CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08516 (8125)

Formula C₁₇H₁₇FN₂O₂

MW 300.33

InChIKey RJJDIVMWGWHPFE-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.76

logP 3.3977

PSA 64.68

MR 83.3584

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.76529

PM7_Total_Energy_ev -3745.46832

PM7_Electronic_Energy_ev -23875.3097

PM7_Dipole_Debye 4.58979

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.354

PM7_LUMO_Energy_ev -0.671

PM7_COSMO_Area_square_ang 340.48

PM7_COSMO_Volue_cubic_ang 360.97

PM7_Electron_Affinity_ev 0.671

PM7_Ionization_Energy_ev 9.354

PM7_Energy_Gap_ev 8.683

PM7_Global_Hardness_ev 4.3415

PM7_Global_Softness_ev 0.23033513762524474

PM7_Chemical_Potential_ev -5.0125

PM7_Electronigativity_ev 5.0125

PM7_Back_Donation_Energy_ev -1.085375

PM7_Electrophilicity_ev 2.893603161349764

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

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

Canonical_SMILES NC(=O)[C@@H](/N=C/c1ccc(cc1)OCc1cccc(c1)F)C

InChI 1/C17H17FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-10,12H,11H2,1H3,(H2,19,21)/f/h19H2

InChI_3D 1S/C17H17FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-10,12H,11H2,1H3,(H2,19,21)/b20-10+/t12-/m0/s1

AuxInfo 1/1/N:15,1,4,7,2,3,5,6,8,13,16,17,9,10,12,11,14,22,19,18,20,21/E:(5,6)(7,8)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s4d8;s5d6;d7s8;s9;;;s10;s14s15;w13s17;s14;d14;s11s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s15;s15;s15;s16;s16;s17;s19;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;2.5923,-4.5154,0;3.4547,-7.0167,0;4.4561,-6.0181,0;1.7328,-.0038,0;3.4561,-6.0167,0;3.4576,-5.0167,0;2.5879,-7.5154,0;4.32,-7.5179,0;2.5981,-.505,0;0,3.0104,0;-1.3001,.2469,0;1.2939,-3.2667,0;3.8942,-3.2704,0;0,-.5,0;1.295,-1.7621,0;3.8975,-1.7659,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1589,-4.7648,0;4.4554,-6.5181,0;4.4569,-5.5181,0;4.9561,-6.0188,0;1.9834,.4289,0;1.4822,-.4364,0;2.9561,-6.0159,0;2.1553,-7.2648,0;2.5872,-8.0154,0;

Duplicates DB08516

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08516.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08516.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08516.sdf

Formula	C₁₇H₁₇FN₂O₂
MW	300.33
InChIKey	RJJDIVMWGWHPFE-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.76
logP	3.3977
PSA	64.68
MR	83.3584
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.76529
PM7_Total_Energy_ev	-3745.46832
PM7_Electronic_Energy_ev	-23875.3097
PM7_Dipole_Debye	4.58979
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.354
PM7_LUMO_Energy_ev	-0.671
PM7_COSMO_Area_square_ang	340.48
PM7_COSMO_Volue_cubic_ang	360.97
PM7_Electron_Affinity_ev	0.671
PM7_Ionization_Energy_ev	9.354
PM7_Energy_Gap_ev	8.683
PM7_Global_Hardness_ev	4.3415
PM7_Global_Softness_ev	0.23033513762524474
PM7_Chemical_Potential_ev	-5.0125
PM7_Electronigativity_ev	5.0125
PM7_Back_Donation_Energy_ev	-1.085375
PM7_Electrophilicity_ev	2.893603161349764
OPENEYE_Name	(2~{S})-2-[(~{E})-[4-[(3-fluorophenyl)methoxy]phenyl]methyleneamino]propanamide
SMILES	c1cc(cc(c1)F)COc2ccc(cc2)C=NC(C(=O)N)C
Canonical_SMILES	NC(=O)[C@@H](/N=C/c1ccc(cc1)OCc1cccc(c1)F)C
InChI	1/C17H17FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-10,12H,11H2,1H3,(H2,19,21)/f/h19H2
InChI_3D	1S/C17H17FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-10,12H,11H2,1H3,(H2,19,21)/b20-10+/t12-/m0/s1
AuxInfo	1/1/N:15,1,4,7,2,3,5,6,8,13,16,17,9,10,12,11,14,22,19,18,20,21/E:(5,6)(7,8)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s4d8;s5d6;d7s8;s9;;;s10;s14s15;w13s17;s14;d14;s11s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s15;s15;s15;s16;s16;s17;s19;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;2.5923,-4.5154,0;3.4547,-7.0167,0;4.4561,-6.0181,0;1.7328,-.0038,0;3.4561,-6.0167,0;3.4576,-5.0167,0;2.5879,-7.5154,0;4.32,-7.5179,0;2.5981,-.505,0;0,3.0104,0;-1.3001,.2469,0;1.2939,-3.2667,0;3.8942,-3.2704,0;0,-.5,0;1.295,-1.7621,0;3.8975,-1.7659,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1589,-4.7648,0;4.4554,-6.5181,0;4.4569,-5.5181,0;4.9561,-6.0188,0;1.9834,.4289,0;1.4822,-.4364,0;2.9561,-6.0159,0;2.1553,-7.2648,0;2.5872,-8.0154,0;
Duplicates	DB08516
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08516.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08516.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08516.sdf