CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194557 (107729)

Formula C₈H₁₁BrNO

MW 217.09

InChIKey KIKCGMHGZPBUNQ-OLRVXWSQNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 22

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.24

logP 0.9391

PSA 47.87

MR 49.9031

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 132.06249

PM7_Total_Energy_ev -1828.11827

PM7_Electronic_Energy_ev -9449.24342

PM7_Dipole_Debye 23.04886

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.824

PM7_LUMO_Energy_ev -4.085

PM7_COSMO_Area_square_ang 208.17

PM7_COSMO_Volue_cubic_ang 210.73

PM7_Electron_Affinity_ev 4.085

PM7_Ionization_Energy_ev 11.824

PM7_Energy_Gap_ev 7.739

PM7_Global_Hardness_ev 3.8695

PM7_Global_Softness_ev 0.2584313218762114

PM7_Chemical_Potential_ev -7.9545

PM7_Electronigativity_ev 7.9545

PM7_Back_Donation_Energy_ev -0.967375

PM7_Electrophilicity_ev 8.17600080759788

OPENEYE_Name 2-(3-bromo-4-hydroxy-phenyl)ethylammonium

SMILES c1cc(c(cc1CC[NH3+])Br)O

Canonical_SMILES [NH3+]CCc1ccc(c(c1)Br)O

InChI 1/C8H10BrNO/c9-7-5-6(3-4-10)1-2-8(7)11/h1-2,5,11H,3-4,10H2/p+1/fC8H11BrNO/h10H/q+1

InChI_3D 1S/C8H10BrNO/c9-7-5-6(3-4-10)1-2-8(7)11/h1-2,5,11H,3-4,10H2/p+1

AuxInfo 1/1/N:1,2,7,8,3,4,6,5,11,9,10/F:m/rA:22nCCCCCCCCN+OBrHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s7;s8;s5;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;2.3475,-.9377,0;3.714,-.5736,0;3.2128,-1.4389,0;3.896,-1.2569,0;-2.1673,1.7489,0;

Duplicates ChEBI194557

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194557.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194557.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194557.sdf

Formula	C₈H₁₁BrNO
MW	217.09
InChIKey	KIKCGMHGZPBUNQ-OLRVXWSQNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	22
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.24
logP	0.9391
PSA	47.87
MR	49.9031
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	132.06249
PM7_Total_Energy_ev	-1828.11827
PM7_Electronic_Energy_ev	-9449.24342
PM7_Dipole_Debye	23.04886
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.824
PM7_LUMO_Energy_ev	-4.085
PM7_COSMO_Area_square_ang	208.17
PM7_COSMO_Volue_cubic_ang	210.73
PM7_Electron_Affinity_ev	4.085
PM7_Ionization_Energy_ev	11.824
PM7_Energy_Gap_ev	7.739
PM7_Global_Hardness_ev	3.8695
PM7_Global_Softness_ev	0.2584313218762114
PM7_Chemical_Potential_ev	-7.9545
PM7_Electronigativity_ev	7.9545
PM7_Back_Donation_Energy_ev	-0.967375
PM7_Electrophilicity_ev	8.17600080759788
OPENEYE_Name	2-(3-bromo-4-hydroxy-phenyl)ethylammonium
SMILES	c1cc(c(cc1CC[NH3+])Br)O
Canonical_SMILES	[NH3+]CCc1ccc(c(c1)Br)O
InChI	1/C8H10BrNO/c9-7-5-6(3-4-10)1-2-8(7)11/h1-2,5,11H,3-4,10H2/p+1/fC8H11BrNO/h10H/q+1
InChI_3D	1S/C8H10BrNO/c9-7-5-6(3-4-10)1-2-8(7)11/h1-2,5,11H,3-4,10H2/p+1
AuxInfo	1/1/N:1,2,7,8,3,4,6,5,11,9,10/F:m/rA:22nCCCCCCCCN+OBrHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s7;s8;s5;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;2.3475,-.9377,0;3.714,-.5736,0;3.2128,-1.4389,0;3.896,-1.2569,0;-2.1673,1.7489,0;
Duplicates	ChEBI194557
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194557.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194557.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194557.sdf