CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13665_p0 (11437)

Formula C₂₁H₂₅FN₂O₂

MW 356.44

InChIKey IRYFCWPNDIUQOW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.33

logP 3.6223

PSA 32.78

MR 108.482

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.93565

PM7_Total_Energy_ev -4344.15671

PM7_Electronic_Energy_ev -34080.71387

PM7_Dipole_Debye 1.36692

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.07

PM7_LUMO_Energy_ev -0.718

PM7_COSMO_Area_square_ang 375.99

PM7_COSMO_Volue_cubic_ang 446.15

PM7_Electron_Affinity_ev 0.718

PM7_Ionization_Energy_ev 8.07

PM7_Energy_Gap_ev 7.352

PM7_Global_Hardness_ev 3.676

PM7_Global_Softness_ev 0.2720348204570185

PM7_Chemical_Potential_ev -4.394

PM7_Electronigativity_ev 4.394

PM7_Back_Donation_Energy_ev -0.919

PM7_Electrophilicity_ev 2.626120239390642

OPENEYE_Name 1-(4-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one

SMILES c1ccc(c(c1)N2CCN(CC2)CCCC(=O)c3ccc(cc3)F)OC

Canonical_SMILES COc1ccccc1N1CCN(CC1)CCCC(=O)c1ccc(cc1)F

InChI 1/C21H25FN2O2/c1-26-21-7-3-2-5-19(21)24-15-13-23(14-16-24)12-4-6-20(25)17-8-10-18(22)11-9-17/h2-3,5,7-11H,4,6,12-16H2,1H3

InChI_3D 1S/C21H25FN2O2/c1-26-21-7-3-2-5-19(21)24-15-13-23(14-16-24)12-4-6-20(25)17-8-10-18(22)11-9-17/h2-3,5,7-11H,4,6,12-16H2,1H3

AuxInfo 1/0/N:18,1,2,20,5,19,6,3,4,7,8,21,16,17,14,15,9,12,10,13,11,26,23,22,24,25/E:(8,9)(10,11)(13,14)(15,16)/rA:51nCCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;s9;;;s14;s15;;s13;s19;s20;s10s14s15;s16s17s21;d13;s11s18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;/rC:1.7395,-2.9977,0;.8763,-3.5027,0;1.7305,7.0126,0;2.598,5.5101,0;1.7394,-1.9976,0;.0043,-3.0027,0;2.6011,7.5152,0;3.4686,6.0127,0;1.7334,6.0126,0;.8674,-1.4976,0;-.0046,-1.9976,0;3.4745,7.0178,0;.8674,5.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;.8674,4.5126,0;.8674,3.5126,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;.0014,6.0126,0;-.8721,-1.5002,0;4.3405,7.5178,0;2.1732,-3.2464,0;.8785,-4.0027,0;1.2971,7.262,0;2.5973,5.0101,0;2.172,-1.747,0;-.4272,-3.2553,0;2.5996,8.0152,0;3.9008,5.7614,0;-.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;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;1.3674,4.5126,0;.3674,4.5126,0;1.3674,3.5126,0;.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;

Duplicates DB13665_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13665_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13665_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13665_p0.sdf

Formula	C₂₁H₂₅FN₂O₂
MW	356.44
InChIKey	IRYFCWPNDIUQOW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.33
logP	3.6223
PSA	32.78
MR	108.482
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.93565
PM7_Total_Energy_ev	-4344.15671
PM7_Electronic_Energy_ev	-34080.71387
PM7_Dipole_Debye	1.36692
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.07
PM7_LUMO_Energy_ev	-0.718
PM7_COSMO_Area_square_ang	375.99
PM7_COSMO_Volue_cubic_ang	446.15
PM7_Electron_Affinity_ev	0.718
PM7_Ionization_Energy_ev	8.07
PM7_Energy_Gap_ev	7.352
PM7_Global_Hardness_ev	3.676
PM7_Global_Softness_ev	0.2720348204570185
PM7_Chemical_Potential_ev	-4.394
PM7_Electronigativity_ev	4.394
PM7_Back_Donation_Energy_ev	-0.919
PM7_Electrophilicity_ev	2.626120239390642
OPENEYE_Name	1-(4-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one
SMILES	c1ccc(c(c1)N2CCN(CC2)CCCC(=O)c3ccc(cc3)F)OC
Canonical_SMILES	COc1ccccc1N1CCN(CC1)CCCC(=O)c1ccc(cc1)F
InChI	1/C21H25FN2O2/c1-26-21-7-3-2-5-19(21)24-15-13-23(14-16-24)12-4-6-20(25)17-8-10-18(22)11-9-17/h2-3,5,7-11H,4,6,12-16H2,1H3
InChI_3D	1S/C21H25FN2O2/c1-26-21-7-3-2-5-19(21)24-15-13-23(14-16-24)12-4-6-20(25)17-8-10-18(22)11-9-17/h2-3,5,7-11H,4,6,12-16H2,1H3
AuxInfo	1/0/N:18,1,2,20,5,19,6,3,4,7,8,21,16,17,14,15,9,12,10,13,11,26,23,22,24,25/E:(8,9)(10,11)(13,14)(15,16)/rA:51nCCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;s9;;;s14;s15;;s13;s19;s20;s10s14s15;s16s17s21;d13;s11s18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;/rC:1.7395,-2.9977,0;.8763,-3.5027,0;1.7305,7.0126,0;2.598,5.5101,0;1.7394,-1.9976,0;.0043,-3.0027,0;2.6011,7.5152,0;3.4686,6.0127,0;1.7334,6.0126,0;.8674,-1.4976,0;-.0046,-1.9976,0;3.4745,7.0178,0;.8674,5.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;.8674,4.5126,0;.8674,3.5126,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;.0014,6.0126,0;-.8721,-1.5002,0;4.3405,7.5178,0;2.1732,-3.2464,0;.8785,-4.0027,0;1.2971,7.262,0;2.5973,5.0101,0;2.172,-1.747,0;-.4272,-3.2553,0;2.5996,8.0152,0;3.9008,5.7614,0;-.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;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;1.3674,4.5126,0;.3674,4.5126,0;1.3674,3.5126,0;.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;
Duplicates	DB13665_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13665_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13665_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13665_p0.sdf