CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12100_p7 (9835)

Formula C₂₅H₃₁F₂N₂O₄

MW 461.53

InChIKey SFYAXIFVXBKRPK-FVOYKXCZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 15

Unbranched_Chain 10

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.68

logP 3.1995

PSA 99.16

MR 125.599

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.63091

PM7_Total_Energy_ev -5967.90332

PM7_Electronic_Energy_ev -45472.28051

PM7_Dipole_Debye 14.61705

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.351

PM7_LUMO_Energy_ev -3.923

PM7_COSMO_Area_square_ang 503.46

PM7_COSMO_Volue_cubic_ang 554.23

PM7_Electron_Affinity_ev 3.923

PM7_Ionization_Energy_ev 11.351

PM7_Energy_Gap_ev 7.428

PM7_Global_Hardness_ev 3.714

PM7_Global_Softness_ev 0.2692514808831449

PM7_Chemical_Potential_ev -7.637

PM7_Electronigativity_ev 7.637

PM7_Back_Donation_Energy_ev -0.9285

PM7_Electrophilicity_ev 7.851880586968228

OPENEYE_Name 6-(2,2-difluoro-2-phenyl-ethoxy)hexyl-[(2~{R})-2-hydroxy-2-(8-hydroxy-2-oxo-1~{H}-quinolin-5-yl)ethyl]ammonium

SMILES c1ccc(cc1)C(COCCCCCC[NH2+]CC(c2ccc(c3c2ccc(=O)[nH]3)O)O)(F)F

Canonical_SMILES O=c1ccc2c([nH]1)c(O)ccc2[C@H](C[NH2+]CCCCCCOCC(c1ccccc1)(F)F)O

InChI 1/C25H30F2N2O4/c26-25(27,18-8-4-3-5-9-18)17-33-15-7-2-1-6-14-28-16-22(31)19-10-12-21(30)24-20(19)11-13-23(32)29-24/h3-5,8-13,22,28,30-31H,1-2,6-7,14-17H2,(H,29,32)/p+1/fC25H31F2N2O4/h28-29H/q+1

InChI_3D 1S/C25H30F2N2O4/c26-25(27,18-8-4-3-5-9-18)17-33-15-7-2-1-6-14-28-16-22(31)19-10-12-21(30)24-20(19)11-13-23(32)29-24/h3-5,8-13,22,28,30-31H,1-2,6-7,14-17H2,(H,29,32)/p+1/t22-/m0/s1

AuxInfo 1/1/N:16,17,1,2,3,18,19,4,5,6,13,7,14,20,22,21,23,9,10,8,12,24,15,11,25,32,33,27,26,29,30,28,31/E:(4,5)(8,9)(26,27)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;s8;d13;s14;;s16;s16;s17;s18;;s19;;s10s21;s9s23;s11s15;s20s21;d15;s12;s24;s22s23;s25;s25;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s27;s29;s30;s27;/rC:.8867,-15.5097,0;1.7537,-15.0113,0;.0187,-15.0131,0;1.7526,-14.0061,0;.0176,-14.0079,0;;0,1.0089,0;1.7371,0,0;.8846,-13.4993,0;.8707,-.4993,0;1.7414,1.0089,0;.8707,1.5185,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;.8771,-6.4993,0;.8782,-7.4993,0;.876,-5.4993,0;.8793,-8.4993,0;.875,-4.4993,0;.8728,-2.4993,0;.8803,-9.4993,0;.8825,-11.4993,0;.8718,-1.4993,0;.8835,-12.4993,0;2.6125,1.5125,0;.8739,-3.4993,0;4.3535,1.4968,0;.8707,2.5185,0;-.1282,-1.5004,0;.8814,-10.4993,0;1.8835,-12.4982,0;-.1165,-12.5004,0;.8873,-16.0097,0;2.1866,-15.2614,0;-.4137,-15.2642,0;2.1861,-13.7569,0;-.4164,-13.7597,0;-.4326,-.2506,0;-.4338,1.2576,0;2.6011,-1.0053,0;3.9121,-.2597,0;1.3771,-6.4988,0;.3771,-6.4998,0;.3782,-7.4998,0;1.3782,-7.4988,0;1.376,-5.4988,0;.376,-5.4998,0;.3793,-8.4998,0;1.3793,-8.4988,0;1.375,-4.4988,0;.375,-4.4998,0;.3728,-2.4998,0;1.3728,-2.4988,0;.3803,-9.4998,0;1.3803,-9.4988,0;1.3825,-11.4988,0;.3825,-11.4998,0;1.3718,-1.4988,0;2.614,2.0125,0;1.3739,-3.4988,0;.4377,2.7685,0;-.3778,-1.9336,0;.3739,-3.4998,0;

Duplicates DB12100_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12100_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12100_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12100_p7.sdf

