CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108428_p7 (9015)

Formula C₂₆H₃₀F₂N₃O₃

MW 470.54

InChIKey IPOWGBIGVUKGCJ-RZADOLFMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 6.21

logP 5.7733

PSA 52.17

MR 130.728

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.87967

PM7_Total_Energy_ev -5964.80786

PM7_Electronic_Energy_ev -51838.91579

PM7_Dipole_Debye 20.51205

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.923

PM7_LUMO_Energy_ev -3.739

PM7_COSMO_Area_square_ang 473.24

PM7_COSMO_Volue_cubic_ang 557.32

PM7_Electron_Affinity_ev 3.739

PM7_Ionization_Energy_ev 10.923

PM7_Energy_Gap_ev 7.184

PM7_Global_Hardness_ev 3.592

PM7_Global_Softness_ev 0.27839643652561247

PM7_Chemical_Potential_ev -7.331

PM7_Electronigativity_ev 7.331

PM7_Back_Donation_Energy_ev -0.898

PM7_Electrophilicity_ev 7.481007934298441

OPENEYE_Name ~{N}-[3-(azepan-1-ium-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)CCC[NH+]5CCCCCC5)F)F

Canonical_SMILES Fc1ccc(cc1F)c1noc(c1)N(Cc1ccc2c(c1)OCO2)CCC[NH+]1CCCCCC1

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/p+1/fC26H30F2N3O3/h30H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:-6.7087,6.0408,0;-2.2568,8.5913,0;-1.8821,9.5245,0;-7.5919,6.5099,0;-5.8904,7.5708,0;-.6495,7.9348,0;-4.0754,6.5298,0;-5.8578,6.5662,0;-1.6405,7.7964,0;-.8849,9.655,0;-.2678,8.8591,0;-7.6245,7.5145,0;-6.7739,8.0501,0;-4.9767,6.0932,0;-3.3846,5.8068,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;.6484,10.2066,0;-2.0173,6.8701,0;-1.1663,4.3649,0;-.5524,3.5755,0;-1.7801,5.1543,0;-4.8424,5.1007,0;.5218,2.194,0;-2.394,5.9437,0;-3.8536,4.9232,0;-.3185,10.4876,0;.6799,9.2,0;-8.5077,7.9836,0;-6.8063,9.0496,0;-6.6925,5.541,0;-2.752,8.5221,0;-2.1885,9.9196,0;-8.0162,6.2453,0;-5.4649,7.8335,0;-.3433,7.5395,0;-3.9866,7.0219,0;.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;.7371,10.6987,0;1.1471,10.1699,0;-1.5541,6.6817,0;-2.4804,7.0584,0;-1.561,4.058,0;-.7716,4.6718,0;-.1577,3.8824,0;-.9472,3.2686,0;-2.1749,4.8474,0;-1.3854,5.4613,0;.8379,2.5814,0;

Duplicates CHEMBL108428_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108428_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108428_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108428_p7.sdf

Formula	C₂₆H₃₀F₂N₃O₃
MW	470.54
InChIKey	IPOWGBIGVUKGCJ-RZADOLFMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	6.21
logP	5.7733
PSA	52.17
MR	130.728
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.87967
PM7_Total_Energy_ev	-5964.80786
PM7_Electronic_Energy_ev	-51838.91579
PM7_Dipole_Debye	20.51205
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.923
PM7_LUMO_Energy_ev	-3.739
PM7_COSMO_Area_square_ang	473.24
PM7_COSMO_Volue_cubic_ang	557.32
PM7_Electron_Affinity_ev	3.739
PM7_Ionization_Energy_ev	10.923
PM7_Energy_Gap_ev	7.184
PM7_Global_Hardness_ev	3.592
PM7_Global_Softness_ev	0.27839643652561247
PM7_Chemical_Potential_ev	-7.331
PM7_Electronigativity_ev	7.331
PM7_Back_Donation_Energy_ev	-0.898
PM7_Electrophilicity_ev	7.481007934298441
OPENEYE_Name	~{N}-[3-(azepan-1-ium-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)CCC[NH+]5CCCCCC5)F)F
Canonical_SMILES	Fc1ccc(cc1F)c1noc(c1)N(Cc1ccc2c(c1)OCO2)CCC[NH+]1CCCCCC1
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/p+1/fC26H30F2N3O3/h30H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:-6.7087,6.0408,0;-2.2568,8.5913,0;-1.8821,9.5245,0;-7.5919,6.5099,0;-5.8904,7.5708,0;-.6495,7.9348,0;-4.0754,6.5298,0;-5.8578,6.5662,0;-1.6405,7.7964,0;-.8849,9.655,0;-.2678,8.8591,0;-7.6245,7.5145,0;-6.7739,8.0501,0;-4.9767,6.0932,0;-3.3846,5.8068,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;.6484,10.2066,0;-2.0173,6.8701,0;-1.1663,4.3649,0;-.5524,3.5755,0;-1.7801,5.1543,0;-4.8424,5.1007,0;.5218,2.194,0;-2.394,5.9437,0;-3.8536,4.9232,0;-.3185,10.4876,0;.6799,9.2,0;-8.5077,7.9836,0;-6.8063,9.0496,0;-6.6925,5.541,0;-2.752,8.5221,0;-2.1885,9.9196,0;-8.0162,6.2453,0;-5.4649,7.8335,0;-.3433,7.5395,0;-3.9866,7.0219,0;.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;.7371,10.6987,0;1.1471,10.1699,0;-1.5541,6.6817,0;-2.4804,7.0584,0;-1.561,4.058,0;-.7716,4.6718,0;-.1577,3.8824,0;-.9472,3.2686,0;-2.1749,4.8474,0;-1.3854,5.4613,0;.8379,2.5814,0;
Duplicates	CHEMBL108428_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108428_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108428_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108428_p7.sdf