CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09184_p7 (8825)

Formula C₁₈H₂₇FNO₄

MW 340.42

InChIKey CPBHSHYQQLFAPW-YQVZYHPHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1

logP 2.0659

PSA 64.53

MR 92.7492

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.72072

PM7_Total_Energy_ev -4401.25916

PM7_Electronic_Energy_ev -36123.5035

PM7_Dipole_Debye 15.8047

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.512

PM7_LUMO_Energy_ev -3.867

PM7_COSMO_Area_square_ang 339.22

PM7_COSMO_Volue_cubic_ang 416.22

PM7_Electron_Affinity_ev 3.867

PM7_Ionization_Energy_ev 11.512

PM7_Energy_Gap_ev 7.645

PM7_Global_Hardness_ev 3.8225

PM7_Global_Softness_ev 0.2616088947024199

PM7_Chemical_Potential_ev -7.6895

PM7_Electronigativity_ev 7.6895

PM7_Back_Donation_Energy_ev -0.955625

PM7_Electrophilicity_ev 7.7342590255068675

OPENEYE_Name (1~{R})-2-(5-fluoro-2-methoxy-phenyl)-1-[(2~{S})-morpholin-4-ium-2-yl]-1-tetrahydropyran-4-yl-ethanol

SMILES c1cc(cc(c1OC)CC(C2CCOCC2)(C3C[NH2+]CCO3)O)F

Canonical_SMILES COc1ccc(cc1C[C@]([C@@H]1C[NH2+]CCO1)(C1CCOCC1)O)F

InChI 1/C18H26FNO4/c1-22-16-3-2-15(19)10-13(16)11-18(21,14-4-7-23-8-5-14)17-12-20-6-9-24-17/h2-3,10,14,17,20-21H,4-9,11-12H2,1H3/p+1/fC18H27FNO4/h20H/q+1

InChI_3D 1S/C18H26FNO4/c1-22-16-3-2-15(19)10-13(16)11-18(21,14-4-7-23-8-5-14)17-12-20-6-9-24-17/h2-3,10,14,17,20-21H,4-9,11-12H2,1H3/p+1/t17-,18+/m0/s1

AuxInfo 1/1/N:16,2,1,7,8,9,11,12,13,3,17,10,4,14,6,5,15,18,24,19,22,23,20,21/E:(4,5)(7,8)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCN+OOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;;s7;s8;s9;s7s8;s10;;s4;s14s15s17;s9s10;s11s12;s13s15;s18;s5s16;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s19;s22;s19;/rC:5.9261,2.2529,0;6.0982,1.2625,0;4.3888,.9655,0;4.2167,1.9559,0;4.9862,2.5945,0;5.3304,.6138,0;3.5938,5.0504,0;1.9605,4.465,0;;1.735,0,0;3.2546,5.9967,0;1.6213,5.4113,0;0,1.0052,0;2.945,4.2894,0;1.735,1.0052,0;5.5826,4.2207,0;3.2783,2.3016,0;2.34,2.6473,0;.8675,-.4975,0;2.2667,6.1819,0;.8675,1.5129,0;1.4017,2.993,0;4.815,3.5798,0;5.5016,-.3714,0;6.3094,2.5739,0;6.5681,1.0918,0;4.004,.6462,0;3.9125,4.6652,0;4.0282,5.2979,0;1.4678,4.3801,0;1.959,3.965,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;3.7476,6.0801,0;3.259,6.4967,0;1.3003,5.7946,0;1.1876,5.1625,0;-.4922,.9174,0;-.1729,1.4744,0;3.3765,4.0369,0;2.2272,.9174,0;5.2622,4.6045,0;5.9031,3.8368,0;5.9665,4.5411,0;3.1055,1.8324,0;3.4512,2.7708,0;1.1885,-.8808,0;1.0174,2.6731,0;.5465,-.8808,0;

Duplicates DB09184_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09184_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09184_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09184_p7.sdf

