CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2645_m3_s0_p0 (730)

Formula C₉H₁₁NO₂

MW 165.19

InChIKey COLNVLDHVKWLRT-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.13

logP 1.3413

PSA 63.32

MR 45.5012

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.75937

PM7_Total_Energy_ev -2030.87651

PM7_Electronic_Energy_ev -10816.34358

PM7_Dipole_Debye 2.62747

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.717

PM7_LUMO_Energy_ev -0.01

PM7_COSMO_Area_square_ang 197.63

PM7_COSMO_Volue_cubic_ang 209.21

PM7_Electron_Affinity_ev 0.01

PM7_Ionization_Energy_ev 9.717

PM7_Energy_Gap_ev 9.707

PM7_Global_Hardness_ev 4.8535

PM7_Global_Softness_ev 0.2060368806016277

PM7_Chemical_Potential_ev -4.8635

PM7_Electronigativity_ev 4.8635

PM7_Back_Donation_Energy_ev -1.213375

PM7_Electrophilicity_ev 2.4367603018440303

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

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)/f/h11H

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:1,2,3,4,5,8,6,9,7,10,12,11/E:(2,3)(4,5)/rA:23cCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;s9;d7;s7;s1;s2;s3;s4;s5;s8;s8;s9;s10;s10;s12;/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;-1.5,4.8764,0;-1.5,3.1444,0;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;-.433,5.2604,0;.433,5.2604,0;-2,3.1444,0;

Duplicates ChEBI2645_m3_s0_p0;ChEBI16998_p0;ChEBI76052_s0_p0;ChEBI176650_p0;ChEBI178064_p0;ChEBI192084_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2645_m3_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2645_m3_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2645_m3_s0_p0.sdf

Formula	C₉H₁₁NO₂
MW	165.19
InChIKey	COLNVLDHVKWLRT-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.13
logP	1.3413
PSA	63.32
MR	45.5012
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.75937
PM7_Total_Energy_ev	-2030.87651
PM7_Electronic_Energy_ev	-10816.34358
PM7_Dipole_Debye	2.62747
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.717
PM7_LUMO_Energy_ev	-0.01
PM7_COSMO_Area_square_ang	197.63
PM7_COSMO_Volue_cubic_ang	209.21
PM7_Electron_Affinity_ev	0.01
PM7_Ionization_Energy_ev	9.717
PM7_Energy_Gap_ev	9.707
PM7_Global_Hardness_ev	4.8535
PM7_Global_Softness_ev	0.2060368806016277
PM7_Chemical_Potential_ev	-4.8635
PM7_Electronigativity_ev	4.8635
PM7_Back_Donation_Energy_ev	-1.213375
PM7_Electrophilicity_ev	2.4367603018440303
OPENEYE_Name	(2~{S})-2-amino-3-phenyl-propanoic acid
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)/f/h11H
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:1,2,3,4,5,8,6,9,7,10,12,11/E:(2,3)(4,5)/rA:23cCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;s9;d7;s7;s1;s2;s3;s4;s5;s8;s8;s9;s10;s10;s12;/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;-1.5,4.8764,0;-1.5,3.1444,0;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;-.433,5.2604,0;.433,5.2604,0;-2,3.1444,0;
Duplicates	ChEBI2645_m3_s0_p0;ChEBI16998_p0;ChEBI76052_s0_p0;ChEBI176650_p0;ChEBI178064_p0;ChEBI192084_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2645_m3_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2645_m3_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2645_m3_s0_p0.sdf