Formula	C₂₅H₃₁F₂N₂O₄
MW	461.53
InChIKey	SFYAXIFVXBKRPK-FVOYKXCZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	15
Unbranched_Chain	10
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.68
logP	3.1995
PSA	99.16
MR	125.599
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.63091
PM7_Total_Energy_ev	-5967.90332
PM7_Electronic_Energy_ev	-45472.28051
PM7_Dipole_Debye	14.61705
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.351
PM7_LUMO_Energy_ev	-3.923
PM7_COSMO_Area_square_ang	503.46
PM7_COSMO_Volue_cubic_ang	554.23
PM7_Electron_Affinity_ev	3.923
PM7_Ionization_Energy_ev	11.351
PM7_Energy_Gap_ev	7.428
PM7_Global_Hardness_ev	3.714
PM7_Global_Softness_ev	0.2692514808831449
PM7_Chemical_Potential_ev	-7.637
PM7_Electronigativity_ev	7.637
PM7_Back_Donation_Energy_ev	-0.9285
PM7_Electrophilicity_ev	7.851880586968228
OPENEYE_Name	6-(2,2-difluoro-2-phenyl-ethoxy)hexyl-[(2~{R})-2-hydroxy-2-(8-hydroxy-2-oxo-1~{H}-quinolin-5-yl)ethyl]ammonium
SMILES	c1ccc(cc1)C(COCCCCCC[NH2+]CC(c2ccc(c3c2ccc(=O)[nH]3)O)O)(F)F
Canonical_SMILES	O=c1ccc2c([nH]1)c(O)ccc2[C@H](C[NH2+]CCCCCCOCC(c1ccccc1)(F)F)O
InChI	1/C25H30F2N2O4/c26-25(27,18-8-4-3-5-9-18)17-33-15-7-2-1-6-14-28-16-22(31)19-10-12-21(30)24-20(19)11-13-23(32)29-24/h3-5,8-13,22,28,30-31H,1-2,6-7,14-17H2,(H,29,32)/p+1/fC25H31F2N2O4/h28-29H/q+1
InChI_3D	1S/C25H30F2N2O4/c26-25(27,18-8-4-3-5-9-18)17-33-15-7-2-1-6-14-28-16-22(31)19-10-12-21(30)24-20(19)11-13-23(32)29-24/h3-5,8-13,22,28,30-31H,1-2,6-7,14-17H2,(H,29,32)/p+1/t22-/m0/s1
AuxInfo	1/1/N:16,17,1,2,3,18,19,4,5,6,13,7,14,20,22,21,23,9,10,8,12,24,15,11,25,32,33,27,26,29,30,28,31/E:(4,5)(8,9)(26,27)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;s8;d13;s14;;s16;s16;s17;s18;;s19;;s10s21;s9s23;s11s15;s20s21;d15;s12;s24;s22s23;s25;s25;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s27;s29;s30;s27;/rC:.8867,-15.5097,0;1.7537,-15.0113,0;.0187,-15.0131,0;1.7526,-14.0061,0;.0176,-14.0079,0;;0,1.0089,0;1.7371,0,0;.8846,-13.4993,0;.8707,-.4993,0;1.7414,1.0089,0;.8707,1.5185,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;.8771,-6.4993,0;.8782,-7.4993,0;.876,-5.4993,0;.8793,-8.4993,0;.875,-4.4993,0;.8728,-2.4993,0;.8803,-9.4993,0;.8825,-11.4993,0;.8718,-1.4993,0;.8835,-12.4993,0;2.6125,1.5125,0;.8739,-3.4993,0;4.3535,1.4968,0;.8707,2.5185,0;-.1282,-1.5004,0;.8814,-10.4993,0;1.8835,-12.4982,0;-.1165,-12.5004,0;.8873,-16.0097,0;2.1866,-15.2614,0;-.4137,-15.2642,0;2.1861,-13.7569,0;-.4164,-13.7597,0;-.4326,-.2506,0;-.4338,1.2576,0;2.6011,-1.0053,0;3.9121,-.2597,0;1.3771,-6.4988,0;.3771,-6.4998,0;.3782,-7.4998,0;1.3782,-7.4988,0;1.376,-5.4988,0;.376,-5.4998,0;.3793,-8.4998,0;1.3793,-8.4988,0;1.375,-4.4988,0;.375,-4.4998,0;.3728,-2.4998,0;1.3728,-2.4988,0;.3803,-9.4998,0;1.3803,-9.4988,0;1.3825,-11.4988,0;.3825,-11.4998,0;1.3718,-1.4988,0;2.614,2.0125,0;1.3739,-3.4988,0;.4377,2.7685,0;-.3778,-1.9336,0;.3739,-3.4998,0;
Duplicates	DB12100_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12100_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12100_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12100_p7.sdf