CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13665_p7 (11438)

Formula C₂₁H₂₆FN₂O₂

MW 357.45

InChIKey IRYFCWPNDIUQOW-QITFFSHBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.33

logP 3.8365

PSA 33.98

MR 109.444

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.09279

PM7_Total_Energy_ev -4351.75199

PM7_Electronic_Energy_ev -34432.88245

PM7_Dipole_Debye 6.49693

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.734

PM7_LUMO_Energy_ev -3.72

PM7_COSMO_Area_square_ang 381.93

PM7_COSMO_Volue_cubic_ang 444.93

PM7_Electron_Affinity_ev 3.72

PM7_Ionization_Energy_ev 10.734

PM7_Energy_Gap_ev 7.014

PM7_Global_Hardness_ev 3.507

PM7_Global_Softness_ev 0.285143997718848

PM7_Chemical_Potential_ev -7.227

PM7_Electronigativity_ev 7.227

PM7_Back_Donation_Energy_ev -0.87675

PM7_Electrophilicity_ev 7.4464683490162535

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

SMILES c1ccc(c(c1)N2CC[NH+](CC2)CCCC(=O)c3ccc(cc3)F)OC

Canonical_SMILES COc1ccccc1N1CC[NH+](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/p+1/fC21H26FN2O2/h23H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:1.7395,-2.9977,0;.8763,-3.5027,0;-2.4991,6.8487,0;-.8676,6.2585,0;1.7394,-1.9976,0;.0043,-3.0027,0;-2.1572,7.794,0;-.5256,7.2037,0;-1.8526,6.0858,0;.8674,-1.4976,0;-.0046,-1.9976,0;-1.1687,7.9763,0;-2.1928,5.1454,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;-1.5486,4.3806,0;-.9043,3.6158,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-3.1773,4.9699,0;-.8721,-1.5002,0;-.8285,8.9166,0;2.1732,-3.2464,0;.8785,-4.0027,0;-2.9912,6.7602,0;-.5461,5.8756,0;2.172,-1.747,0;-.4272,-3.2553,0;-2.4804,8.1754,0;-.0332,7.29,0;-.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;-1.1662,4.7027,0;-1.931,4.0585,0;-.5219,3.9379,0;-1.2867,3.2937,0;.1223,3.1731,0;-.6425,2.5289,0;1.1895,1.895,0;

Duplicates DB13665_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13665_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13665_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13665_p7.sdf

Formula	C₂₁H₂₆FN₂O₂
MW	357.45
InChIKey	IRYFCWPNDIUQOW-QITFFSHBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.33
logP	3.8365
PSA	33.98
MR	109.444
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.09279
PM7_Total_Energy_ev	-4351.75199
PM7_Electronic_Energy_ev	-34432.88245
PM7_Dipole_Debye	6.49693
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.734
PM7_LUMO_Energy_ev	-3.72
PM7_COSMO_Area_square_ang	381.93
PM7_COSMO_Volue_cubic_ang	444.93
PM7_Electron_Affinity_ev	3.72
PM7_Ionization_Energy_ev	10.734
PM7_Energy_Gap_ev	7.014
PM7_Global_Hardness_ev	3.507
PM7_Global_Softness_ev	0.285143997718848
PM7_Chemical_Potential_ev	-7.227
PM7_Electronigativity_ev	7.227
PM7_Back_Donation_Energy_ev	-0.87675
PM7_Electrophilicity_ev	7.4464683490162535
OPENEYE_Name	1-(4-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]butan-1-one
SMILES	c1ccc(c(c1)N2CC[NH+](CC2)CCCC(=O)c3ccc(cc3)F)OC
Canonical_SMILES	COc1ccccc1N1CC[NH+](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/p+1/fC21H26FN2O2/h23H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:1.7395,-2.9977,0;.8763,-3.5027,0;-2.4991,6.8487,0;-.8676,6.2585,0;1.7394,-1.9976,0;.0043,-3.0027,0;-2.1572,7.794,0;-.5256,7.2037,0;-1.8526,6.0858,0;.8674,-1.4976,0;-.0046,-1.9976,0;-1.1687,7.9763,0;-2.1928,5.1454,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;-1.5486,4.3806,0;-.9043,3.6158,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-3.1773,4.9699,0;-.8721,-1.5002,0;-.8285,8.9166,0;2.1732,-3.2464,0;.8785,-4.0027,0;-2.9912,6.7602,0;-.5461,5.8756,0;2.172,-1.747,0;-.4272,-3.2553,0;-2.4804,8.1754,0;-.0332,7.29,0;-.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;-1.1662,4.7027,0;-1.931,4.0585,0;-.5219,3.9379,0;-1.2867,3.2937,0;.1223,3.1731,0;-.6425,2.5289,0;1.1895,1.895,0;
Duplicates	DB13665_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13665_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13665_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13665_p7.sdf