CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183830 (98598)

Formula C₁₆H₂₀N₂O₄

MW 304.35

InChIKey NFVNYBJCJGKVQK-VEWCPZSHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.01

logP 3.0792

PSA 91.42

MR 83.1992

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.73408

PM7_Total_Energy_ev -3789.71597

PM7_Electronic_Energy_ev -28600.28957

PM7_Dipole_Debye 3.5914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.468

PM7_LUMO_Energy_ev -0.142

PM7_COSMO_Area_square_ang 313.07

PM7_COSMO_Volue_cubic_ang 369.92

PM7_Electron_Affinity_ev 0.142

PM7_Ionization_Energy_ev 8.468

PM7_Energy_Gap_ev 8.326

PM7_Global_Hardness_ev 4.163

PM7_Global_Softness_ev 0.24021138601969733

PM7_Chemical_Potential_ev -4.305

PM7_Electronigativity_ev 4.305

PM7_Back_Donation_Energy_ev -1.04075

PM7_Electrophilicity_ev 2.225921811193851

OPENEYE_Name (2~{S})-2-(~{tert}-butoxycarbonylamino)-3-(1~{H}-indol-3-yl)propanoic acid

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)OC(C)(C)C

Canonical_SMILES O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2

InChI 1/C16H20N2O4/c1-16(2,3)22-15(21)18-13(14(19)20)8-10-9-17-12-7-5-4-6-11(10)12/h4-7,9,13,17H,8H2,1-3H3,(H,18,21)(H,19,20)/f/h18-19H

InChI_3D 1S/C16H20N2O4/c1-16(2,3)22-15(21)18-13(14(19)20)8-10-9-17-12-7-5-4-6-11(10)12/h4-7,9,13,17H,8H2,1-3H3,(H,18,21)(H,19,20)/t13-/m0/s1

AuxInfo 1/1/N:11,12,13,1,2,3,4,14,5,7,6,8,15,9,10,16,17,18,19,21,20,22/E:(1,2,3)(19,20)/F:11,12,13,1,2,3,4,14,5,7,6,8,15,9,10,16,17,18,21,19,20,22/E:(1,2,3)/rA:42cCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;;s7;s9s14;s11s12s13;s5s8;s10s15;d9;d10;s9;s10s16;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s17;s18;s21;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;2.3607,-2.5236,0;2.9515,-3.9088,0;1.9222,-6.3461,0;1.8482,-4.9338,0;3.3345,-6.2722,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.5913,-5.603,0;2.6938,1.3169,0;3.6207,-3.1657,0;2.1527,-3.5018,0;1.9734,-3.7009,0;1.6176,-1.8544,0;3.2605,-4.8599,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;1.5506,-6.0115,0;2.2937,-6.6807,0;1.5876,-6.7177,0;1.5137,-5.3054,0;2.1828,-4.5623,0;1.4767,-4.5993,0;2.9999,-6.6437,0;3.669,-5.9006,0;3.706,-6.6068,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.7873,-2.0602,0;2.8483,1.7924,0;4.1098,-3.2697,0;1.142,-2.0089,0;

Duplicates ChEBI183830

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183830.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183830.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183830.sdf

Formula	C₁₆H₂₀N₂O₄
MW	304.35
InChIKey	NFVNYBJCJGKVQK-VEWCPZSHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.01
logP	3.0792
PSA	91.42
MR	83.1992
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.73408
PM7_Total_Energy_ev	-3789.71597
PM7_Electronic_Energy_ev	-28600.28957
PM7_Dipole_Debye	3.5914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.468
PM7_LUMO_Energy_ev	-0.142
PM7_COSMO_Area_square_ang	313.07
PM7_COSMO_Volue_cubic_ang	369.92
PM7_Electron_Affinity_ev	0.142
PM7_Ionization_Energy_ev	8.468
PM7_Energy_Gap_ev	8.326
PM7_Global_Hardness_ev	4.163
PM7_Global_Softness_ev	0.24021138601969733
PM7_Chemical_Potential_ev	-4.305
PM7_Electronigativity_ev	4.305
PM7_Back_Donation_Energy_ev	-1.04075
PM7_Electrophilicity_ev	2.225921811193851
OPENEYE_Name	(2~{S})-2-(~{tert}-butoxycarbonylamino)-3-(1~{H}-indol-3-yl)propanoic acid
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)OC(C)(C)C
Canonical_SMILES	O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
InChI	1/C16H20N2O4/c1-16(2,3)22-15(21)18-13(14(19)20)8-10-9-17-12-7-5-4-6-11(10)12/h4-7,9,13,17H,8H2,1-3H3,(H,18,21)(H,19,20)/f/h18-19H
InChI_3D	1S/C16H20N2O4/c1-16(2,3)22-15(21)18-13(14(19)20)8-10-9-17-12-7-5-4-6-11(10)12/h4-7,9,13,17H,8H2,1-3H3,(H,18,21)(H,19,20)/t13-/m0/s1
AuxInfo	1/1/N:11,12,13,1,2,3,4,14,5,7,6,8,15,9,10,16,17,18,19,21,20,22/E:(1,2,3)(19,20)/F:11,12,13,1,2,3,4,14,5,7,6,8,15,9,10,16,17,18,21,19,20,22/E:(1,2,3)/rA:42cCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;;s7;s9s14;s11s12s13;s5s8;s10s15;d9;d10;s9;s10s16;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s17;s18;s21;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;2.3607,-2.5236,0;2.9515,-3.9088,0;1.9222,-6.3461,0;1.8482,-4.9338,0;3.3345,-6.2722,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.5913,-5.603,0;2.6938,1.3169,0;3.6207,-3.1657,0;2.1527,-3.5018,0;1.9734,-3.7009,0;1.6176,-1.8544,0;3.2605,-4.8599,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;1.5506,-6.0115,0;2.2937,-6.6807,0;1.5876,-6.7177,0;1.5137,-5.3054,0;2.1828,-4.5623,0;1.4767,-4.5993,0;2.9999,-6.6437,0;3.669,-5.9006,0;3.706,-6.6068,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.7873,-2.0602,0;2.8483,1.7924,0;4.1098,-3.2697,0;1.142,-2.0089,0;
Duplicates	ChEBI183830
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183830.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183830.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183830.sdf