CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48493_s0 (14025)

Formula C₁₅H₂₂N₂O₄

MW 294.35

InChIKey UUSXEIQYCSXKPN-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 43

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.91

logP 2.8497

PSA 90.65

MR 80.0671

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.3681

PM7_Total_Energy_ev -3694.13791

PM7_Electronic_Energy_ev -27136.19406

PM7_Dipole_Debye 2.75954

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.272

PM7_LUMO_Energy_ev 0.346

PM7_COSMO_Area_square_ang 324.82

PM7_COSMO_Volue_cubic_ang 371.73

PM7_Electron_Affinity_ev -0.346

PM7_Ionization_Energy_ev 8.272

PM7_Energy_Gap_ev 8.618

PM7_Global_Hardness_ev 4.309

PM7_Global_Softness_ev 0.23207240659085634

PM7_Chemical_Potential_ev -3.963

PM7_Electronigativity_ev 3.963

PM7_Back_Donation_Energy_ev -1.07725

PM7_Electrophilicity_ev 1.8223913901137154

OPENEYE_Name methyl (2~{S})-3-(4-aminophenyl)-2-(~{tert}-butoxycarbonylamino)propanoate

SMILES c1cc(ccc1CC(C(=O)OC)NC(=O)OC(C)(C)C)N

Canonical_SMILES COC(=O)[C@H](Cc1ccc(cc1)N)NC(=O)OC(C)(C)C

InChI 1/C15H22N2O4/c1-15(2,3)21-14(19)17-12(13(18)20-4)9-10-5-7-11(16)8-6-10/h5-8,12H,9,16H2,1-4H3,(H,17,19)/f/h17H

InChI_3D 1S/C15H22N2O4/c1-15(2,3)21-14(19)17-12(13(18)20-4)9-10-5-7-11(16)8-6-10/h5-8,12H,9,16H2,1-4H3,(H,17,19)/t12-/m0/s1

AuxInfo 1/1/N:9,10,11,12,1,2,3,4,13,5,6,14,7,8,15,16,17,18,19,20,21/E:(1,2,3)(5,6)(7,8)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;s5;s7s13;s9s10s11;s6;s8s14;d7;d8;s7s12;s8s15;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s16;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;1.5,-1.134,0;3.5,-2.866,0;3.866,-1.5,0;2.134,-2.5,0;-1.7321,-3,0;0,-1,0;0,-2,0;3,-2,0;0,3.0104,0;1,-2,0;.866,-3.5,0;1,-.2679,0;-.866,-3.5,0;2.5,-1.134,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.067,-3.116,0;3.933,-2.616,0;3.75,-3.299,0;4.116,-1.933,0;3.616,-1.067,0;4.299,-1.25,0;1.884,-2.067,0;2.384,-2.933,0;1.701,-2.75,0;-1.9821,-3.433,0;-1.4821,-2.567,0;-2.1651,-2.75,0;-.5,-1,0;.5,-1,0;-.5,-2,0;-.433,3.2604,0;.433,3.2604,0;1.25,-2.433,0;

Duplicates ChEBI48493_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48493_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48493_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48493_s0.sdf

Formula	C₁₅H₂₂N₂O₄
MW	294.35
InChIKey	UUSXEIQYCSXKPN-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	43
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.91
logP	2.8497
PSA	90.65
MR	80.0671
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.3681
PM7_Total_Energy_ev	-3694.13791
PM7_Electronic_Energy_ev	-27136.19406
PM7_Dipole_Debye	2.75954
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.272
PM7_LUMO_Energy_ev	0.346
PM7_COSMO_Area_square_ang	324.82
PM7_COSMO_Volue_cubic_ang	371.73
PM7_Electron_Affinity_ev	-0.346
PM7_Ionization_Energy_ev	8.272
PM7_Energy_Gap_ev	8.618
PM7_Global_Hardness_ev	4.309
PM7_Global_Softness_ev	0.23207240659085634
PM7_Chemical_Potential_ev	-3.963
PM7_Electronigativity_ev	3.963
PM7_Back_Donation_Energy_ev	-1.07725
PM7_Electrophilicity_ev	1.8223913901137154
OPENEYE_Name	methyl (2~{S})-3-(4-aminophenyl)-2-(~{tert}-butoxycarbonylamino)propanoate
SMILES	c1cc(ccc1CC(C(=O)OC)NC(=O)OC(C)(C)C)N
Canonical_SMILES	COC(=O)[C@H](Cc1ccc(cc1)N)NC(=O)OC(C)(C)C
InChI	1/C15H22N2O4/c1-15(2,3)21-14(19)17-12(13(18)20-4)9-10-5-7-11(16)8-6-10/h5-8,12H,9,16H2,1-4H3,(H,17,19)/f/h17H
InChI_3D	1S/C15H22N2O4/c1-15(2,3)21-14(19)17-12(13(18)20-4)9-10-5-7-11(16)8-6-10/h5-8,12H,9,16H2,1-4H3,(H,17,19)/t12-/m0/s1
AuxInfo	1/1/N:9,10,11,12,1,2,3,4,13,5,6,14,7,8,15,16,17,18,19,20,21/E:(1,2,3)(5,6)(7,8)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;s5;s7s13;s9s10s11;s6;s8s14;d7;d8;s7s12;s8s15;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s16;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;1.5,-1.134,0;3.5,-2.866,0;3.866,-1.5,0;2.134,-2.5,0;-1.7321,-3,0;0,-1,0;0,-2,0;3,-2,0;0,3.0104,0;1,-2,0;.866,-3.5,0;1,-.2679,0;-.866,-3.5,0;2.5,-1.134,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.067,-3.116,0;3.933,-2.616,0;3.75,-3.299,0;4.116,-1.933,0;3.616,-1.067,0;4.299,-1.25,0;1.884,-2.067,0;2.384,-2.933,0;1.701,-2.75,0;-1.9821,-3.433,0;-1.4821,-2.567,0;-2.1651,-2.75,0;-.5,-1,0;.5,-1,0;-.5,-2,0;-.433,3.2604,0;.433,3.2604,0;1.25,-2.433,0;
Duplicates	ChEBI48493_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48493_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48493_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48493_s0.sdf