CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12100_p0 (9834)

Formula C₂₅H₃₀F₂N₂O₄

MW 460.52

InChIKey SFYAXIFVXBKRPK-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 15

Unbranched_Chain 10

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.68

logP 4.6166

PSA 94.58

MR 124.341

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -219.14228

PM7_Total_Energy_ev -5960.64835

PM7_Electronic_Energy_ev -44769.457

PM7_Dipole_Debye 3.30187

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.189

PM7_LUMO_Energy_ev -1.244

PM7_COSMO_Area_square_ang 501.73

PM7_COSMO_Volue_cubic_ang 550.12

PM7_Electron_Affinity_ev 1.244

PM7_Ionization_Energy_ev 9.189

PM7_Energy_Gap_ev 7.945

PM7_Global_Hardness_ev 3.9725

PM7_Global_Softness_ev 0.2517306482064191

PM7_Chemical_Potential_ev -5.2165

PM7_Electronigativity_ev 5.2165

PM7_Back_Donation_Energy_ev -0.993125

PM7_Electrophilicity_ev 3.4250311202013846

OPENEYE_Name 5-[(1~{R})-2-[6-(2,2-difluoro-2-phenyl-ethoxy)hexylamino]-1-hydroxy-ethyl]-8-hydroxy-1~{H}-quinolin-2-one

SMILES c1ccc(cc1)C(COCCCCCCNCC(c2ccc(c3c2ccc(=O)[nH]3)O)O)(F)F

Canonical_SMILES O=c1ccc2c([nH]1)c(O)ccc2[C@H](CNCCCCCCOCC(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)/f/h29H

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)/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:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:11.2816,-9.4934,0;11.2835,-8.4933,0;10.4176,-9.9968,0;10.4124,-7.9917,0;9.5465,-9.4952,0;;0,1.0089,0;1.7371,0,0;9.5395,-8.49,0;.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;3.4736,-4.9965,0;4.3401,-5.4956,0;2.607,-4.4974,0;5.2067,-5.9947,0;1.7405,-3.9984,0;.8728,-2.4993,0;6.0733,-6.4937,0;7.8064,-7.4919,0;.8718,-1.4993,0;8.6729,-7.991,0;2.6125,1.5125,0;.8739,-3.4993,0;4.3535,1.4968,0;.8707,2.5185,0;-.1282,-1.5004,0;6.9398,-6.9928,0;9.172,-7.1244,0;8.1739,-8.8575,0;11.7149,-9.7429,0;11.7166,-8.2435,0;10.4188,-10.4968,0;10.4133,-7.4917,0;9.1145,-9.7469,0;-.4326,-.2506,0;-.4338,1.2576,0;2.6011,-1.0053,0;3.9121,-.2597,0;3.7231,-4.5632,0;3.224,-5.4298,0;4.0906,-5.9289,0;4.5897,-5.0623,0;2.8566,-4.0642,0;2.3575,-4.9307,0;4.9572,-6.4279,0;5.4562,-5.5614,0;1.99,-3.5651,0;1.4909,-4.4317,0;.3728,-2.4998,0;1.3728,-2.4988,0;5.8237,-6.927,0;6.3228,-6.0605,0;8.0559,-7.0586,0;7.5568,-7.9252,0;1.3718,-1.4988,0;2.614,2.0125,0;.4412,-3.7498,0;.4377,2.7685,0;-.3778,-1.9336,0;

Duplicates DB12100_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12100_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12100_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12100_p0.sdf

Formula	C₂₅H₃₀F₂N₂O₄
MW	460.52
InChIKey	SFYAXIFVXBKRPK-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	15
Unbranched_Chain	10
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.68
logP	4.6166
PSA	94.58
MR	124.341
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-219.14228
PM7_Total_Energy_ev	-5960.64835
PM7_Electronic_Energy_ev	-44769.457
PM7_Dipole_Debye	3.30187
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.189
PM7_LUMO_Energy_ev	-1.244
PM7_COSMO_Area_square_ang	501.73
PM7_COSMO_Volue_cubic_ang	550.12
PM7_Electron_Affinity_ev	1.244
PM7_Ionization_Energy_ev	9.189
PM7_Energy_Gap_ev	7.945
PM7_Global_Hardness_ev	3.9725
PM7_Global_Softness_ev	0.2517306482064191
PM7_Chemical_Potential_ev	-5.2165
PM7_Electronigativity_ev	5.2165
PM7_Back_Donation_Energy_ev	-0.993125
PM7_Electrophilicity_ev	3.4250311202013846
OPENEYE_Name	5-[(1~{R})-2-[6-(2,2-difluoro-2-phenyl-ethoxy)hexylamino]-1-hydroxy-ethyl]-8-hydroxy-1~{H}-quinolin-2-one
SMILES	c1ccc(cc1)C(COCCCCCCNCC(c2ccc(c3c2ccc(=O)[nH]3)O)O)(F)F
Canonical_SMILES	O=c1ccc2c([nH]1)c(O)ccc2[C@H](CNCCCCCCOCC(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)/f/h29H
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)/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:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:11.2816,-9.4934,0;11.2835,-8.4933,0;10.4176,-9.9968,0;10.4124,-7.9917,0;9.5465,-9.4952,0;;0,1.0089,0;1.7371,0,0;9.5395,-8.49,0;.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;3.4736,-4.9965,0;4.3401,-5.4956,0;2.607,-4.4974,0;5.2067,-5.9947,0;1.7405,-3.9984,0;.8728,-2.4993,0;6.0733,-6.4937,0;7.8064,-7.4919,0;.8718,-1.4993,0;8.6729,-7.991,0;2.6125,1.5125,0;.8739,-3.4993,0;4.3535,1.4968,0;.8707,2.5185,0;-.1282,-1.5004,0;6.9398,-6.9928,0;9.172,-7.1244,0;8.1739,-8.8575,0;11.7149,-9.7429,0;11.7166,-8.2435,0;10.4188,-10.4968,0;10.4133,-7.4917,0;9.1145,-9.7469,0;-.4326,-.2506,0;-.4338,1.2576,0;2.6011,-1.0053,0;3.9121,-.2597,0;3.7231,-4.5632,0;3.224,-5.4298,0;4.0906,-5.9289,0;4.5897,-5.0623,0;2.8566,-4.0642,0;2.3575,-4.9307,0;4.9572,-6.4279,0;5.4562,-5.5614,0;1.99,-3.5651,0;1.4909,-4.4317,0;.3728,-2.4998,0;1.3728,-2.4988,0;5.8237,-6.927,0;6.3228,-6.0605,0;8.0559,-7.0586,0;7.5568,-7.9252,0;1.3718,-1.4988,0;2.614,2.0125,0;.4412,-3.7498,0;.4377,2.7685,0;-.3778,-1.9336,0;
Duplicates	DB12100_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12100_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12100_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12100_p0.sdf