CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI43103_p0 (13209)

Formula C₁₀H₁₃NO₂

MW 179.22

InChIKey JTTHKOPSMAVJFE-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.63

logP 1.7314

PSA 63.32

MR 50.3082

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.15031

PM7_Total_Energy_ev -2180.91498

PM7_Electronic_Energy_ev -12009.88676

PM7_Dipole_Debye 1.34037

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.663

PM7_LUMO_Energy_ev 0.136

PM7_COSMO_Area_square_ang 220.33

PM7_COSMO_Volue_cubic_ang 228.71

PM7_Electron_Affinity_ev -0.136

PM7_Ionization_Energy_ev 9.663

PM7_Energy_Gap_ev 9.799

PM7_Global_Hardness_ev 4.8995

PM7_Global_Softness_ev 0.20410245943463617

PM7_Chemical_Potential_ev -4.7635

PM7_Electronigativity_ev 4.7635

PM7_Back_Donation_Energy_ev -1.224875

PM7_Electrophilicity_ev 2.3156375395448516

OPENEYE_Name (2~{S})-2-amino-4-phenyl-butanoic acid

SMILES c1ccc(cc1)CCC(C(=O)O)N

Canonical_SMILES N[C@H](C(=O)O)CCc1ccccc1

InChI 1/C10H13NO2/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/f/h12H

InChI_3D 1S/C10H13NO2/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,8,9,6,10,7,11,12,13/E:(2,3)(4,5)(12,13)/F:1,2,3,4,5,8,9,6,10,7,11,13,12/E:(2,3)(4,5)/rA:26cCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s8;s7s9;s10;d7;s7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s11;s11;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,5.0104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;0,6.0104,0;-1.5,5.8764,0;-1.5,4.1444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;.5,5.0104,0;-.433,6.2604,0;.433,6.2604,0;-2,4.1444,0;

Duplicates ChEBI43103_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043000-0000043249/ChEBI43103_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043000-0000043249/ChEBI43103_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043000-0000043249/ChEBI43103_p0.sdf

Formula	C₁₀H₁₃NO₂
MW	179.22
InChIKey	JTTHKOPSMAVJFE-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.63
logP	1.7314
PSA	63.32
MR	50.3082
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.15031
PM7_Total_Energy_ev	-2180.91498
PM7_Electronic_Energy_ev	-12009.88676
PM7_Dipole_Debye	1.34037
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.663
PM7_LUMO_Energy_ev	0.136
PM7_COSMO_Area_square_ang	220.33
PM7_COSMO_Volue_cubic_ang	228.71
PM7_Electron_Affinity_ev	-0.136
PM7_Ionization_Energy_ev	9.663
PM7_Energy_Gap_ev	9.799
PM7_Global_Hardness_ev	4.8995
PM7_Global_Softness_ev	0.20410245943463617
PM7_Chemical_Potential_ev	-4.7635
PM7_Electronigativity_ev	4.7635
PM7_Back_Donation_Energy_ev	-1.224875
PM7_Electrophilicity_ev	2.3156375395448516
OPENEYE_Name	(2~{S})-2-amino-4-phenyl-butanoic acid
SMILES	c1ccc(cc1)CCC(C(=O)O)N
Canonical_SMILES	N[C@H](C(=O)O)CCc1ccccc1
InChI	1/C10H13NO2/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/f/h12H
InChI_3D	1S/C10H13NO2/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,8,9,6,10,7,11,12,13/E:(2,3)(4,5)(12,13)/F:1,2,3,4,5,8,9,6,10,7,11,13,12/E:(2,3)(4,5)/rA:26cCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s8;s7s9;s10;d7;s7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s11;s11;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,5.0104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;0,6.0104,0;-1.5,5.8764,0;-1.5,4.1444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;.5,5.0104,0;-.433,6.2604,0;.433,6.2604,0;-2,4.1444,0;
Duplicates	ChEBI43103_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043000-0000043249/ChEBI43103_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043000-0000043249/ChEBI43103_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043000-0000043249/ChEBI43103_p0.sdf