CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107920_p7 (8476)

Formula C₂₆H₃₀F₂N₃O₃

MW 470.54

InChIKey HCNUDUBKUTYRBU-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 52.21377

PM7_Total_Energy_ev -5964.88185

PM7_Electronic_Energy_ev -51805.48505

PM7_Dipole_Debye 21.63627

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.924

PM7_LUMO_Energy_ev -3.752

PM7_COSMO_Area_square_ang 474.96

PM7_COSMO_Volue_cubic_ang 557.55

PM7_Electron_Affinity_ev 3.752

PM7_Ionization_Energy_ev 10.924

PM7_Energy_Gap_ev 7.172

PM7_Global_Hardness_ev 3.586

PM7_Global_Softness_ev 0.2788622420524261

PM7_Chemical_Potential_ev -7.338

PM7_Electronigativity_ev 7.338

PM7_Back_Donation_Energy_ev -0.8965

PM7_Electrophilicity_ev 7.507842163970999

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

SMILES c1cc2c(cc1CN(c3cc(no3)c4cc(cc(c4)F)F)CCC[NH+]5CCCCCC5)OCO2

Canonical_SMILES Fc1cc(F)cc(c1)c1noc(c1)N(Cc1ccc2c(c1)OCO2)CCC[NH+]1CCCCCC1

InChI 1/C26H29F2N3O3/c27-21-13-20(14-22(28)15-21)23-16-26(34-29-23)31(11-5-10-30-8-3-1-2-4-9-30)17-19-6-7-24-25(12-19)33-18-32-24/h6-7,12-16H,1-5,8-11,17-18H2/p+1/fC26H30F2N3O3/h30H/q+1

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

AuxInfo 1/1/N:16,17,18,19,24,1,2,20,21,25,26,5,3,4,6,7,23,22,9,8,12,13,14,10,11,15,33,34,27,28,29,31,32,30/E:(1,2)(3,4)(8,9)(13,14)(21,22)(27,28)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d3s4;s1d5;s2;s5d10;s3d6;d4s6;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:-2.2568,8.5913,0;-1.8821,9.5245,0;-5.8902,7.5657,0;-6.7131,6.0381,0;-.6495,7.9348,0;-7.6246,7.5143,0;-4.0754,6.5298,0;-5.8578,6.5662,0;-1.6405,7.7964,0;-.8849,9.655,0;-.2678,8.8591,0;-6.7693,8.0424,0;-7.6008,6.5095,0;-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;-6.7974,9.042,0;-8.4517,5.9841,0;-2.752,8.5221,0;-2.1885,9.9196,0;-5.4648,7.8283,0;-6.6968,5.5383,0;-.3433,7.5395,0;-8.0641,7.7527,0;-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 CHEMBL107920_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107920_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107920_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107920_p7.sdf

Formula	C₂₆H₃₀F₂N₃O₃
MW	470.54
InChIKey	HCNUDUBKUTYRBU-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	52.21377
PM7_Total_Energy_ev	-5964.88185
PM7_Electronic_Energy_ev	-51805.48505
PM7_Dipole_Debye	21.63627
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.924
PM7_LUMO_Energy_ev	-3.752
PM7_COSMO_Area_square_ang	474.96
PM7_COSMO_Volue_cubic_ang	557.55
PM7_Electron_Affinity_ev	3.752
PM7_Ionization_Energy_ev	10.924
PM7_Energy_Gap_ev	7.172
PM7_Global_Hardness_ev	3.586
PM7_Global_Softness_ev	0.2788622420524261
PM7_Chemical_Potential_ev	-7.338
PM7_Electronigativity_ev	7.338
PM7_Back_Donation_Energy_ev	-0.8965
PM7_Electrophilicity_ev	7.507842163970999
OPENEYE_Name	~{N}-[3-(azepan-1-ium-1-yl)propyl]-~{N}-(1,3-benzodioxol-5-ylmethyl)-3-(3,5-difluorophenyl)isoxazol-5-amine
SMILES	c1cc2c(cc1CN(c3cc(no3)c4cc(cc(c4)F)F)CCC[NH+]5CCCCCC5)OCO2
Canonical_SMILES	Fc1cc(F)cc(c1)c1noc(c1)N(Cc1ccc2c(c1)OCO2)CCC[NH+]1CCCCCC1
InChI	1/C26H29F2N3O3/c27-21-13-20(14-22(28)15-21)23-16-26(34-29-23)31(11-5-10-30-8-3-1-2-4-9-30)17-19-6-7-24-25(12-19)33-18-32-24/h6-7,12-16H,1-5,8-11,17-18H2/p+1/fC26H30F2N3O3/h30H/q+1
InChI_3D	1S/C26H29F2N3O3/c27-21-13-20(14-22(28)15-21)23-16-26(34-29-23)31(11-5-10-30-8-3-1-2-4-9-30)17-19-6-7-24-25(12-19)33-18-32-24/h6-7,12-16H,1-5,8-11,17-18H2/p+1
AuxInfo	1/1/N:16,17,18,19,24,1,2,20,21,25,26,5,3,4,6,7,23,22,9,8,12,13,14,10,11,15,33,34,27,28,29,31,32,30/E:(1,2)(3,4)(8,9)(13,14)(21,22)(27,28)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d3s4;s1d5;s2;s5d10;s3d6;d4s6;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:-2.2568,8.5913,0;-1.8821,9.5245,0;-5.8902,7.5657,0;-6.7131,6.0381,0;-.6495,7.9348,0;-7.6246,7.5143,0;-4.0754,6.5298,0;-5.8578,6.5662,0;-1.6405,7.7964,0;-.8849,9.655,0;-.2678,8.8591,0;-6.7693,8.0424,0;-7.6008,6.5095,0;-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;-6.7974,9.042,0;-8.4517,5.9841,0;-2.752,8.5221,0;-2.1885,9.9196,0;-5.4648,7.8283,0;-6.6968,5.5383,0;-.3433,7.5395,0;-8.0641,7.7527,0;-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	CHEMBL107920_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107920_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107920_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107920_p7.sdf