;s1d5;s2d6;s3;s6d10;s4;s5d12;s7s8;d7;;s16;s16;s17;s18;s19;;s9;;s24;s24;d14;s20s21s25;s15s23s26;s15s27;s10s22;s11s22;s12;s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:-2.7457,8.9579,0;2.3255,8.1791,0;3.2001,8.6756,0;-3.1443,9.8751,0;-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;-2.5438,10.6813,0;-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;-2.9424,11.5984,0;-.9475,11.3722,0;-3.0444,8.5569,0;1.895,8.4335,0;3.2066,9.1755,0;-3.641,9.9326,0;-.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 CHEMBL108428_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108428_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108428_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108428_p0.sdf

Formula	C₂₆H₂₉F₂N₃O₃
MW	469.53
InChIKey	IPOWGBIGVUKGCJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	34
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	6.21
logP	5.5591
PSA	50.97
MR	129.765
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.59017
PM7_Total_Energy_ev	-5957.47884
PM7_Electronic_Energy_ev	-51704.01517
PM7_Dipole_Debye	6.76186
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.558
PM7_LUMO_Energy_ev	-0.73
PM7_COSMO_Area_square_ang	465.26
PM7_COSMO_Volue_cubic_ang	561.33
PM7_Electron_Affinity_ev	0.73
PM7_Ionization_Energy_ev	8.558
PM7_Energy_Gap_ev	7.828
PM7_Global_Hardness_ev	3.914
PM7_Global_Softness_ev	0.2554931016862545
PM7_Chemical_Potential_ev	-4.644
PM7_Electronigativity_ev	4.644
PM7_Back_Donation_Energy_ev	-0.9785
PM7_Electrophilicity_ev	2.7550761369443024
OPENEYE_Name	~{N}-[3-(azepan-1-yl)propyl]-~{N}-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-difluorophenyl)isoxazol-5-amine
SMILES	c1cc(c(cc1c2cc(on2)N(Cc3ccc4c(c3)OCO4)CCCN5CCCCCC5)F)F
Canonical_SMILES	Fc1ccc(cc1F)c1noc(c1)N(Cc1ccc2c(c1)OCO2)CCCN1CCCCCC1
InChI	1/C26H29F2N3O3/c27-21-8-7-20(15-22(21)28)23-16-26(34-29-23)31(13-5-12-30-10-3-1-2-4-11-30)17-19-6-9-24-25(14-19)33-18-32-24/h6-9,14-16H,1-5,10-13,17-18H2
InChI_3D	1S/C26H29F2N3O3/c27-21-8-7-20(15-22(21)28)23-16-26(34-29-23)31(13-5-12-30-10-3-1-2-4-11-30)17-19-6-9-24-25(14-19)33-18-32-24/h6-9,14-16H,1-5,10-13,17-18H2
AuxInfo	1/0/N:16,17,18,19,24,2,1,4,3,20,21,25,26,6,5,7,23,22,9,8,12,13,14,10,11,15,33,34,27,28,29,31,32,30/E:(1,2)(3,4)(10,11)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;s1d5;s2d6;s3;s6d10;s4;s5d12;s7s8;d7;;s16;s16;s17;s18;s19;;s9;;s24;s24;d14;s20s21s25;s15s23s26;s15s27;s10s22;s11s22;s12;s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:-2.7457,8.9579,0;2.3255,8.1791,0;3.2001,8.6756,0;-3.1443,9.8751,0;-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;-2.5438,10.6813,0;-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;-2.9424,11.5984,0;-.9475,11.3722,0;-3.0444,8.5569,0;1.895,8.4335,0;3.2066,9.1755,0;-3.641,9.9326,0;-.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	CHEMBL108428_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108428_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108428_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108428_p0.sdf