CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191571_p7 (2533909)

Formula C₁₇H₂₀BrFNO₂

MW 369.25

InChIKey ULBDFHXTQOMTQU-FPRMAZNVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.17

logP 2.9115

PSA 35.07

MR 90.2104

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.90905

PM7_Total_Energy_ev -3815.44028

PM7_Electronic_Energy_ev -26190.77069

PM7_Dipole_Debye 11.82073

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.583

PM7_LUMO_Energy_ev -4.242

PM7_COSMO_Area_square_ang 358.15

PM7_COSMO_Volue_cubic_ang 392.37

PM7_Electron_Affinity_ev 4.242

PM7_Ionization_Energy_ev 11.583

PM7_Energy_Gap_ev 7.341

PM7_Global_Hardness_ev 3.6705

PM7_Global_Softness_ev 0.27244244653316985

PM7_Chemical_Potential_ev -7.9125

PM7_Electronigativity_ev 7.9125

PM7_Back_Donation_Energy_ev -0.917625

PM7_Electrophilicity_ev 8.528491520228851

OPENEYE_Name 2-(3-bromo-2,5-dimethoxy-phenyl)ethyl-[(3-fluorophenyl)methyl]ammonium

SMILES c1cc(cc(c1)F)C[NH2+]CCc2cc(cc(c2OC)Br)OC

Canonical_SMILES COc1c(CC[NH2+]Cc2cccc(c2)F)cc(cc1Br)OC

InChI 1/C17H19BrFNO2/c1-21-15-9-13(17(22-2)16(18)10-15)6-7-20-11-12-4-3-5-14(19)8-12/h3-5,8-10,20H,6-7,11H2,1-2H3/p+1/fC17H20BrFNO2/h20H/q+1

InChI_3D 1S/C17H19BrFNO2/c1-21-15-9-13(17(22-2)16(18)10-15)6-7-20-11-12-4-3-5-14(19)8-12/h3-5,8-10,20H,6-7,11H2,1-2H3/p+1

AuxInfo 1/1/N:13,14,1,2,3,15,17,5,4,6,16,7,8,11,9,12,10,22,21,18,19,20/F:m/rA:42nCCCCCCCCCCCCCCCCCN+OOFBrHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d5;d4;s4d6;s8;d3s5;s6d10;;;s8;s7;s15;s16s17;s9s13;s10s14;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:-.8675,.4975,0;;-.8675,1.5027,0;5.843,-3.3848,0;.8675,1.5027,0;7.5781,-3.3897,0;.8675,.4975,0;5.843,-2.3847,0;6.7061,-3.8898,0;6.715,-1.8846,0;0,2.0104,0;7.5869,-2.3846,0;7.5656,-5.3935,0;5.8489,-.3847,0;4.3287,-1.5075,0;1.7328,-.0038,0;3.4634,-1.0063,0;2.5981,-.505,0;6.7018,-4.8898,0;6.7149,-.8846,0;0,3.0104,0;8.4544,-1.8871,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;5.4092,-3.6335,0;1.3012,1.7514,0;8.0096,-3.6422,0;7.8175,-4.9616,0;7.3137,-5.8255,0;7.9975,-5.6454,0;5.5989,-.8177,0;6.0988,.0483,0;5.4158,-.1347,0;4.0781,-1.9402,0;4.5793,-1.0749,0;1.9834,.4289,0;1.4822,-.4364,0;3.2128,-1.4389,0;3.714,-.5736,0;2.8487,-.0724,0;2.3475,-.9377,0;

Duplicates CHEMBL5191571_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191571_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191571_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191571_p7.sdf

Formula	C₁₇H₂₀BrFNO₂
MW	369.25
InChIKey	ULBDFHXTQOMTQU-FPRMAZNVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.17
logP	2.9115
PSA	35.07
MR	90.2104
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.90905
PM7_Total_Energy_ev	-3815.44028
PM7_Electronic_Energy_ev	-26190.77069
PM7_Dipole_Debye	11.82073
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.583
PM7_LUMO_Energy_ev	-4.242
PM7_COSMO_Area_square_ang	358.15
PM7_COSMO_Volue_cubic_ang	392.37
PM7_Electron_Affinity_ev	4.242
PM7_Ionization_Energy_ev	11.583
PM7_Energy_Gap_ev	7.341
PM7_Global_Hardness_ev	3.6705
PM7_Global_Softness_ev	0.27244244653316985
PM7_Chemical_Potential_ev	-7.9125
PM7_Electronigativity_ev	7.9125
PM7_Back_Donation_Energy_ev	-0.917625
PM7_Electrophilicity_ev	8.528491520228851
OPENEYE_Name	2-(3-bromo-2,5-dimethoxy-phenyl)ethyl-[(3-fluorophenyl)methyl]ammonium
SMILES	c1cc(cc(c1)F)C[NH2+]CCc2cc(cc(c2OC)Br)OC
Canonical_SMILES	COc1c(CC[NH2+]Cc2cccc(c2)F)cc(cc1Br)OC
InChI	1/C17H19BrFNO2/c1-21-15-9-13(17(22-2)16(18)10-15)6-7-20-11-12-4-3-5-14(19)8-12/h3-5,8-10,20H,6-7,11H2,1-2H3/p+1/fC17H20BrFNO2/h20H/q+1
InChI_3D	1S/C17H19BrFNO2/c1-21-15-9-13(17(22-2)16(18)10-15)6-7-20-11-12-4-3-5-14(19)8-12/h3-5,8-10,20H,6-7,11H2,1-2H3/p+1
AuxInfo	1/1/N:13,14,1,2,3,15,17,5,4,6,16,7,8,11,9,12,10,22,21,18,19,20/F:m/rA:42nCCCCCCCCCCCCCCCCCN+OOFBrHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d5;d4;s4d6;s8;d3s5;s6d10;;;s8;s7;s15;s16s17;s9s13;s10s14;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:-.8675,.4975,0;;-.8675,1.5027,0;5.843,-3.3848,0;.8675,1.5027,0;7.5781,-3.3897,0;.8675,.4975,0;5.843,-2.3847,0;6.7061,-3.8898,0;6.715,-1.8846,0;0,2.0104,0;7.5869,-2.3846,0;7.5656,-5.3935,0;5.8489,-.3847,0;4.3287,-1.5075,0;1.7328,-.0038,0;3.4634,-1.0063,0;2.5981,-.505,0;6.7018,-4.8898,0;6.7149,-.8846,0;0,3.0104,0;8.4544,-1.8871,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;5.4092,-3.6335,0;1.3012,1.7514,0;8.0096,-3.6422,0;7.8175,-4.9616,0;7.3137,-5.8255,0;7.9975,-5.6454,0;5.5989,-.8177,0;6.0988,.0483,0;5.4158,-.1347,0;4.0781,-1.9402,0;4.5793,-1.0749,0;1.9834,.4289,0;1.4822,-.4364,0;3.2128,-1.4389,0;3.714,-.5736,0;2.8487,-.0724,0;2.3475,-.9377,0;
Duplicates	CHEMBL5191571_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191571_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191571_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191571_p7.sdf