CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06454_p0 (5855)

Formula C₂₂H₂₁FN₂O

MW 348.42

InChIKey HKFMQJUJWSFOLY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.59

logP 4.762

PSA 34.15

MR 100.685

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.68249

PM7_Total_Energy_ev -4118.25326

PM7_Electronic_Energy_ev -30334.14502

PM7_Dipole_Debye 1.20493

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.961

PM7_LUMO_Energy_ev -0.762

PM7_COSMO_Area_square_ang 384.27

PM7_COSMO_Volue_cubic_ang 424.56

PM7_Electron_Affinity_ev 0.762

PM7_Ionization_Energy_ev 8.961

PM7_Energy_Gap_ev 8.199

PM7_Global_Hardness_ev 4.0995

PM7_Global_Softness_ev 0.24393218685205512

PM7_Chemical_Potential_ev -4.8615

PM7_Electronigativity_ev 4.8615

PM7_Back_Donation_Energy_ev -1.024875

PM7_Electrophilicity_ev 2.882568880351262

OPENEYE_Name ~{N}-[[(2~{R})-chroman-2-yl]methyl]-1-[5-(4-fluorophenyl)-3-pyridyl]methanamine

SMILES c1ccc2c(c1)CCC(O2)CNCc3cc(cnc3)c4ccc(cc4)F

Canonical_SMILES Fc1ccc(cc1)c1cncc(c1)CNC[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

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/t21-/m1/s1

AuxInfo 1/0/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)/rA:47cCCCCCCCCCCCCCCCCCCCCCCNNOFHHHHHHHHHHHHHHHHHHHHH/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;/rC:8.2923,-.596,0;7.6468,-1.3672,0;-1.7284,-1.0038,0;-2.5981,.4975,0;7.9462,.3429,0;6.655,-1.1997,0;-2.5982,-1.5076,0;-3.4679,-.0063,0;;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;-.8675,.4975,0;6.9618,.5192,0;.8675,.4975,0;6.3145,-.252,0;-3.4724,-1.0115,0;6.6195,1.4604,0;5.629,1.6379,0;4.9817,.8665,0;1.7328,-.0038,0;3.4648,-.0063,0;0,2.0104,0;2.5981,-.505,0;5.3248,-.0825,0;-4.3377,-1.5127,0;8.7849,-.6815,0;7.8198,-1.8363,0;-1.2947,-1.2525,0;-2.5981,.9975,0;8.2673,.7261,0;6.3343,-1.5832,0;-2.596,-2.0076,0;-3.9006,.2443,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.6205,1.9604,0;7.112,1.5467,0;5.1962,1.8883,0;5.8009,2.1074,0;4.6606,1.2498,0;1.9834,.4289,0;1.4822,-.4364,0;3.7142,-.4396,0;3.2155,.4271,0;2.5974,-1.005,0;

Duplicates DB06454_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06454_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06454_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06454_p0.sdf

Formula	C₂₂H₂₁FN₂O
MW	348.42
InChIKey	HKFMQJUJWSFOLY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.59
logP	4.762
PSA	34.15
MR	100.685
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.68249
PM7_Total_Energy_ev	-4118.25326
PM7_Electronic_Energy_ev	-30334.14502
PM7_Dipole_Debye	1.20493
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.961
PM7_LUMO_Energy_ev	-0.762
PM7_COSMO_Area_square_ang	384.27
PM7_COSMO_Volue_cubic_ang	424.56
PM7_Electron_Affinity_ev	0.762
PM7_Ionization_Energy_ev	8.961
PM7_Energy_Gap_ev	8.199
PM7_Global_Hardness_ev	4.0995
PM7_Global_Softness_ev	0.24393218685205512
PM7_Chemical_Potential_ev	-4.8615
PM7_Electronigativity_ev	4.8615
PM7_Back_Donation_Energy_ev	-1.024875
PM7_Electrophilicity_ev	2.882568880351262
OPENEYE_Name	~{N}-[[(2~{R})-chroman-2-yl]methyl]-1-[5-(4-fluorophenyl)-3-pyridyl]methanamine
SMILES	c1ccc2c(c1)CCC(O2)CNCc3cc(cnc3)c4ccc(cc4)F
Canonical_SMILES	Fc1ccc(cc1)c1cncc(c1)CNC[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
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/t21-/m1/s1
AuxInfo	1/0/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)/rA:47cCCCCCCCCCCCCCCCCCCCCCCNNOFHHHHHHHHHHHHHHHHHHHHH/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;/rC:8.2923,-.596,0;7.6468,-1.3672,0;-1.7284,-1.0038,0;-2.5981,.4975,0;7.9462,.3429,0;6.655,-1.1997,0;-2.5982,-1.5076,0;-3.4679,-.0063,0;;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;-.8675,.4975,0;6.9618,.5192,0;.8675,.4975,0;6.3145,-.252,0;-3.4724,-1.0115,0;6.6195,1.4604,0;5.629,1.6379,0;4.9817,.8665,0;1.7328,-.0038,0;3.4648,-.0063,0;0,2.0104,0;2.5981,-.505,0;5.3248,-.0825,0;-4.3377,-1.5127,0;8.7849,-.6815,0;7.8198,-1.8363,0;-1.2947,-1.2525,0;-2.5981,.9975,0;8.2673,.7261,0;6.3343,-1.5832,0;-2.596,-2.0076,0;-3.9006,.2443,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.6205,1.9604,0;7.112,1.5467,0;5.1962,1.8883,0;5.8009,2.1074,0;4.6606,1.2498,0;1.9834,.4289,0;1.4822,-.4364,0;3.7142,-.4396,0;3.2155,.4271,0;2.5974,-1.005,0;
Duplicates	DB06454_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06454_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06454_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06454_p0.sdf