CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104362_s0_p7 (4526)

Formula C₁₁H₁₇BrNO₂

MW 275.16

InChIKey FAVLJTSHWBEOMA-JKDRGBCJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.38

logP 1.6392

PSA 46.1

MR 65.6711

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.45935

PM7_Total_Energy_ev -2572.46024

PM7_Electronic_Energy_ev -16303.00963

PM7_Dipole_Debye 25.35248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.773

PM7_LUMO_Energy_ev -3.895

PM7_COSMO_Area_square_ang 263.55

PM7_COSMO_Volue_cubic_ang 292.37

PM7_Electron_Affinity_ev 3.895

PM7_Ionization_Energy_ev 11.773

PM7_Energy_Gap_ev 7.878

PM7_Global_Hardness_ev 3.939

PM7_Global_Softness_ev 0.2538715410002539

PM7_Chemical_Potential_ev -7.834

PM7_Electronigativity_ev 7.834

PM7_Back_Donation_Energy_ev -0.98475

PM7_Electrophilicity_ev 7.790245747651689

OPENEYE_Name [(1~{S})-2-(4-bromo-3,5-dimethoxy-phenyl)-1-methyl-ethyl]ammonium

SMILES c1c(cc(c(c1OC)Br)OC)CC(C)[NH3+]

Canonical_SMILES COc1cc(cc(c1Br)OC)C[C@@H]([NH3+])C

InChI 1/C11H16BrNO2/c1-7(13)4-8-5-9(14-2)11(12)10(6-8)15-3/h5-7H,4,13H2,1-3H3/p+1/fC11H17BrNO2/h13H/q+1

InChI_3D 1S/C11H16BrNO2/c1-7(13)4-8-5-9(14-2)11(12)10(6-8)15-3/h5-7H,4,13H2,1-3H3/p+1/t7-/m0/s1

AuxInfo 1/1/N:7,8,9,10,1,2,11,3,4,5,6,15,12,13,14/E:(2,3)(5,6)(9,10)(14,15)/F:m/E:m/rA:32cCCCCCCCCCCCN+OOBrHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;;s3;s7s10;s11;s4s8;s5s9;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s12;s12;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,-2,0;-2.3886,3.3732,0;1.7379,3.0001,0;0,-1,0;0,-2,0;1,-2,0;-2.3856,2.3732,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;.5,-1,0;-.5,-1,0;0,-2.5,0;1,-1.5,0;1,-2.5,0;1.5,-2,0;

Duplicates CHEMBL104362_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104362_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104362_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104362_s0_p7.sdf

Formula	C₁₁H₁₇BrNO₂
MW	275.16
InChIKey	FAVLJTSHWBEOMA-JKDRGBCJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.38
logP	1.6392
PSA	46.1
MR	65.6711
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.45935
PM7_Total_Energy_ev	-2572.46024
PM7_Electronic_Energy_ev	-16303.00963
PM7_Dipole_Debye	25.35248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.773
PM7_LUMO_Energy_ev	-3.895
PM7_COSMO_Area_square_ang	263.55
PM7_COSMO_Volue_cubic_ang	292.37
PM7_Electron_Affinity_ev	3.895
PM7_Ionization_Energy_ev	11.773
PM7_Energy_Gap_ev	7.878
PM7_Global_Hardness_ev	3.939
PM7_Global_Softness_ev	0.2538715410002539
PM7_Chemical_Potential_ev	-7.834
PM7_Electronigativity_ev	7.834
PM7_Back_Donation_Energy_ev	-0.98475
PM7_Electrophilicity_ev	7.790245747651689
OPENEYE_Name	[(1~{S})-2-(4-bromo-3,5-dimethoxy-phenyl)-1-methyl-ethyl]ammonium
SMILES	c1c(cc(c(c1OC)Br)OC)CC(C)[NH3+]
Canonical_SMILES	COc1cc(cc(c1Br)OC)C[C@@H]([NH3+])C
InChI	1/C11H16BrNO2/c1-7(13)4-8-5-9(14-2)11(12)10(6-8)15-3/h5-7H,4,13H2,1-3H3/p+1/fC11H17BrNO2/h13H/q+1
InChI_3D	1S/C11H16BrNO2/c1-7(13)4-8-5-9(14-2)11(12)10(6-8)15-3/h5-7H,4,13H2,1-3H3/p+1/t7-/m0/s1
AuxInfo	1/1/N:7,8,9,10,1,2,11,3,4,5,6,15,12,13,14/E:(2,3)(5,6)(9,10)(14,15)/F:m/E:m/rA:32cCCCCCCCCCCCN+OOBrHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;;s3;s7s10;s11;s4s8;s5s9;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s12;s12;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,-2,0;-2.3886,3.3732,0;1.7379,3.0001,0;0,-1,0;0,-2,0;1,-2,0;-2.3856,2.3732,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;.5,-1,0;-.5,-1,0;0,-2.5,0;1,-1.5,0;1,-2.5,0;1.5,-2,0;
Duplicates	CHEMBL104362_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104362_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104362_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104362_s0_p7.sdf