CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06654_p0 (5984)

Formula C₁₇H₁₉FN₂O₂

MW 302.35

InChIKey NEMGRZFTLSKBAP-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 -77.65063

PM7_Total_Energy_ev -3772.72959

PM7_Electronic_Energy_ev -24693.95525

PM7_Dipole_Debye 6.3845

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.087

PM7_LUMO_Energy_ev -0.443

PM7_COSMO_Area_square_ang 344.26

PM7_COSMO_Volue_cubic_ang 368.89

PM7_Electron_Affinity_ev 0.443

PM7_Ionization_Energy_ev 9.087

PM7_Energy_Gap_ev 8.644

PM7_Global_Hardness_ev 4.322

PM7_Global_Softness_ev 0.23137436372049977

PM7_Chemical_Potential_ev -4.765

PM7_Electronigativity_ev 4.765

PM7_Back_Donation_Energy_ev -1.0805

PM7_Electrophilicity_ev 2.6267034937528924

OPENEYE_Name (2~{S})-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]propanamide

SMILES c1cc(cc(c1)F)COc2ccc(cc2)CNC(C(=O)N)C

Canonical_SMILES NC(=O)[C@@H](NCc1ccc(cc1)OCc1cccc(c1)F)C

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

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

AuxInfo 1/1/N:14,1,2,7,3,4,5,6,8,15,16,17,9,10,12,11,13,22,18,19,20,21/E:(5,6)(7,8)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8;s5d6;d7s8;;;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;;1.727,-3.0166,0;3.462,-3.0192,0;1.7284,-2.0115,0;3.4634,-2.014,0;-.8675,1.5027,0;.8675,1.5027,0;2.5937,-3.5154,0;.8675,.4975,0;2.5966,-1.505,0;0,2.0104,0;2.9549,-6.882,0;4.3214,-6.5179,0;2.5923,-4.5154,0;1.7328,-.0038,0;3.4561,-6.0167,0;3.4536,-7.7487,0;2.5908,-5.5154,0;1.9549,-6.8805,0;2.5981,-.505,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.2939,-3.2667,0;3.8942,-3.2704,0;1.295,-1.7621,0;3.8975,-1.7659,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.5721,-6.0853,0;4.0708,-6.9506,0;4.7541,-6.7685,0;2.0923,-4.5147,0;3.0923,-4.5161,0;1.9834,.4289,0;1.4822,-.4364,0;3.7068,-5.584,0;3.9536,-7.7494,0;3.203,-8.1814,0;2.1575,-5.7648,0;

Duplicates DB06654_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06654_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06654_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06654_p0.sdf

Formula	C₁₇H₁₉FN₂O₂
MW	302.35
InChIKey	NEMGRZFTLSKBAP-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	-77.65063
PM7_Total_Energy_ev	-3772.72959
PM7_Electronic_Energy_ev	-24693.95525
PM7_Dipole_Debye	6.3845
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.087
PM7_LUMO_Energy_ev	-0.443
PM7_COSMO_Area_square_ang	344.26
PM7_COSMO_Volue_cubic_ang	368.89
PM7_Electron_Affinity_ev	0.443
PM7_Ionization_Energy_ev	9.087
PM7_Energy_Gap_ev	8.644
PM7_Global_Hardness_ev	4.322
PM7_Global_Softness_ev	0.23137436372049977
PM7_Chemical_Potential_ev	-4.765
PM7_Electronigativity_ev	4.765
PM7_Back_Donation_Energy_ev	-1.0805
PM7_Electrophilicity_ev	2.6267034937528924
OPENEYE_Name	(2~{S})-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]propanamide
SMILES	c1cc(cc(c1)F)COc2ccc(cc2)CNC(C(=O)N)C
Canonical_SMILES	NC(=O)[C@@H](NCc1ccc(cc1)OCc1cccc(c1)F)C
InChI	1/C17H19FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/f/h19H2
InChI_3D	1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/m0/s1
AuxInfo	1/1/N:14,1,2,7,3,4,5,6,8,15,16,17,9,10,12,11,13,22,18,19,20,21/E:(5,6)(7,8)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8;s5d6;d7s8;;;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;;1.727,-3.0166,0;3.462,-3.0192,0;1.7284,-2.0115,0;3.4634,-2.014,0;-.8675,1.5027,0;.8675,1.5027,0;2.5937,-3.5154,0;.8675,.4975,0;2.5966,-1.505,0;0,2.0104,0;2.9549,-6.882,0;4.3214,-6.5179,0;2.5923,-4.5154,0;1.7328,-.0038,0;3.4561,-6.0167,0;3.4536,-7.7487,0;2.5908,-5.5154,0;1.9549,-6.8805,0;2.5981,-.505,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.2939,-3.2667,0;3.8942,-3.2704,0;1.295,-1.7621,0;3.8975,-1.7659,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.5721,-6.0853,0;4.0708,-6.9506,0;4.7541,-6.7685,0;2.0923,-4.5147,0;3.0923,-4.5161,0;1.9834,.4289,0;1.4822,-.4364,0;3.7068,-5.584,0;3.9536,-7.7494,0;3.203,-8.1814,0;2.1575,-5.7648,0;
Duplicates	DB06654_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06654_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06654_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06654_p0.sdf