CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12401_p7 (10160)

Formula C₂₁H₂₄BrFNO₂

MW 421.33

InChIKey RKLNONIVDFXQRX-BRZDPOMHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.44

logP 4.6868

PSA 41.74

MR 109.135

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.56289

PM7_Total_Energy_ev -4361.79285

PM7_Electronic_Energy_ev -34326.54975

PM7_Dipole_Debye 9.87937

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.746

PM7_LUMO_Energy_ev -3.898

PM7_COSMO_Area_square_ang 385.86

PM7_COSMO_Volue_cubic_ang 455.9

PM7_Electron_Affinity_ev 3.898

PM7_Ionization_Energy_ev 11.746

PM7_Energy_Gap_ev 7.848

PM7_Global_Hardness_ev 3.924

PM7_Global_Softness_ev 0.254841997961264

PM7_Chemical_Potential_ev -7.822

PM7_Electronigativity_ev 7.822

PM7_Back_Donation_Energy_ev -0.981

PM7_Electrophilicity_ev 7.796086136595311

OPENEYE_Name 4-[4-(4-bromophenyl)-4-hydroxy-piperidin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one

SMILES c1cc(ccc1C(=O)CCC[NH+]2CCC(CC2)(c3ccc(cc3)Br)O)F

Canonical_SMILES Fc1ccc(cc1)C(=O)CCC[N@@H+]1CC[C@](CC1)(O)c1ccc(cc1)Br

InChI 1/C21H23BrFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2/p+1/fC21H24BrFNO2/h24H/q+1

InChI_3D 1S/C21H23BrFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2/p+1

AuxInfo 1/1/N:20,19,1,2,3,4,7,8,5,6,14,15,21,16,17,9,10,12,11,13,18,26,25,22,23,24/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCN+OOFBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;;;s14;s15;s10s14s15;s13;s19;s20;s16s17s21;d13;s18;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s20;s20;s21;s21;s24;s22;/rC:-3.3668,7.3464,0;-1.7352,6.7562,0;2.1081,-1.1661,0;.7779,-2.2801,0;-3.0248,8.2916,0;-1.3933,7.7014,0;2.7535,-1.9368,0;1.4233,-3.0507,0;-2.7202,6.5835,0;1.1236,-1.3417,0;-2.0363,8.474,0;2.4144,-2.883,0;-3.0604,5.6431,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.4161,4.8783,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-4.0449,5.4675,0;-1.1236,-1.3417,0;-1.6962,9.4143,0;3.0564,-3.6496,0;-3.8589,7.2579,0;-1.4136,6.3733,0;2.2789,-.6962,0;.2853,-2.3657,0;-3.3481,8.6731,0;-.9008,7.7878,0;3.2457,-1.849,0;1.2505,-3.5199,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.0337,5.2005,0;-2.7985,4.5562,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.6161,-1.2553,0;.3221,2.3928,0;

Duplicates DB12401_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12401_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12401_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12401_p7.sdf

Formula	C₂₁H₂₄BrFNO₂
MW	421.33
InChIKey	RKLNONIVDFXQRX-BRZDPOMHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.44
logP	4.6868
PSA	41.74
MR	109.135
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.56289
PM7_Total_Energy_ev	-4361.79285
PM7_Electronic_Energy_ev	-34326.54975
PM7_Dipole_Debye	9.87937
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.746
PM7_LUMO_Energy_ev	-3.898
PM7_COSMO_Area_square_ang	385.86
PM7_COSMO_Volue_cubic_ang	455.9
PM7_Electron_Affinity_ev	3.898
PM7_Ionization_Energy_ev	11.746
PM7_Energy_Gap_ev	7.848
PM7_Global_Hardness_ev	3.924
PM7_Global_Softness_ev	0.254841997961264
PM7_Chemical_Potential_ev	-7.822
PM7_Electronigativity_ev	7.822
PM7_Back_Donation_Energy_ev	-0.981
PM7_Electrophilicity_ev	7.796086136595311
OPENEYE_Name	4-[4-(4-bromophenyl)-4-hydroxy-piperidin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one
SMILES	c1cc(ccc1C(=O)CCC[NH+]2CCC(CC2)(c3ccc(cc3)Br)O)F
Canonical_SMILES	Fc1ccc(cc1)C(=O)CCC[N@@H+]1CC[C@](CC1)(O)c1ccc(cc1)Br
InChI	1/C21H23BrFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2/p+1/fC21H24BrFNO2/h24H/q+1
InChI_3D	1S/C21H23BrFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2/p+1
AuxInfo	1/1/N:20,19,1,2,3,4,7,8,5,6,14,15,21,16,17,9,10,12,11,13,18,26,25,22,23,24/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCN+OOFBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;;;s14;s15;s10s14s15;s13;s19;s20;s16s17s21;d13;s18;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s20;s20;s21;s21;s24;s22;/rC:-3.3668,7.3464,0;-1.7352,6.7562,0;2.1081,-1.1661,0;.7779,-2.2801,0;-3.0248,8.2916,0;-1.3933,7.7014,0;2.7535,-1.9368,0;1.4233,-3.0507,0;-2.7202,6.5835,0;1.1236,-1.3417,0;-2.0363,8.474,0;2.4144,-2.883,0;-3.0604,5.6431,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.4161,4.8783,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-4.0449,5.4675,0;-1.1236,-1.3417,0;-1.6962,9.4143,0;3.0564,-3.6496,0;-3.8589,7.2579,0;-1.4136,6.3733,0;2.2789,-.6962,0;.2853,-2.3657,0;-3.3481,8.6731,0;-.9008,7.7878,0;3.2457,-1.849,0;1.2505,-3.5199,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.0337,5.2005,0;-2.7985,4.5562,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.6161,-1.2553,0;.3221,2.3928,0;
Duplicates	DB12401_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12401_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12401_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12401_p7.sdf