CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17619_p0 (6508)

Formula C₁₆H₂₀N₂O₂

MW 272.35

InChIKey MZSPRSJAOSKAAT-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 41

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 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.88

logP 3.3313

PSA 79.11

MR 81.0779

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.56185

PM7_Total_Energy_ev -3198.27054

PM7_Electronic_Energy_ev -23153.19867

PM7_Dipole_Debye 3.18305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.373

PM7_LUMO_Energy_ev -0.157

PM7_COSMO_Area_square_ang 307.88

PM7_COSMO_Volue_cubic_ang 351.66

PM7_Electron_Affinity_ev 0.157

PM7_Ionization_Energy_ev 8.373

PM7_Energy_Gap_ev 8.216

PM7_Global_Hardness_ev 4.108

PM7_Global_Softness_ev 0.24342745861733203

PM7_Chemical_Potential_ev -4.265

PM7_Electronigativity_ev 4.265

PM7_Back_Donation_Energy_ev -1.027

PM7_Electrophilicity_ev 2.2140001217137293

OPENEYE_Name (2~{S})-2-amino-3-[4-(3-methylbut-2-enyl)-1~{H}-indol-3-yl]propanoic acid

SMILES c1cc(c2c(c[nH]c2c1)CC(C(=O)O)N)CC=C(C)C

Canonical_SMILES CC(=CCc1cccc2c1c(c[nH]2)C[C@@H](C(=O)O)N)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/h19H

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)/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:12,13,1,2,3,9,14,15,4,10,6,7,16,8,5,11,18,17,20,19/E:(1,2)/rA:40cCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/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;s20;/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;3.6207,-3.1657,0;.0002,-3.9973,0;-.8651,-2.4969,0;.8675,-1.4978,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;2.3607,-2.5236,0;2.9515,-3.9088,0;4.5988,-3.3737,0;-.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;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8483,1.7924,0;2.2567,-3.0127,0;1.9891,-2.189,0;4.7533,-3.8492,0;

Duplicates ChEBI17619_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17619_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17619_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17619_p0.sdf

Formula	C₁₆H₂₀N₂O₂
MW	272.35
InChIKey	MZSPRSJAOSKAAT-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	41
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	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.88
logP	3.3313
PSA	79.11
MR	81.0779
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.56185
PM7_Total_Energy_ev	-3198.27054
PM7_Electronic_Energy_ev	-23153.19867
PM7_Dipole_Debye	3.18305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.373
PM7_LUMO_Energy_ev	-0.157
PM7_COSMO_Area_square_ang	307.88
PM7_COSMO_Volue_cubic_ang	351.66
PM7_Electron_Affinity_ev	0.157
PM7_Ionization_Energy_ev	8.373
PM7_Energy_Gap_ev	8.216
PM7_Global_Hardness_ev	4.108
PM7_Global_Softness_ev	0.24342745861733203
PM7_Chemical_Potential_ev	-4.265
PM7_Electronigativity_ev	4.265
PM7_Back_Donation_Energy_ev	-1.027
PM7_Electrophilicity_ev	2.2140001217137293
OPENEYE_Name	(2~{S})-2-amino-3-[4-(3-methylbut-2-enyl)-1~{H}-indol-3-yl]propanoic acid
SMILES	c1cc(c2c(c[nH]c2c1)CC(C(=O)O)N)CC=C(C)C
Canonical_SMILES	CC(=CCc1cccc2c1c(c[nH]2)C[C@@H](C(=O)O)N)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/h19H
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)/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:12,13,1,2,3,9,14,15,4,10,6,7,16,8,5,11,18,17,20,19/E:(1,2)/rA:40cCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/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;s20;/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;3.6207,-3.1657,0;.0002,-3.9973,0;-.8651,-2.4969,0;.8675,-1.4978,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;2.3607,-2.5236,0;2.9515,-3.9088,0;4.5988,-3.3737,0;-.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;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8483,1.7924,0;2.2567,-3.0127,0;1.9891,-2.189,0;4.7533,-3.8492,0;
Duplicates	ChEBI17619_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17619_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17619_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17619_p0.sdf