CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06649_p0 (5980)

Formula C₁₇H₁₉FN₂O₂

MW 302.35

InChIKey BHJIBOFHEFDSAU-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.54

logP 3.4593

PSA 64.35

MR 82.4751

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.40901

PM7_Total_Energy_ev -3772.71659

PM7_Electronic_Energy_ev -24910.03477

PM7_Dipole_Debye 4.76352

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.055

PM7_LUMO_Energy_ev -0.29

PM7_COSMO_Area_square_ang 341.84

PM7_COSMO_Volue_cubic_ang 367.6

PM7_Electron_Affinity_ev 0.29

PM7_Ionization_Energy_ev 9.055

PM7_Energy_Gap_ev 8.765

PM7_Global_Hardness_ev 4.3825

PM7_Global_Softness_ev 0.22818026240730177

PM7_Chemical_Potential_ev -4.6725

PM7_Electronigativity_ev 4.6725

PM7_Back_Donation_Energy_ev -1.095625

PM7_Electrophilicity_ev 2.490844980034227

OPENEYE_Name (2~{S})-2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propanamide

SMILES c1ccc(c(c1)COc2ccc(cc2)CNC(C(=O)N)C)F

Canonical_SMILES NC(=O)[C@@H](NCc1ccc(cc1)OCc1ccccc1F)C

InChI 1/C17H19FN2O2/c1-12(17(19)21)20-10-13-6-8-15(9-7-13)22-11-14-4-2-3-5-16(14)18/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/f/h19H2

InChI_3D 1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-6-8-15(9-7-13)22-11-14-4-2-3-5-16(14)18/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/m0/s1

AuxInfo 1/1/N:14,1,2,3,8,4,5,6,7,15,16,17,9,10,11,12,13,22,18,19,20,21/E:(6,7)(8,9)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;s4d5;d3;s6d7;d8s10;;;s9;s10;s13s14;s13;s15s17;d13;s11s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;4.339,.4847,0;5.211,1.9847,0;3.47,.9899,0;4.3419,2.4899,0;-.8675,1.5027,0;5.2051,.9847,0;.8675,1.5027,0;3.467,1.995,0;0,2.0104,0;6.9283,-2.0204,0;7.9313,-1.0234,0;6.0697,.4821,0;1.735,2.0001,0;6.9313,-1.0204,0;6.0608,-2.5178,0;6.9342,-.0204,0;7.7929,-2.5229,0;2.6025,2.4976,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.3383,-.0153,0;5.6451,2.2328,0;3.037,.7399,0;4.3449,2.9899,0;-1.3012,1.7514,0;7.9298,-1.5233,0;7.9327,-.5234,0;8.4313,-1.0248,0;5.8184,.0499,0;6.3209,.9144,0;1.9837,1.5664,0;1.4863,2.4339,0;6.4313,-1.0189,0;5.6285,-2.2666,0;6.0593,-3.0178,0;7.368,.2283,0;

Duplicates DB06649_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06649_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06649_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06649_p0.sdf

Formula	C₁₇H₁₉FN₂O₂
MW	302.35
InChIKey	BHJIBOFHEFDSAU-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.54
logP	3.4593
PSA	64.35
MR	82.4751
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.40901
PM7_Total_Energy_ev	-3772.71659
PM7_Electronic_Energy_ev	-24910.03477
PM7_Dipole_Debye	4.76352
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.055
PM7_LUMO_Energy_ev	-0.29
PM7_COSMO_Area_square_ang	341.84
PM7_COSMO_Volue_cubic_ang	367.6
PM7_Electron_Affinity_ev	0.29
PM7_Ionization_Energy_ev	9.055
PM7_Energy_Gap_ev	8.765
PM7_Global_Hardness_ev	4.3825
PM7_Global_Softness_ev	0.22818026240730177
PM7_Chemical_Potential_ev	-4.6725
PM7_Electronigativity_ev	4.6725
PM7_Back_Donation_Energy_ev	-1.095625
PM7_Electrophilicity_ev	2.490844980034227
OPENEYE_Name	(2~{S})-2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propanamide
SMILES	c1ccc(c(c1)COc2ccc(cc2)CNC(C(=O)N)C)F
Canonical_SMILES	NC(=O)[C@@H](NCc1ccc(cc1)OCc1ccccc1F)C
InChI	1/C17H19FN2O2/c1-12(17(19)21)20-10-13-6-8-15(9-7-13)22-11-14-4-2-3-5-16(14)18/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/f/h19H2
InChI_3D	1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-6-8-15(9-7-13)22-11-14-4-2-3-5-16(14)18/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/m0/s1
AuxInfo	1/1/N:14,1,2,3,8,4,5,6,7,15,16,17,9,10,11,12,13,22,18,19,20,21/E:(6,7)(8,9)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;s4d5;d3;s6d7;d8s10;;;s9;s10;s13s14;s13;s15s17;d13;s11s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;4.339,.4847,0;5.211,1.9847,0;3.47,.9899,0;4.3419,2.4899,0;-.8675,1.5027,0;5.2051,.9847,0;.8675,1.5027,0;3.467,1.995,0;0,2.0104,0;6.9283,-2.0204,0;7.9313,-1.0234,0;6.0697,.4821,0;1.735,2.0001,0;6.9313,-1.0204,0;6.0608,-2.5178,0;6.9342,-.0204,0;7.7929,-2.5229,0;2.6025,2.4976,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.3383,-.0153,0;5.6451,2.2328,0;3.037,.7399,0;4.3449,2.9899,0;-1.3012,1.7514,0;7.9298,-1.5233,0;7.9327,-.5234,0;8.4313,-1.0248,0;5.8184,.0499,0;6.3209,.9144,0;1.9837,1.5664,0;1.4863,2.4339,0;6.4313,-1.0189,0;5.6285,-2.2666,0;6.0593,-3.0178,0;7.368,.2283,0;
Duplicates	DB06649_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06649_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06649_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06649_p0.sdf