CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05255_p0 (5379)

Formula C₂₅H₃₁F₂NO₄

MW 447.52

InChIKey FQJISUPNMFRIFZ-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.47

logP 4.2859

PSA 78.79

MR 118.998

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -245.77509

PM7_Total_Energy_ev -5788.27537

PM7_Electronic_Energy_ev -51437.81515

PM7_Dipole_Debye 4.73508

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.964

PM7_LUMO_Energy_ev -0.516

PM7_COSMO_Area_square_ang 431.28

PM7_COSMO_Volue_cubic_ang 563.69

PM7_Electron_Affinity_ev 0.516

PM7_Ionization_Energy_ev 8.964

PM7_Energy_Gap_ev 8.448

PM7_Global_Hardness_ev 4.224

PM7_Global_Softness_ev 0.23674242424242425

PM7_Chemical_Potential_ev -4.74

PM7_Electronigativity_ev 4.74

PM7_Back_Donation_Energy_ev -1.056

PM7_Electrophilicity_ev 2.6595170454545456

OPENEYE_Name 3-[3,4-difluoro-5-[(2~{R})-2-hydroxy-3-[(2-indan-2-yl-1,1-dimethyl-ethyl)amino]propoxy]phenyl]propanoic acid

SMILES c1ccc2c(c1)CC(C2)CC(C)(C)NCC(COc3cc(cc(c3F)F)CCC(=O)O)O

Canonical_SMILES O[C@@H](COc1cc(CCC(=O)O)cc(c1F)F)CNC(CC1Cc2c(C1)cccc2)(C)C

InChI 1/C25H31F2NO4/c1-25(2,13-17-9-18-5-3-4-6-19(18)10-17)28-14-20(29)15-32-22-12-16(7-8-23(30)31)11-21(26)24(22)27/h3-6,11-12,17,20,28-29H,7-10,13-15H2,1-2H3,(H,30,31)/f/h30H

InChI_3D 1S/C25H31F2NO4/c1-25(2,13-17-9-18-5-3-4-6-19(18)10-17)28-14-20(29)15-32-22-12-16(7-8-23(30)31)11-21(26)24(22)27/h3-6,11-12,17,20,28-29H,7-10,13-15H2,1-2H3,(H,30,31)/t20-/m1/s1

AuxInfo 1/1/N:17,18,1,2,3,4,19,20,14,15,6,5,21,22,23,9,16,7,8,24,11,10,13,12,25,31,32,26,29,27,28,30/E:(1,2)(3,4)(5,6)(9,10)(18,19)(30,31)/F:17,18,1,2,3,4,19,20,14,15,6,5,21,22,23,9,16,7,8,24,11,10,13,12,25,31,32,26,29,28,27,30/E:(1,2)(3,4)(5,6)(9,10)(18,19)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5s6;s5;d6;d10s11;;s7;s8;s14s15;;;s9;s13s19;s16;;;s22s23;s17s18s21;s22s25;d13;s13;s24;s10s23;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s28;s29;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;5.54,7.5823,0;3.8915,8.1232,0;1.736,0,0;1.736,-1.0071,0;4.8709,8.3254,0;5.2267,6.6272,0;3.5781,7.1681,0;4.2441,6.4152,0;5.8061,11.1759,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;5.9985,.5936,0;6.0724,2.0059,0;5.1826,9.2756,0;5.4944,10.2258,0;4.5862,.6675,0;4.969,3.0308,0;5.5869,4.933,0;5.278,3.9819,0;5.3293,1.3367,0;4.6601,2.0798,0;6.7848,11.381,0;5.1391,11.921,0;4.3269,4.2909,0;5.8959,5.8841,0;2.5988,6.9658,0;3.9324,5.4651,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;6.0293,7.6856,0;3.5585,8.4962,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.6574,-.8382,0;6.37,.9282,0;5.6269,.259,0;6.3331,.222,0;6.407,1.6343,0;5.7378,2.3774,0;6.4439,2.3405,0;4.7075,9.4315,0;5.6577,9.1197,0;5.9694,10.0699,0;5.0193,10.3816,0;4.9208,.2959,0;4.2516,1.039,0;5.4446,2.8764,0;4.4935,3.1853,0;6.0625,4.7785,0;5.1114,5.0875,0;5.7535,3.8275,0;4.171,1.9758,0;5.295,12.3961,0;3.9554,3.9563,0;

Duplicates DB05255_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05255_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05255_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05255_p0.sdf

