CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06465 (5865)

Formula C₁₃H₁₆FN₃O₂

MW 265.29

InChIKey XTOKQKWTUYYVAO-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.6

logP 0.9013

PSA 52.65

MR 75.1392

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.58217

PM7_Total_Energy_ev -3426.87891

PM7_Electronic_Energy_ev -21466.8203

PM7_Dipole_Debye 3.59513

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.239

PM7_LUMO_Energy_ev -0.786

PM7_COSMO_Area_square_ang 290.36

PM7_COSMO_Volue_cubic_ang 314.16

PM7_Electron_Affinity_ev 0.786

PM7_Ionization_Energy_ev 9.239

PM7_Energy_Gap_ev 8.453

PM7_Global_Hardness_ev 4.2265

PM7_Global_Softness_ev 0.2366023896841358

PM7_Chemical_Potential_ev -5.0125

PM7_Electronigativity_ev 5.0125

PM7_Back_Donation_Energy_ev -1.056625

PM7_Electrophilicity_ev 2.9723360049686502

OPENEYE_Name ~{N}-(4-acetylpiperazin-1-yl)-4-fluoro-benzamide

SMILES c1cc(ccc1C(=O)NN2CCN(CC2)C(=O)C)F

Canonical_SMILES O=C(c1ccc(cc1)F)NN1CCN(CC1)C(=O)C

InChI 1/C13H16FN3O2/c1-10(18)16-6-8-17(9-7-16)15-13(19)11-2-4-12(14)5-3-11/h2-5H,6-9H2,1H3,(H,15,19)/f/h15H

InChI_3D 1S/C13H16FN3O2/c1-10(18)16-6-8-17(9-7-16)15-13(19)11-2-4-12(14)5-3-11/h2-5H,6-9H2,1H3,(H,15,19)

AuxInfo 1/1/N:13,1,2,3,4,9,10,11,12,8,5,6,7,19,16,14,15,18,17/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:35nCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s9;s10;s8;s8s9s10;s11s12;s7s15;d7;d8;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s16;/rC:-.8661,4.5101,0;.8689,4.5101,0;-.8661,5.5153,0;.8689,5.5153,0;.0014,4.0126,0;.0014,6.023,0;.0014,3.0126,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.0014,-1.9976,0;.8674,-.4976,0;.8674,1.5126,0;.8674,2.5126,0;-.8647,2.5126,0;1.7334,-1.9976,0;.0014,7.023,0;-1.2988,4.2595,0;1.3015,4.2595,0;-1.2999,5.764,0;1.3026,5.764,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.2514,-2.4306,0;-.2486,-1.5646,0;-.4316,-2.2476,0;1.3004,2.7626,0;

Duplicates DB06465

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06465.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06465.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06465.sdf

Formula	C₁₃H₁₆FN₃O₂
MW	265.29
InChIKey	XTOKQKWTUYYVAO-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.6
logP	0.9013
PSA	52.65
MR	75.1392
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.58217
PM7_Total_Energy_ev	-3426.87891
PM7_Electronic_Energy_ev	-21466.8203
PM7_Dipole_Debye	3.59513
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.239
PM7_LUMO_Energy_ev	-0.786
PM7_COSMO_Area_square_ang	290.36
PM7_COSMO_Volue_cubic_ang	314.16
PM7_Electron_Affinity_ev	0.786
PM7_Ionization_Energy_ev	9.239
PM7_Energy_Gap_ev	8.453
PM7_Global_Hardness_ev	4.2265
PM7_Global_Softness_ev	0.2366023896841358
PM7_Chemical_Potential_ev	-5.0125
PM7_Electronigativity_ev	5.0125
PM7_Back_Donation_Energy_ev	-1.056625
PM7_Electrophilicity_ev	2.9723360049686502
OPENEYE_Name	~{N}-(4-acetylpiperazin-1-yl)-4-fluoro-benzamide
SMILES	c1cc(ccc1C(=O)NN2CCN(CC2)C(=O)C)F
Canonical_SMILES	O=C(c1ccc(cc1)F)NN1CCN(CC1)C(=O)C
InChI	1/C13H16FN3O2/c1-10(18)16-6-8-17(9-7-16)15-13(19)11-2-4-12(14)5-3-11/h2-5H,6-9H2,1H3,(H,15,19)/f/h15H
InChI_3D	1S/C13H16FN3O2/c1-10(18)16-6-8-17(9-7-16)15-13(19)11-2-4-12(14)5-3-11/h2-5H,6-9H2,1H3,(H,15,19)
AuxInfo	1/1/N:13,1,2,3,4,9,10,11,12,8,5,6,7,19,16,14,15,18,17/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:35nCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s9;s10;s8;s8s9s10;s11s12;s7s15;d7;d8;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s16;/rC:-.8661,4.5101,0;.8689,4.5101,0;-.8661,5.5153,0;.8689,5.5153,0;.0014,4.0126,0;.0014,6.023,0;.0014,3.0126,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.0014,-1.9976,0;.8674,-.4976,0;.8674,1.5126,0;.8674,2.5126,0;-.8647,2.5126,0;1.7334,-1.9976,0;.0014,7.023,0;-1.2988,4.2595,0;1.3015,4.2595,0;-1.2999,5.764,0;1.3026,5.764,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.2514,-2.4306,0;-.2486,-1.5646,0;-.4316,-2.2476,0;1.3004,2.7626,0;
Duplicates	DB06465
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06465.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06465.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06465.sdf