Formula	C₁₈H₂₇FNO₄
MW	340.42
InChIKey	CPBHSHYQQLFAPW-YQVZYHPHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1
logP	2.0659
PSA	64.53
MR	92.7492
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.72072
PM7_Total_Energy_ev	-4401.25916
PM7_Electronic_Energy_ev	-36123.5035
PM7_Dipole_Debye	15.8047
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.512
PM7_LUMO_Energy_ev	-3.867
PM7_COSMO_Area_square_ang	339.22
PM7_COSMO_Volue_cubic_ang	416.22
PM7_Electron_Affinity_ev	3.867
PM7_Ionization_Energy_ev	11.512
PM7_Energy_Gap_ev	7.645
PM7_Global_Hardness_ev	3.8225
PM7_Global_Softness_ev	0.2616088947024199
PM7_Chemical_Potential_ev	-7.6895
PM7_Electronigativity_ev	7.6895
PM7_Back_Donation_Energy_ev	-0.955625
PM7_Electrophilicity_ev	7.7342590255068675
OPENEYE_Name	(1~{R})-2-(5-fluoro-2-methoxy-phenyl)-1-[(2~{S})-morpholin-4-ium-2-yl]-1-tetrahydropyran-4-yl-ethanol
SMILES	c1cc(cc(c1OC)CC(C2CCOCC2)(C3C[NH2+]CCO3)O)F
Canonical_SMILES	COc1ccc(cc1C[C@]([C@@H]1C[NH2+]CCO1)(C1CCOCC1)O)F
InChI	1/C18H26FNO4/c1-22-16-3-2-15(19)10-13(16)11-18(21,14-4-7-23-8-5-14)17-12-20-6-9-24-17/h2-3,10,14,17,20-21H,4-9,11-12H2,1H3/p+1/fC18H27FNO4/h20H/q+1
InChI_3D	1S/C18H26FNO4/c1-22-16-3-2-15(19)10-13(16)11-18(21,14-4-7-23-8-5-14)17-12-20-6-9-24-17/h2-3,10,14,17,20-21H,4-9,11-12H2,1H3/p+1/t17-,18+/m0/s1
AuxInfo	1/1/N:16,2,1,7,8,9,11,12,13,3,17,10,4,14,6,5,15,18,24,19,22,23,20,21/E:(4,5)(7,8)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCN+OOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;;s7;s8;s9;s7s8;s10;;s4;s14s15s17;s9s10;s11s12;s13s15;s18;s5s16;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s19;s22;s19;/rC:5.9261,2.2529,0;6.0982,1.2625,0;4.3888,.9655,0;4.2167,1.9559,0;4.9862,2.5945,0;5.3304,.6138,0;3.5938,5.0504,0;1.9605,4.465,0;;1.735,0,0;3.2546,5.9967,0;1.6213,5.4113,0;0,1.0052,0;2.945,4.2894,0;1.735,1.0052,0;5.5826,4.2207,0;3.2783,2.3016,0;2.34,2.6473,0;.8675,-.4975,0;2.2667,6.1819,0;.8675,1.5129,0;1.4017,2.993,0;4.815,3.5798,0;5.5016,-.3714,0;6.3094,2.5739,0;6.5681,1.0918,0;4.004,.6462,0;3.9125,4.6652,0;4.0282,5.2979,0;1.4678,4.3801,0;1.959,3.965,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;3.7476,6.0801,0;3.259,6.4967,0;1.3003,5.7946,0;1.1876,5.1625,0;-.4922,.9174,0;-.1729,1.4744,0;3.3765,4.0369,0;2.2272,.9174,0;5.2622,4.6045,0;5.9031,3.8368,0;5.9665,4.5411,0;3.1055,1.8324,0;3.4512,2.7708,0;1.1885,-.8808,0;1.0174,2.6731,0;.5465,-.8808,0;
Duplicates	DB09184_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09184_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09184_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09184_p7.sdf