CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185872_p7 (2527686)

Formula C₂₁H₂₄Br₂NO₂

MW 482.23

InChIKey KBDFPVSOSXIJGC-HWKGDBSGNA-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 1

XLogP3 0

XLogP 5.11

logP 5.3102

PSA 41.74

MR 116.877

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.00705

PM7_Total_Energy_ev -4118.53148

PM7_Electronic_Energy_ev -33844.74554

PM7_Dipole_Debye 5.22886

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.732

PM7_LUMO_Energy_ev -3.924

PM7_COSMO_Area_square_ang 402.97

PM7_COSMO_Volue_cubic_ang 476.45

PM7_Electron_Affinity_ev 3.924

PM7_Ionization_Energy_ev 11.732

PM7_Energy_Gap_ev 7.808

PM7_Global_Hardness_ev 3.904

PM7_Global_Softness_ev 0.25614754098360654

PM7_Chemical_Potential_ev -7.828

PM7_Electronigativity_ev 7.828

PM7_Back_Donation_Energy_ev -0.976

PM7_Electrophilicity_ev 7.848051229508196

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

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

Canonical_SMILES Brc1ccc(cc1)C(=O)CCC[N@@H+]1CC[C@](CC1)(O)c1ccc(cc1)Br

InChI 1/C21H23Br2NO2/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/fC21H24Br2NO2/h24H/q+1

InChI_3D 1S/C21H23Br2NO2/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:20,19,1,2,3,4,5,6,7,8,14,15,21,16,17,9,10,11,12,13,18,25,26,22,23,24/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCN+OOBrBrHHHHHHHHHHHHHHHHHHHHHHHH/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 CHEMBL5185872_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185872_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185872_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185872_p7.sdf

Formula	C₂₁H₂₄Br₂NO₂
MW	482.23
InChIKey	KBDFPVSOSXIJGC-HWKGDBSGNA-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	1
XLogP3	0
XLogP	5.11
logP	5.3102
PSA	41.74
MR	116.877
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.00705
PM7_Total_Energy_ev	-4118.53148
PM7_Electronic_Energy_ev	-33844.74554
PM7_Dipole_Debye	5.22886
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.732
PM7_LUMO_Energy_ev	-3.924
PM7_COSMO_Area_square_ang	402.97
PM7_COSMO_Volue_cubic_ang	476.45
PM7_Electron_Affinity_ev	3.924
PM7_Ionization_Energy_ev	11.732
PM7_Energy_Gap_ev	7.808
PM7_Global_Hardness_ev	3.904
PM7_Global_Softness_ev	0.25614754098360654
PM7_Chemical_Potential_ev	-7.828
PM7_Electronigativity_ev	7.828
PM7_Back_Donation_Energy_ev	-0.976
PM7_Electrophilicity_ev	7.848051229508196
OPENEYE_Name	1-(4-bromophenyl)-4-[4-(4-bromophenyl)-4-hydroxy-piperidin-1-ium-1-yl]butan-1-one
SMILES	c1cc(ccc1C(=O)CCC[NH+]2CCC(CC2)(c3ccc(cc3)Br)O)Br
Canonical_SMILES	Brc1ccc(cc1)C(=O)CCC[N@@H+]1CC[C@](CC1)(O)c1ccc(cc1)Br
InChI	1/C21H23Br2NO2/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/fC21H24Br2NO2/h24H/q+1
InChI_3D	1S/C21H23Br2NO2/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:20,19,1,2,3,4,5,6,7,8,14,15,21,16,17,9,10,11,12,13,18,25,26,22,23,24/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCN+OOBrBrHHHHHHHHHHHHHHHHHHHHHHHH/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	CHEMBL5185872_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185872_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185872_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185872_p7.sdf