CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32486_p0 (10301)

Formula C₉H₁₀NO₂

MW 164.18

InChIKey COLNVLDHVKWLRT-NBWRHNJJNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 23

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.42

logP 1.3413

PSA 63.32

MR 45.5012

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.87432

PM7_Total_Energy_ev -2019.0336

PM7_Electronic_Energy_ev -10446.4329

PM7_Dipole_Debye 10.4192

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.641

PM7_LUMO_Energy_ev 3.086

PM7_COSMO_Area_square_ang 195.91

PM7_COSMO_Volue_cubic_ang 202.97

PM7_Electron_Affinity_ev -3.086

PM7_Ionization_Energy_ev 4.641

PM7_Energy_Gap_ev 7.727

PM7_Global_Hardness_ev 3.8635

PM7_Global_Softness_ev 0.2588326646822829

PM7_Chemical_Potential_ev -0.7775

PM7_Electronigativity_ev 0.7775

PM7_Back_Donation_Energy_ev -0.965875

PM7_Electrophilicity_ev 0.07823298175229713

OPENEYE_Name (2~{S})-2-amino-3-phenyl-propanoate

SMILES c1ccc(cc1)CC(C(=O)[O-])N

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

InChI 1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p-1/fC9H10NO2/q-1

InChI_3D 1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,8,6,9,7,10,11,12/E:(2,3)(4,5)(11,12)/F:m/E:m/rA:22cCCCCCCCCCNO-OHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;s9;s7;d7;s1;s2;s3;s4;s5;s8;s8;s9;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,4.0104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;-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;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.433,5.2604,0;.433,5.2604,0;

Duplicates ChEBI32486_p0;ChEBI32494_p0;ChEBI32504_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32486_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32486_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32486_p0.sdf

Formula	C₉H₁₀NO₂
MW	164.18
InChIKey	COLNVLDHVKWLRT-NBWRHNJJNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	23
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.42
logP	1.3413
PSA	63.32
MR	45.5012
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.87432
PM7_Total_Energy_ev	-2019.0336
PM7_Electronic_Energy_ev	-10446.4329
PM7_Dipole_Debye	10.4192
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.641
PM7_LUMO_Energy_ev	3.086
PM7_COSMO_Area_square_ang	195.91
PM7_COSMO_Volue_cubic_ang	202.97
PM7_Electron_Affinity_ev	-3.086
PM7_Ionization_Energy_ev	4.641
PM7_Energy_Gap_ev	7.727
PM7_Global_Hardness_ev	3.8635
PM7_Global_Softness_ev	0.2588326646822829
PM7_Chemical_Potential_ev	-0.7775
PM7_Electronigativity_ev	0.7775
PM7_Back_Donation_Energy_ev	-0.965875
PM7_Electrophilicity_ev	0.07823298175229713
OPENEYE_Name	(2~{S})-2-amino-3-phenyl-propanoate
SMILES	c1ccc(cc1)CC(C(=O)[O-])N
Canonical_SMILES	N[C@H](C(=O)O)Cc1ccccc1
InChI	1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p-1/fC9H10NO2/q-1
InChI_3D	1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,8,6,9,7,10,11,12/E:(2,3)(4,5)(11,12)/F:m/E:m/rA:22cCCCCCCCCCNO-OHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;s9;s7;d7;s1;s2;s3;s4;s5;s8;s8;s9;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,4.0104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;-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;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.433,5.2604,0;.433,5.2604,0;
Duplicates	ChEBI32486_p0;ChEBI32494_p0;ChEBI32504_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32486_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32486_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32486_p0.sdf