Formula	C₂₅H₃₁F₂NO₄
MW	447.52
InChIKey	FQJISUPNMFRIFZ-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.47
logP	4.2859
PSA	78.79
MR	118.998
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-245.77509
PM7_Total_Energy_ev	-5788.27537
PM7_Electronic_Energy_ev	-51437.81515
PM7_Dipole_Debye	4.73508
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.964
PM7_LUMO_Energy_ev	-0.516
PM7_COSMO_Area_square_ang	431.28
PM7_COSMO_Volue_cubic_ang	563.69
PM7_Electron_Affinity_ev	0.516
PM7_Ionization_Energy_ev	8.964
PM7_Energy_Gap_ev	8.448
PM7_Global_Hardness_ev	4.224
PM7_Global_Softness_ev	0.23674242424242425
PM7_Chemical_Potential_ev	-4.74
PM7_Electronigativity_ev	4.74
PM7_Back_Donation_Energy_ev	-1.056
PM7_Electrophilicity_ev	2.6595170454545456
OPENEYE_Name	3-[3,4-difluoro-5-[(2~{R})-2-hydroxy-3-[(2-indan-2-yl-1,1-dimethyl-ethyl)amino]propoxy]phenyl]propanoic acid
SMILES	c1ccc2c(c1)CC(C2)CC(C)(C)NCC(COc3cc(cc(c3F)F)CCC(=O)O)O
Canonical_SMILES	O[C@@H](COc1cc(CCC(=O)O)cc(c1F)F)CNC(CC1Cc2c(C1)cccc2)(C)C
InChI	1/C25H31F2NO4/c1-25(2,13-17-9-18-5-3-4-6-19(18)10-17)28-14-20(29)15-32-22-12-16(7-8-23(30)31)11-21(26)24(22)27/h3-6,11-12,17,20,28-29H,7-10,13-15H2,1-2H3,(H,30,31)/f/h30H
InChI_3D	1S/C25H31F2NO4/c1-25(2,13-17-9-18-5-3-4-6-19(18)10-17)28-14-20(29)15-32-22-12-16(7-8-23(30)31)11-21(26)24(22)27/h3-6,11-12,17,20,28-29H,7-10,13-15H2,1-2H3,(H,30,31)/t20-/m1/s1
AuxInfo	1/1/N:17,18,1,2,3,4,19,20,14,15,6,5,21,22,23,9,16,7,8,24,11,10,13,12,25,31,32,26,29,27,28,30/E:(1,2)(3,4)(5,6)(9,10)(18,19)(30,31)/F:17,18,1,2,3,4,19,20,14,15,6,5,21,22,23,9,16,7,8,24,11,10,13,12,25,31,32,26,29,28,27,30/E:(1,2)(3,4)(5,6)(9,10)(18,19)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5s6;s5;d6;d10s11;;s7;s8;s14s15;;;s9;s13s19;s16;;;s22s23;s17s18s21;s22s25;d13;s13;s24;s10s23;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s28;s29;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;5.54,7.5823,0;3.8915,8.1232,0;1.736,0,0;1.736,-1.0071,0;4.8709,8.3254,0;5.2267,6.6272,0;3.5781,7.1681,0;4.2441,6.4152,0;5.8061,11.1759,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;5.9985,.5936,0;6.0724,2.0059,0;5.1826,9.2756,0;5.4944,10.2258,0;4.5862,.6675,0;4.969,3.0308,0;5.5869,4.933,0;5.278,3.9819,0;5.3293,1.3367,0;4.6601,2.0798,0;6.7848,11.381,0;5.1391,11.921,0;4.3269,4.2909,0;5.8959,5.8841,0;2.5988,6.9658,0;3.9324,5.4651,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;6.0293,7.6856,0;3.5585,8.4962,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.6574,-.8382,0;6.37,.9282,0;5.6269,.259,0;6.3331,.222,0;6.407,1.6343,0;5.7378,2.3774,0;6.4439,2.3405,0;4.7075,9.4315,0;5.6577,9.1197,0;5.9694,10.0699,0;5.0193,10.3816,0;4.9208,.2959,0;4.2516,1.039,0;5.4446,2.8764,0;4.4935,3.1853,0;6.0625,4.7785,0;5.1114,5.0875,0;5.7535,3.8275,0;4.171,1.9758,0;5.295,12.3961,0;3.9554,3.9563,0;
Duplicates	DB05255_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05255_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05255_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05255_p0.sdf