CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05255_p7 (5380)

Formula C₂₅H₃₁F₂NO₄

MW 447.52

InChIKey FQJISUPNMFRIFZ-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 66

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 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.18

logP 2.8688

PSA 83.37

MR 120.256

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.71508

PM7_Total_Energy_ev -5788.15086

PM7_Electronic_Energy_ev -52990.42901

PM7_Dipole_Debye 5.89781

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.21

PM7_LUMO_Energy_ev -0.193

PM7_COSMO_Area_square_ang 413.45

PM7_COSMO_Volue_cubic_ang 536.41

PM7_Electron_Affinity_ev 0.193

PM7_Ionization_Energy_ev 9.21

PM7_Energy_Gap_ev 9.017

PM7_Global_Hardness_ev 4.5085

PM7_Global_Softness_ev 0.22180326050792948

PM7_Chemical_Potential_ev -4.7015

PM7_Electronigativity_ev 4.7015

PM7_Back_Donation_Energy_ev -1.127125

PM7_Electrophilicity_ev 2.45138097482533

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

SMILES c1ccc2c(c1)CC(C2)CC(C)(C)[NH2+]CC(COc3cc(cc(c3F)F)CCC(=O)[O-])O

Canonical_SMILES O[C@@H](COc1cc(CCC(=O)O)cc(c1F)F)C[NH2+]C(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/h28H

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)/p+1/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:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCN+OO-OOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;s26;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;3.2761,6.2094,0;2.9203,7.9075,0;1.736,0,0;1.736,-1.0071,0;3.5851,7.1605,0;2.2923,6.0032,0;1.9364,7.7013,0;1.6174,6.7481,0;6.5213,7.7758,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;5.9985,.5936,0;6.0724,2.0059,0;4.5638,7.3656,0;5.5426,7.5707,0;4.5862,.6675,0;3.9909,2.8229,0;2.6525,4.309,0;3.3217,3.5659,0;5.3293,1.3367,0;4.6601,2.0798,0;7.1883,7.0307,0;6.8331,8.726,0;2.5786,2.8968,0;1.9833,5.0521,0;1.2716,8.4484,0;.6387,6.543,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;3.6102,5.8373,0;3.0768,8.3824,0;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;4.4613,7.855,0;4.6664,6.8762,0;5.6451,7.0813,0;5.44,8.0601,0;4.2516,1.039,0;4.9208,.2959,0;4.3625,3.1575,0;3.6194,2.4883,0;2.281,3.9744,0;3.0241,4.6436,0;3.6933,3.9005,0;5.0317,2.4144,0;2.6826,2.4077,0;4.2886,1.7452,0;

Duplicates DB05255_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05255_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05255_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05255_p7.sdf

Formula	C₂₅H₃₁F₂NO₄
MW	447.52
InChIKey	FQJISUPNMFRIFZ-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	66
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	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.18
logP	2.8688
PSA	83.37
MR	120.256
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.71508
PM7_Total_Energy_ev	-5788.15086
PM7_Electronic_Energy_ev	-52990.42901
PM7_Dipole_Debye	5.89781
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.21
PM7_LUMO_Energy_ev	-0.193
PM7_COSMO_Area_square_ang	413.45
PM7_COSMO_Volue_cubic_ang	536.41
PM7_Electron_Affinity_ev	0.193
PM7_Ionization_Energy_ev	9.21
PM7_Energy_Gap_ev	9.017
PM7_Global_Hardness_ev	4.5085
PM7_Global_Softness_ev	0.22180326050792948
PM7_Chemical_Potential_ev	-4.7015
PM7_Electronigativity_ev	4.7015
PM7_Back_Donation_Energy_ev	-1.127125
PM7_Electrophilicity_ev	2.45138097482533
OPENEYE_Name	3-[3,4-difluoro-5-[(2~{R})-2-hydroxy-3-[(2-indan-2-yl-1,1-dimethyl-ethyl)ammonio]propoxy]phenyl]propanoate
SMILES	c1ccc2c(c1)CC(C2)CC(C)(C)[NH2+]CC(COc3cc(cc(c3F)F)CCC(=O)[O-])O
Canonical_SMILES	O[C@@H](COc1cc(CCC(=O)O)cc(c1F)F)C[NH2+]C(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/h28H
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)/p+1/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:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCN+OO-OOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;s26;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;3.2761,6.2094,0;2.9203,7.9075,0;1.736,0,0;1.736,-1.0071,0;3.5851,7.1605,0;2.2923,6.0032,0;1.9364,7.7013,0;1.6174,6.7481,0;6.5213,7.7758,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;5.9985,.5936,0;6.0724,2.0059,0;4.5638,7.3656,0;5.5426,7.5707,0;4.5862,.6675,0;3.9909,2.8229,0;2.6525,4.309,0;3.3217,3.5659,0;5.3293,1.3367,0;4.6601,2.0798,0;7.1883,7.0307,0;6.8331,8.726,0;2.5786,2.8968,0;1.9833,5.0521,0;1.2716,8.4484,0;.6387,6.543,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;3.6102,5.8373,0;3.0768,8.3824,0;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;4.4613,7.855,0;4.6664,6.8762,0;5.6451,7.0813,0;5.44,8.0601,0;4.2516,1.039,0;4.9208,.2959,0;4.3625,3.1575,0;3.6194,2.4883,0;2.281,3.9744,0;3.0241,4.6436,0;3.6933,3.9005,0;5.0317,2.4144,0;2.6826,2.4077,0;4.2886,1.7452,0;
Duplicates	DB05255_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05255_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05255_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05255_p7.sdf