CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188423_p7 (2530399)

Formula C₂₁H₂₄BrFNO₂

MW 421.33

InChIKey BURCUJYAYFUDGS-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 51.0284

PM7_Total_Energy_ev -4361.77434

PM7_Electronic_Energy_ev -34335.86584

PM7_Dipole_Debye 5.34287

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.095

PM7_LUMO_Energy_ev -3.935

PM7_COSMO_Area_square_ang 385.88

PM7_COSMO_Volue_cubic_ang 455.41

PM7_Electron_Affinity_ev 3.935

PM7_Ionization_Energy_ev 12.095

PM7_Energy_Gap_ev 8.16

PM7_Global_Hardness_ev 4.08

PM7_Global_Softness_ev 0.24509803921568626

PM7_Chemical_Potential_ev -8.015

PM7_Electronigativity_ev 8.015

PM7_Back_Donation_Energy_ev -1.02

PM7_Electrophilicity_ev 7.872576593137255

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

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

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

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

InChI_3D 1S/C21H23BrFNO2/c22-18-7-3-16(4-8-18)20(25)2-1-13-24-14-11-21(26,12-15-24)17-5-9-19(23)10-6-17/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:;;;d3;s4;d1;s2;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;2.7535,-1.9368,0;1.4233,-3.0507,0;-3.0248,8.2916,0;-1.3933,7.7014,0;-2.7202,6.5835,0;1.1236,-1.3417,0;2.4144,-2.883,0;-2.0363,8.474,0;-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;3.0564,-3.6496,0;-1.6962,9.4143,0;-3.8589,7.2579,0;-1.4136,6.3733,0;2.2789,-.6962,0;.2853,-2.3657,0;3.2457,-1.849,0;1.2505,-3.5199,0;-3.3481,8.6731,0;-.9008,7.7878,0;-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 CHEMBL5188423_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188423_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188423_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188423_p7.sdf

Formula	C₂₁H₂₄BrFNO₂
MW	421.33
InChIKey	BURCUJYAYFUDGS-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	51.0284
PM7_Total_Energy_ev	-4361.77434
PM7_Electronic_Energy_ev	-34335.86584
PM7_Dipole_Debye	5.34287
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.095
PM7_LUMO_Energy_ev	-3.935
PM7_COSMO_Area_square_ang	385.88
PM7_COSMO_Volue_cubic_ang	455.41
PM7_Electron_Affinity_ev	3.935
PM7_Ionization_Energy_ev	12.095
PM7_Energy_Gap_ev	8.16
PM7_Global_Hardness_ev	4.08
PM7_Global_Softness_ev	0.24509803921568626
PM7_Chemical_Potential_ev	-8.015
PM7_Electronigativity_ev	8.015
PM7_Back_Donation_Energy_ev	-1.02
PM7_Electrophilicity_ev	7.872576593137255
OPENEYE_Name	1-(4-bromophenyl)-4-[4-(4-fluorophenyl)-4-hydroxy-piperidin-1-ium-1-yl]butan-1-one
SMILES	c1cc(ccc1C(=O)CCC[NH+]2CCC(CC2)(c3ccc(cc3)F)O)Br
Canonical_SMILES	Fc1ccc(cc1)[C@]1(O)CC[N@@H+](CC1)CCCC(=O)c1ccc(cc1)Br
InChI	1/C21H23BrFNO2/c22-18-7-3-16(4-8-18)20(25)2-1-13-24-14-11-21(26,12-15-24)17-5-9-19(23)10-6-17/h3-10,26H,1-2,11-15H2/p+1/fC21H24BrFNO2/h24H/q+1
InChI_3D	1S/C21H23BrFNO2/c22-18-7-3-16(4-8-18)20(25)2-1-13-24-14-11-21(26,12-15-24)17-5-9-19(23)10-6-17/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:;;;d3;s4;d1;s2;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;2.7535,-1.9368,0;1.4233,-3.0507,0;-3.0248,8.2916,0;-1.3933,7.7014,0;-2.7202,6.5835,0;1.1236,-1.3417,0;2.4144,-2.883,0;-2.0363,8.474,0;-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;3.0564,-3.6496,0;-1.6962,9.4143,0;-3.8589,7.2579,0;-1.4136,6.3733,0;2.2789,-.6962,0;.2853,-2.3657,0;3.2457,-1.849,0;1.2505,-3.5199,0;-3.3481,8.6731,0;-.9008,7.7878,0;-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	CHEMBL5188423_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188423_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188423_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188423_p7.sdf