CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI43980_p0 (13302)

Formula C₁₀H₁₃NO₂

MW 179.22

InChIKey SCIFESDRCALIIM-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 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.63

logP 1.2926

PSA 49.33

MR 50.4025

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.15387

PM7_Total_Energy_ev -2180.49962

PM7_Electronic_Energy_ev -12354.96201

PM7_Dipole_Debye 3.18708

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.558

PM7_LUMO_Energy_ev 0.085

PM7_COSMO_Area_square_ang 216.25

PM7_COSMO_Volue_cubic_ang 229.64

PM7_Electron_Affinity_ev -0.085

PM7_Ionization_Energy_ev 9.558

PM7_Energy_Gap_ev 9.643

PM7_Global_Hardness_ev 4.8215

PM7_Global_Softness_ev 0.20740433475059628

PM7_Chemical_Potential_ev -4.7365

PM7_Electronigativity_ev 4.7365

PM7_Back_Donation_Energy_ev -1.205375

PM7_Electrophilicity_ev 2.3264992481592865

OPENEYE_Name (2~{S})-2-(methylamino)-3-phenyl-propanoic acid

SMILES c1ccc(cc1)CC(C(=O)O)NC

Canonical_SMILES CN[C@H](C(=O)O)Cc1ccccc1

InChI 1/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)/t9-/m0/s1

AuxInfo 1/1/N:8,1,2,3,4,5,9,6,10,7,11,12,13/E:(3,4)(5,6)(12,13)/F:8,1,2,3,4,5,9,6,10,7,11,13,12/E:(3,4)(5,6)/rA:26cCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7s9;s8s10;d7;s7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s11;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,4.0104,0;1.5,4.8764,0;0,3.0104,0;0,4.0104,0;1,4.0104,0;-1.5,3.1444,0;-1.5,4.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.067,5.1264,0;1.933,4.6264,0;1.75,5.3094,0;.5,3.0104,0;-.5,3.0104,0;0,4.5104,0;1.25,3.5774,0;-2,4.8764,0;

Duplicates ChEBI43980_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43980_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43980_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43980_p0.sdf

Formula	C₁₀H₁₃NO₂
MW	179.22
InChIKey	SCIFESDRCALIIM-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	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.63
logP	1.2926
PSA	49.33
MR	50.4025
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.15387
PM7_Total_Energy_ev	-2180.49962
PM7_Electronic_Energy_ev	-12354.96201
PM7_Dipole_Debye	3.18708
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.558
PM7_LUMO_Energy_ev	0.085
PM7_COSMO_Area_square_ang	216.25
PM7_COSMO_Volue_cubic_ang	229.64
PM7_Electron_Affinity_ev	-0.085
PM7_Ionization_Energy_ev	9.558
PM7_Energy_Gap_ev	9.643
PM7_Global_Hardness_ev	4.8215
PM7_Global_Softness_ev	0.20740433475059628
PM7_Chemical_Potential_ev	-4.7365
PM7_Electronigativity_ev	4.7365
PM7_Back_Donation_Energy_ev	-1.205375
PM7_Electrophilicity_ev	2.3264992481592865
OPENEYE_Name	(2~{S})-2-(methylamino)-3-phenyl-propanoic acid
SMILES	c1ccc(cc1)CC(C(=O)O)NC
Canonical_SMILES	CN[C@H](C(=O)O)Cc1ccccc1
InChI	1/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)/t9-/m0/s1
AuxInfo	1/1/N:8,1,2,3,4,5,9,6,10,7,11,12,13/E:(3,4)(5,6)(12,13)/F:8,1,2,3,4,5,9,6,10,7,11,13,12/E:(3,4)(5,6)/rA:26cCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7s9;s8s10;d7;s7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s11;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,4.0104,0;1.5,4.8764,0;0,3.0104,0;0,4.0104,0;1,4.0104,0;-1.5,3.1444,0;-1.5,4.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.067,5.1264,0;1.933,4.6264,0;1.75,5.3094,0;.5,3.0104,0;-.5,3.0104,0;0,4.5104,0;1.25,3.5774,0;-2,4.8764,0;
Duplicates	ChEBI43980_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43980_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43980_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43980_p0.sdf