CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47276_p7 (13776)

Formula C₁₁H₁₁BrN₂O₂

MW 283.12

InChIKey OAORYCZPERQARS-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.55

logP 1.168

PSA 80.73

MR 66.3156

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.94941

PM7_Total_Energy_ev -2684.05518

PM7_Electronic_Energy_ev -16064.59746

PM7_Dipole_Debye 11.64935

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.225

PM7_LUMO_Energy_ev -1.06

PM7_COSMO_Area_square_ang 251.54

PM7_COSMO_Volue_cubic_ang 276.2

PM7_Electron_Affinity_ev 1.06

PM7_Ionization_Energy_ev 9.225

PM7_Energy_Gap_ev 8.165

PM7_Global_Hardness_ev 4.0825

PM7_Global_Softness_ev 0.2449479485609308

PM7_Chemical_Potential_ev -5.1425

PM7_Electronigativity_ev 5.1425

PM7_Back_Donation_Energy_ev -1.020625

PM7_Electrophilicity_ev 3.238861757501531

OPENEYE_Name (2~{S})-2-azaniumyl-3-(6-bromo-1~{H}-indol-3-yl)propanoate

SMILES c1cc(cc2c1c(c[nH]2)CC(C(=O)[O-])[NH3+])Br

Canonical_SMILES OC(=O)[C@H](Cc1c[nH]c2c1ccc(c2)Br)[NH3+]

InChI 1/C11H11BrN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16)/f/h13H

InChI_3D 1S/C11H11BrN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16)/p+1/t9-/m0/s1

AuxInfo 1/1/N:2,1,10,3,4,6,8,5,11,7,9,16,13,12,14,15/E:(15,16)/F:m/E:m/rA:27cCCCCCCCCCCCNN+OO-BrHHHHHHHHHHH/rB:d1;;;s1;d4s5;s3d5;s2d3;;s6;s9s10;s4s7;s11;d9;s9;s8;s1;s2;s3;s4;s10;s10;s11;s12;s13;s13;s13;/rC:.868,-.4978,0;;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;4.2628,-1.9057,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;4.4708,-.9275,0;5.0059,-2.5748,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;3.7858,.5023,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;2.8483,1.7924,0;3.1452,-3.3202,0;4.0962,-3.0112,0;3.7752,-3.6413,0;

Duplicates ChEBI47276_p7;ChEBI61893;ChEBI194578

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047250-0000047499/ChEBI47276_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047250-0000047499/ChEBI47276_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047250-0000047499/ChEBI47276_p7.sdf

Formula	C₁₁H₁₁BrN₂O₂
MW	283.12
InChIKey	OAORYCZPERQARS-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.55
logP	1.168
PSA	80.73
MR	66.3156
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.94941
PM7_Total_Energy_ev	-2684.05518
PM7_Electronic_Energy_ev	-16064.59746
PM7_Dipole_Debye	11.64935
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.225
PM7_LUMO_Energy_ev	-1.06
PM7_COSMO_Area_square_ang	251.54
PM7_COSMO_Volue_cubic_ang	276.2
PM7_Electron_Affinity_ev	1.06
PM7_Ionization_Energy_ev	9.225
PM7_Energy_Gap_ev	8.165
PM7_Global_Hardness_ev	4.0825
PM7_Global_Softness_ev	0.2449479485609308
PM7_Chemical_Potential_ev	-5.1425
PM7_Electronigativity_ev	5.1425
PM7_Back_Donation_Energy_ev	-1.020625
PM7_Electrophilicity_ev	3.238861757501531
OPENEYE_Name	(2~{S})-2-azaniumyl-3-(6-bromo-1~{H}-indol-3-yl)propanoate
SMILES	c1cc(cc2c1c(c[nH]2)CC(C(=O)[O-])[NH3+])Br
Canonical_SMILES	OC(=O)[C@H](Cc1c[nH]c2c1ccc(c2)Br)[NH3+]
InChI	1/C11H11BrN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16)/f/h13H
InChI_3D	1S/C11H11BrN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16)/p+1/t9-/m0/s1
AuxInfo	1/1/N:2,1,10,3,4,6,8,5,11,7,9,16,13,12,14,15/E:(15,16)/F:m/E:m/rA:27cCCCCCCCCCCCNN+OO-BrHHHHHHHHHHH/rB:d1;;;s1;d4s5;s3d5;s2d3;;s6;s9s10;s4s7;s11;d9;s9;s8;s1;s2;s3;s4;s10;s10;s11;s12;s13;s13;s13;/rC:.868,-.4978,0;;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;4.2628,-1.9057,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;4.4708,-.9275,0;5.0059,-2.5748,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;3.7858,.5023,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;2.8483,1.7924,0;3.1452,-3.3202,0;4.0962,-3.0112,0;3.7752,-3.6413,0;
Duplicates	ChEBI47276_p7;ChEBI61893;ChEBI194578
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047250-0000047499/ChEBI47276_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047250-0000047499/ChEBI47276_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047250-0000047499/ChEBI47276_p7.sdf