CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04861_s0_p7 (5208)

Formula C₂₂H₂₆F₂NO₄

MW 406.45

InChIKey KOHIRBRYDXPAMZ-DBBGJKQDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.43

logP 1.3374

PSA 75.53

MR 104.599

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.65024

PM7_Total_Energy_ev -5345.51844

PM7_Electronic_Energy_ev -40595.8546

PM7_Dipole_Debye 9.4627

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.445

PM7_LUMO_Energy_ev -3.741

PM7_COSMO_Area_square_ang 419.56

PM7_COSMO_Volue_cubic_ang 474.38

PM7_Electron_Affinity_ev 3.741

PM7_Ionization_Energy_ev 11.445

PM7_Energy_Gap_ev 7.704

PM7_Global_Hardness_ev 3.852

PM7_Global_Softness_ev 0.25960539979231567

PM7_Chemical_Potential_ev -7.593

PM7_Electronigativity_ev 7.593

PM7_Back_Donation_Energy_ev -0.963

PM7_Electrophilicity_ev 7.48359929906542

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

SMILES c1cc(cc2c1OC(CC2)C(C[NH2+]CC(C3CCc4cc(ccc4O3)F)O)O)F

Canonical_SMILES O[C@H]([C@@H]1CCc2c(O1)ccc(c2)F)C[NH2+]C[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/p+1/fC22H26F2NO4/h25H/q+1

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/p+1/t17-,18+,21-,22-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCN+OOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:.868,1.5138,0;8.6708,7.5338,0;0,1.0057,0;9.5388,8.0419,0;.868,-.4978,0;8.6708,9.5454,0;1.736,-.0012,0;7.8028,9.0488,0;1.7374,1.0057,0;7.8014,8.0419,0;;9.5388,9.0476,0;2.6026,-.5032,0;6.9362,9.5508,0;3.4761,-.0036,0;6.0627,9.0512,0;3.4774,1.0034,0;6.0614,8.0442,0;4.4249,3.585,0;5.114,5.4626,0;4.0803,2.6462,0;5.4585,6.4013,0;4.7694,4.5238,0;2.6052,1.5109,0;6.9336,7.5367,0;5.0191,2.3017,0;4.5197,6.7459,0;-.8653,-.5013,0;10.4041,9.5488,0;.8678,2.0138,0;8.671,7.0338,0;-.4338,1.2544,0;9.9726,7.7932,0;.8677,-.9978,0;8.6711,10.0454,0;2.9228,-.8872,0;2.2803,-.8855,0;6.6161,9.9348,0;7.2585,9.9331,0;3.9687,.0821,0;3.6456,-.474,0;5.5701,8.9655,0;5.8932,9.5216,0;3.9696,.9156,0;5.5692,8.132,0;4.8943,3.4128,0;3.9555,3.7573,0;4.6446,5.6348,0;5.5833,5.2903,0;3.611,2.8185,0;5.9279,6.2291,0;5.2388,4.3515,0;5.1046,1.8091,0;4.4342,7.2385,0;4.3,4.6961,0;

Duplicates DB04861_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04861_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04861_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04861_s0_p7.sdf

Formula	C₂₂H₂₆F₂NO₄
MW	406.45
InChIKey	KOHIRBRYDXPAMZ-DBBGJKQDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.43
logP	1.3374
PSA	75.53
MR	104.599
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.65024
PM7_Total_Energy_ev	-5345.51844
PM7_Electronic_Energy_ev	-40595.8546
PM7_Dipole_Debye	9.4627
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.445
PM7_LUMO_Energy_ev	-3.741
PM7_COSMO_Area_square_ang	419.56
PM7_COSMO_Volue_cubic_ang	474.38
PM7_Electron_Affinity_ev	3.741
PM7_Ionization_Energy_ev	11.445
PM7_Energy_Gap_ev	7.704
PM7_Global_Hardness_ev	3.852
PM7_Global_Softness_ev	0.25960539979231567
PM7_Chemical_Potential_ev	-7.593
PM7_Electronigativity_ev	7.593
PM7_Back_Donation_Energy_ev	-0.963
PM7_Electrophilicity_ev	7.48359929906542
OPENEYE_Name	[(2~{S})-2-[(2~{S})-6-fluorochroman-2-yl]-2-hydroxy-ethyl]-[(2~{R})-2-[(2~{S})-6-fluorochroman-2-yl]-2-hydroxy-ethyl]ammonium
SMILES	c1cc(cc2c1OC(CC2)C(C[NH2+]CC(C3CCc4cc(ccc4O3)F)O)O)F
Canonical_SMILES	O[C@H]([C@@H]1CCc2c(O1)ccc(c2)F)C[NH2+]C[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/p+1/fC22H26F2NO4/h25H/q+1
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/p+1/t17-,18+,21-,22-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCN+OOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:.868,1.5138,0;8.6708,7.5338,0;0,1.0057,0;9.5388,8.0419,0;.868,-.4978,0;8.6708,9.5454,0;1.736,-.0012,0;7.8028,9.0488,0;1.7374,1.0057,0;7.8014,8.0419,0;;9.5388,9.0476,0;2.6026,-.5032,0;6.9362,9.5508,0;3.4761,-.0036,0;6.0627,9.0512,0;3.4774,1.0034,0;6.0614,8.0442,0;4.4249,3.585,0;5.114,5.4626,0;4.0803,2.6462,0;5.4585,6.4013,0;4.7694,4.5238,0;2.6052,1.5109,0;6.9336,7.5367,0;5.0191,2.3017,0;4.5197,6.7459,0;-.8653,-.5013,0;10.4041,9.5488,0;.8678,2.0138,0;8.671,7.0338,0;-.4338,1.2544,0;9.9726,7.7932,0;.8677,-.9978,0;8.6711,10.0454,0;2.9228,-.8872,0;2.2803,-.8855,0;6.6161,9.9348,0;7.2585,9.9331,0;3.9687,.0821,0;3.6456,-.474,0;5.5701,8.9655,0;5.8932,9.5216,0;3.9696,.9156,0;5.5692,8.132,0;4.8943,3.4128,0;3.9555,3.7573,0;4.6446,5.6348,0;5.5833,5.2903,0;3.611,2.8185,0;5.9279,6.2291,0;5.2388,4.3515,0;5.1046,1.8091,0;4.4342,7.2385,0;4.3,4.6961,0;
Duplicates	DB04861_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04861_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04861_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04861_s0_p7.sdf