CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06454_p7 (5856)

Formula C₂₂H₂₂FN₂O

MW 349.43

InChIKey HKFMQJUJWSFOLY-IJDYFNIYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.25

logP 3.3449

PSA 38.73

MR 101.942

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 139.5399

PM7_Total_Energy_ev -4125.19013

PM7_Electronic_Energy_ev -30578.63468

PM7_Dipole_Debye 4.82372

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.642

PM7_LUMO_Energy_ev -4.413

PM7_COSMO_Area_square_ang 387.82

PM7_COSMO_Volue_cubic_ang 427.55

PM7_Electron_Affinity_ev 4.413

PM7_Ionization_Energy_ev 11.642

PM7_Energy_Gap_ev 7.229

PM7_Global_Hardness_ev 3.6145

PM7_Global_Softness_ev 0.2766634389265459

PM7_Chemical_Potential_ev -8.0275

PM7_Electronigativity_ev 8.0275

PM7_Back_Donation_Energy_ev -0.903625

PM7_Electrophilicity_ev 8.914200615576151

OPENEYE_Name [(2~{R})-chroman-2-yl]methyl-[[5-(4-fluorophenyl)-3-pyridyl]methyl]ammonium

SMILES c1ccc2c(c1)CCC(O2)C[NH2+]Cc3cc(cnc3)c4ccc(cc4)F

Canonical_SMILES Fc1ccc(cc1)c1cncc(c1)C[NH2+]C[C@H]1CCc2c(O1)cccc2

InChI 1/C22H21FN2O/c23-20-8-5-17(6-9-20)19-11-16(12-24-14-19)13-25-15-21-10-7-18-3-1-2-4-22(18)26-21/h1-6,8-9,11-12,14,21,25H,7,10,13,15H2/p+1/fC22H22FN2O/h25H/q+1

InChI_3D 1S/C22H21FN2O/c23-20-8-5-17(6-9-20)19-11-16(12-24-14-19)13-25-15-21-10-7-18-3-1-2-4-22(18)26-21/h1-6,8-9,11-12,14,21,25H,7,10,13,15H2/p+1/t21-/m1/s1

AuxInfo 1/1/N:1,2,5,6,3,4,18,7,8,19,9,11,21,10,22,15,12,14,13,17,20,16,26,23,24,25/E:(5,6)(8,9)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCCCNN+OFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;;;s3d4;d9s10s12;d5;s9d11;d6s14;s7d8;s14;s18;s19;s15;s20;d10s11;s21s22;s16s20;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s21;s21;s22;s22;s24;s24;/rC:5.3664,-5.4818,0;4.3758,-5.3084,0;-1.7284,-1.0038,0;-2.5981,.4975,0;6.0064,-4.7126,0;4.025,-4.3658,0;-2.5982,-1.5076,0;-3.4679,-.0063,0;;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;-.8675,.4975,0;5.6669,-3.772,0;.8675,.4975,0;4.6754,-3.597,0;-3.4724,-1.0115,0;6.3109,-3.005,0;5.9694,-2.0584,0;4.9777,-1.8835,0;1.7328,-.0038,0;3.4634,-1.0063,0;0,2.0104,0;2.5981,-.505,0;4.3274,-2.6551,0;-4.3377,-1.5127,0;5.5387,-5.9512,0;4.056,-5.6928,0;-1.2947,-1.2525,0;-2.5981,.9975,0;6.4989,-4.7991,0;3.5324,-4.2797,0;-2.596,-2.0076,0;-3.9006,.2443,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.7444,-2.7558,0;6.6318,-3.3883,0;5.9699,-1.5584,0;6.4619,-1.9725,0;5.149,-1.4137,0;1.9834,.4289,0;1.4822,-.4364,0;3.2128,-1.4389,0;3.714,-.5736,0;2.8487,-.0724,0;2.3475,-.9377,0;

Duplicates DB06454_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06454_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06454_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06454_p7.sdf

