CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17619_p7 (6509)

Formula C₁₆H₂₀N₂O₂

MW 272.35

InChIKey MZSPRSJAOSKAAT-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 2

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 -0.17

logP 1.9142

PSA 80.73

MR 82.3356

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.52136

PM7_Total_Energy_ev -3197.33072

PM7_Electronic_Energy_ev -23459.7241

PM7_Dipole_Debye 9.45172

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.514

PM7_LUMO_Energy_ev -0.305

PM7_COSMO_Area_square_ang 298.59

PM7_COSMO_Volue_cubic_ang 348.24

PM7_Electron_Affinity_ev 0.305

PM7_Ionization_Energy_ev 8.514

PM7_Energy_Gap_ev 8.209

PM7_Global_Hardness_ev 4.1045

PM7_Global_Softness_ev 0.24363503471799244

PM7_Chemical_Potential_ev -4.4095

PM7_Electronigativity_ev 4.4095

PM7_Back_Donation_Energy_ev -1.026125

PM7_Electrophilicity_ev 2.3685820745523207

OPENEYE_Name (2~{S})-2-azaniumyl-3-[4-(3-methylbut-2-enyl)-1~{H}-indol-3-yl]propanoate

SMILES c1cc(c2c(c[nH]c2c1)CC(C(=O)[O-])[NH3+])CC=C(C)C

Canonical_SMILES CC(=CCc1cccc2c1c(c[nH]2)C[C@@H](C(=O)O)[NH3+])C

InChI 1/C16H20N2O2/c1-10(2)6-7-11-4-3-5-14-15(11)12(9-18-14)8-13(17)16(19)20/h3-6,9,13,18H,7-8,17H2,1-2H3,(H,19,20)/f/h17H

InChI_3D 1S/C16H20N2O2/c1-10(2)6-7-11-4-3-5-14-15(11)12(9-18-14)8-13(17)16(19)20/h3-6,9,13,18H,7-8,17H2,1-2H3,(H,19,20)/p+1/t13-/m0/s1

AuxInfo 1/1/N:12,13,1,2,3,9,14,15,4,10,6,7,16,8,5,11,18,17,19,20/E:(1,2)(19,20)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCNN+OO-HHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;d3s5;;d9;;s10;s10;s6s9;s7;s11s15;s4s8;s16;d11;s11;s1;s2;s3;s4;s9;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;/rC:0,1.0058,0;;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;.868,-.4978,0;2.6938,-.3125,0;1.736,1.0058,0;.867,-2.4978,0;.0007,-2.9973,0;4.4945,-2.619,0;.0002,-3.9973,0;-.8651,-2.4969,0;.8675,-1.4978,0;3.2345,-1.9769,0;3.5435,-2.9279,0;2.6938,1.3169,0;3.8524,-3.879,0;4.7025,-1.6408,0;5.2377,-3.2881,0;-.4337,1.2545,0;-.4327,-.2506,0;.868,2.0138,0;3.7858,.5023,0;1.2998,-2.748,0;.5002,-3.9976,0;-.4998,-3.9971,0;-.0001,-4.4973,0;-1.1153,-2.9298,0;-.6149,-2.064,0;-1.298,-2.2467,0;1.3675,-1.4981,0;.3675,-1.4975,0;2.759,-2.1314,0;3.71,-1.8224,0;3.0679,-3.0824,0;2.8483,1.7924,0;3.3769,-4.0335,0;4.328,-3.7245,0;4.0069,-4.3546,0;

Duplicates ChEBI17619_p7;ChEBI58209

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17619_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17619_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17619_p7.sdf

Formula	C₁₆H₂₀N₂O₂
MW	272.35
InChIKey	MZSPRSJAOSKAAT-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	2
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	-0.17
logP	1.9142
PSA	80.73
MR	82.3356
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.52136
PM7_Total_Energy_ev	-3197.33072
PM7_Electronic_Energy_ev	-23459.7241
PM7_Dipole_Debye	9.45172
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.514
PM7_LUMO_Energy_ev	-0.305
PM7_COSMO_Area_square_ang	298.59
PM7_COSMO_Volue_cubic_ang	348.24
PM7_Electron_Affinity_ev	0.305
PM7_Ionization_Energy_ev	8.514
PM7_Energy_Gap_ev	8.209
PM7_Global_Hardness_ev	4.1045
PM7_Global_Softness_ev	0.24363503471799244
PM7_Chemical_Potential_ev	-4.4095
PM7_Electronigativity_ev	4.4095
PM7_Back_Donation_Energy_ev	-1.026125
PM7_Electrophilicity_ev	2.3685820745523207
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[4-(3-methylbut-2-enyl)-1~{H}-indol-3-yl]propanoate
SMILES	c1cc(c2c(c[nH]c2c1)CC(C(=O)[O-])[NH3+])CC=C(C)C
Canonical_SMILES	CC(=CCc1cccc2c1c(c[nH]2)C[C@@H](C(=O)O)[NH3+])C
InChI	1/C16H20N2O2/c1-10(2)6-7-11-4-3-5-14-15(11)12(9-18-14)8-13(17)16(19)20/h3-6,9,13,18H,7-8,17H2,1-2H3,(H,19,20)/f/h17H
InChI_3D	1S/C16H20N2O2/c1-10(2)6-7-11-4-3-5-14-15(11)12(9-18-14)8-13(17)16(19)20/h3-6,9,13,18H,7-8,17H2,1-2H3,(H,19,20)/p+1/t13-/m0/s1
AuxInfo	1/1/N:12,13,1,2,3,9,14,15,4,10,6,7,16,8,5,11,18,17,19,20/E:(1,2)(19,20)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCNN+OO-HHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;d3s5;;d9;;s10;s10;s6s9;s7;s11s15;s4s8;s16;d11;s11;s1;s2;s3;s4;s9;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;/rC:0,1.0058,0;;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;.868,-.4978,0;2.6938,-.3125,0;1.736,1.0058,0;.867,-2.4978,0;.0007,-2.9973,0;4.4945,-2.619,0;.0002,-3.9973,0;-.8651,-2.4969,0;.8675,-1.4978,0;3.2345,-1.9769,0;3.5435,-2.9279,0;2.6938,1.3169,0;3.8524,-3.879,0;4.7025,-1.6408,0;5.2377,-3.2881,0;-.4337,1.2545,0;-.4327,-.2506,0;.868,2.0138,0;3.7858,.5023,0;1.2998,-2.748,0;.5002,-3.9976,0;-.4998,-3.9971,0;-.0001,-4.4973,0;-1.1153,-2.9298,0;-.6149,-2.064,0;-1.298,-2.2467,0;1.3675,-1.4981,0;.3675,-1.4975,0;2.759,-2.1314,0;3.71,-1.8224,0;3.0679,-3.0824,0;2.8483,1.7924,0;3.3769,-4.0335,0;4.328,-3.7245,0;4.0069,-4.3546,0;
Duplicates	ChEBI17619_p7;ChEBI58209
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17619_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17619_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17619_p7.sdf