CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04861_s0_p0 (5207)

Formula C₂₂H₂₅F₂NO₄

MW 405.44

InChIKey KOHIRBRYDXPAMZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.43

logP 2.7545

PSA 70.95

MR 103.341

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.40775

PM7_Total_Energy_ev -5337.81309

PM7_Electronic_Energy_ev -39804.92549

PM7_Dipole_Debye 4.47084

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.925

PM7_LUMO_Energy_ev -0.334

PM7_COSMO_Area_square_ang 422.2

PM7_COSMO_Volue_cubic_ang 472.41

PM7_Electron_Affinity_ev 0.334

PM7_Ionization_Energy_ev 8.925

PM7_Energy_Gap_ev 8.591

PM7_Global_Hardness_ev 4.2955

PM7_Global_Softness_ev 0.23280176929344662

PM7_Chemical_Potential_ev -4.6295

PM7_Electronigativity_ev 4.6295

PM7_Back_Donation_Energy_ev -1.073875

PM7_Electrophilicity_ev 2.49473521708765

OPENEYE_Name (1~{S})-1-[(2~{S})-6-fluorochroman-2-yl]-2-[[(2~{R})-2-[(2~{S})-6-fluorochroman-2-yl]-2-hydroxy-ethyl]amino]ethanol

SMILES c1cc(cc2c1OC(CC2)C(CNCC(C3CCc4cc(ccc4O3)F)O)O)F

Canonical_SMILES O[C@H]([C@@H]1CCc2c(O1)ccc(c2)F)CNC[C@H]([C@@H]1CCc2c(O1)ccc(c2)F)O

InChI 1/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2

InChI_3D 1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2/t17-,18+,21-,22-/m0/s1

AuxInfo 1/0/N:13,14,3,4,15,16,1,2,5,6,19,20,7,8,11,12,21,22,9,10,17,18,28,29,23,26,27,24,25/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(26,27)(28,29)/rA:54cCCCCCCCCCCCCCCCCCCCCCCNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s6;s1d7;s2d8;s3d5;s4d6;s7;s8;s13;s14;s15;s16;;;s17s19;s18s20;s19s20;s9s17;s10s18;s21;s22;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s20;s20;s21;s22;s23;s26;s27;/rC:.868,1.5138,0;9.3269,2.6501,0;0,1.0057,0;10.2009,2.1524,0;.868,-.4978,0;11.069,3.6559,0;1.736,-.0012,0;10.2049,4.1593,0;1.7374,1.0057,0;9.3322,3.657,0;;11.0719,2.6552,0;2.6026,-.5032,0;10.2063,5.1608,0;3.4761,-.0036,0;9.3369,5.6674,0;3.4774,1.0034,0;8.4642,5.1651,0;4.4249,3.585,0;5.7547,4.6948,0;4.0803,2.6462,0;6.74,4.8658,0;4.7694,4.5238,0;2.6052,1.5109,0;8.4608,4.156,0;5.0191,2.3017,0;6.569,5.8511,0;-.8653,-.5013,0;11.9386,2.1565,0;.8678,2.0138,0;8.8939,2.3999,0;-.4338,1.2544,0;10.2024,1.6524,0;.8677,-.9978,0;11.5021,3.9056,0;2.9228,-.8872,0;2.2803,-.8855,0;10.3788,5.6301,0;10.6985,5.0728,0;3.9687,.0821,0;3.6456,-.474,0;9.0164,6.0512,0;9.6595,6.0495,0;3.9696,.9156,0;8.2941,5.6353,0;4.8943,3.4128,0;3.9555,3.7573,0;5.6692,5.1874,0;5.8402,4.2022,0;3.611,2.8185,0;6.8255,4.3732,0;4.4491,4.9077,0;5.1046,1.8091,0;6.9528,6.1714,0;

Duplicates DB04861_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04861_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04861_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04861_s0_p0.sdf

Formula	C₂₂H₂₅F₂NO₄
MW	405.44
InChIKey	KOHIRBRYDXPAMZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.43
logP	2.7545
PSA	70.95
MR	103.341
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.40775
PM7_Total_Energy_ev	-5337.81309
PM7_Electronic_Energy_ev	-39804.92549
PM7_Dipole_Debye	4.47084
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.925
PM7_LUMO_Energy_ev	-0.334
PM7_COSMO_Area_square_ang	422.2
PM7_COSMO_Volue_cubic_ang	472.41
PM7_Electron_Affinity_ev	0.334
PM7_Ionization_Energy_ev	8.925
PM7_Energy_Gap_ev	8.591
PM7_Global_Hardness_ev	4.2955
PM7_Global_Softness_ev	0.23280176929344662
PM7_Chemical_Potential_ev	-4.6295
PM7_Electronigativity_ev	4.6295
PM7_Back_Donation_Energy_ev	-1.073875
PM7_Electrophilicity_ev	2.49473521708765
OPENEYE_Name	(1~{S})-1-[(2~{S})-6-fluorochroman-2-yl]-2-[[(2~{R})-2-[(2~{S})-6-fluorochroman-2-yl]-2-hydroxy-ethyl]amino]ethanol
SMILES	c1cc(cc2c1OC(CC2)C(CNCC(C3CCc4cc(ccc4O3)F)O)O)F
Canonical_SMILES	O[C@H]([C@@H]1CCc2c(O1)ccc(c2)F)CNC[C@H]([C@@H]1CCc2c(O1)ccc(c2)F)O
InChI	1/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2
InChI_3D	1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2/t17-,18+,21-,22-/m0/s1
AuxInfo	1/0/N:13,14,3,4,15,16,1,2,5,6,19,20,7,8,11,12,21,22,9,10,17,18,28,29,23,26,27,24,25/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(26,27)(28,29)/rA:54cCCCCCCCCCCCCCCCCCCCCCCNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s6;s1d7;s2d8;s3d5;s4d6;s7;s8;s13;s14;s15;s16;;;s17s19;s18s20;s19s20;s9s17;s10s18;s21;s22;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s20;s20;s21;s22;s23;s26;s27;/rC:.868,1.5138,0;9.3269,2.6501,0;0,1.0057,0;10.2009,2.1524,0;.868,-.4978,0;11.069,3.6559,0;1.736,-.0012,0;10.2049,4.1593,0;1.7374,1.0057,0;9.3322,3.657,0;;11.0719,2.6552,0;2.6026,-.5032,0;10.2063,5.1608,0;3.4761,-.0036,0;9.3369,5.6674,0;3.4774,1.0034,0;8.4642,5.1651,0;4.4249,3.585,0;5.7547,4.6948,0;4.0803,2.6462,0;6.74,4.8658,0;4.7694,4.5238,0;2.6052,1.5109,0;8.4608,4.156,0;5.0191,2.3017,0;6.569,5.8511,0;-.8653,-.5013,0;11.9386,2.1565,0;.8678,2.0138,0;8.8939,2.3999,0;-.4338,1.2544,0;10.2024,1.6524,0;.8677,-.9978,0;11.5021,3.9056,0;2.9228,-.8872,0;2.2803,-.8855,0;10.3788,5.6301,0;10.6985,5.0728,0;3.9687,.0821,0;3.6456,-.474,0;9.0164,6.0512,0;9.6595,6.0495,0;3.9696,.9156,0;8.2941,5.6353,0;4.8943,3.4128,0;3.9555,3.7573,0;5.6692,5.1874,0;5.8402,4.2022,0;3.611,2.8185,0;6.8255,4.3732,0;4.4491,4.9077,0;5.1046,1.8091,0;6.9528,6.1714,0;
Duplicates	DB04861_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04861_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04861_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04861_s0_p0.sdf