Formula	C₂₂H₂₂FN₂O
MW	349.43
InChIKey	HKFMQJUJWSFOLY-IJDYFNIYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.25
logP	3.3449
PSA	38.73
MR	101.942
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	139.5399
PM7_Total_Energy_ev	-4125.19013
PM7_Electronic_Energy_ev	-30578.63468
PM7_Dipole_Debye	4.82372
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.642
PM7_LUMO_Energy_ev	-4.413
PM7_COSMO_Area_square_ang	387.82
PM7_COSMO_Volue_cubic_ang	427.55
PM7_Electron_Affinity_ev	4.413
PM7_Ionization_Energy_ev	11.642
PM7_Energy_Gap_ev	7.229
PM7_Global_Hardness_ev	3.6145
PM7_Global_Softness_ev	0.2766634389265459
PM7_Chemical_Potential_ev	-8.0275
PM7_Electronigativity_ev	8.0275
PM7_Back_Donation_Energy_ev	-0.903625
PM7_Electrophilicity_ev	8.914200615576151
OPENEYE_Name	[(2~{R})-chroman-2-yl]methyl-[[5-(4-fluorophenyl)-3-pyridyl]methyl]ammonium
SMILES	c1ccc2c(c1)CCC(O2)C[NH2+]Cc3cc(cnc3)c4ccc(cc4)F
Canonical_SMILES	Fc1ccc(cc1)c1cncc(c1)C[NH2+]C[C@H]1CCc2c(O1)cccc2
InChI	1/C22H21FN2O/c23-20-8-5-17(6-9-20)19-11-16(12-24-14-19)13-25-15-21-10-7-18-3-1-2-4-22(18)26-21/h1-6,8-9,11-12,14,21,25H,7,10,13,15H2/p+1/fC22H22FN2O/h25H/q+1
InChI_3D	1S/C22H21FN2O/c23-20-8-5-17(6-9-20)19-11-16(12-24-14-19)13-25-15-21-10-7-18-3-1-2-4-22(18)26-21/h1-6,8-9,11-12,14,21,25H,7,10,13,15H2/p+1/t21-/m1/s1
AuxInfo	1/1/N:1,2,5,6,3,4,18,7,8,19,9,11,21,10,22,15,12,14,13,17,20,16,26,23,24,25/E:(5,6)(8,9)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCCCNN+OFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;;;s3d4;d9s10s12;d5;s9d11;d6s14;s7d8;s14;s18;s19;s15;s20;d10s11;s21s22;s16s20;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s21;s21;s22;s22;s24;s24;/rC:5.3664,-5.4818,0;4.3758,-5.3084,0;-1.7284,-1.0038,0;-2.5981,.4975,0;6.0064,-4.7126,0;4.025,-4.3658,0;-2.5982,-1.5076,0;-3.4679,-.0063,0;;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;-.8675,.4975,0;5.6669,-3.772,0;.8675,.4975,0;4.6754,-3.597,0;-3.4724,-1.0115,0;6.3109,-3.005,0;5.9694,-2.0584,0;4.9777,-1.8835,0;1.7328,-.0038,0;3.4634,-1.0063,0;0,2.0104,0;2.5981,-.505,0;4.3274,-2.6551,0;-4.3377,-1.5127,0;5.5387,-5.9512,0;4.056,-5.6928,0;-1.2947,-1.2525,0;-2.5981,.9975,0;6.4989,-4.7991,0;3.5324,-4.2797,0;-2.596,-2.0076,0;-3.9006,.2443,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.7444,-2.7558,0;6.6318,-3.3883,0;5.9699,-1.5584,0;6.4619,-1.9725,0;5.149,-1.4137,0;1.9834,.4289,0;1.4822,-.4364,0;3.2128,-1.4389,0;3.714,-.5736,0;2.8487,-.0724,0;2.3475,-.9377,0;
Duplicates	DB06454_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06454_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06454_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06454_p7.sdf