CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180526_s0_p0 (96341)

Formula C₁₀H₁₃NO₂

MW 179.22

InChIKey OFVBLKINTLPEGH-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 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 -1.7

logP 1.7314

PSA 63.32

MR 50.3082

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.42852

PM7_Total_Energy_ev -2180.91026

PM7_Electronic_Energy_ev -12591.88387

PM7_Dipole_Debye 3.05205

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.543

PM7_LUMO_Energy_ev 0.142

PM7_COSMO_Area_square_ang 207.19

PM7_COSMO_Volue_cubic_ang 230.59

PM7_Electron_Affinity_ev -0.142

PM7_Ionization_Energy_ev 9.543

PM7_Energy_Gap_ev 9.685

PM7_Global_Hardness_ev 4.8425

PM7_Global_Softness_ev 0.20650490449148168

PM7_Chemical_Potential_ev -4.7005

PM7_Electronigativity_ev 4.7005

PM7_Back_Donation_Energy_ev -1.210625

PM7_Electrophilicity_ev 2.281331982447083

OPENEYE_Name (3~{S})-3-amino-4-phenyl-butanoic acid

SMILES c1ccc(cc1)CC(CC(=O)O)N

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

InChI 1/C10H13NO2/c11-9(7-10(12)13)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(7-10(12)13)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;s7;s8s9;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;0,6.0104,0;0,3.0104,0;0,5.0104,0;0,4.0104,0;-1,4.0104,0;.866,6.5104,0;-.866,6.5104,0;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;.5,5.0104,0;-.5,5.0104,0;.5,4.0104,0;-1.25,3.5774,0;-1.25,4.4434,0;-.866,7.0104,0;

Duplicates ChEBI180526_s0_p0;ChEBI181741_p0;ChEBI181960_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180526_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180526_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180526_s0_p0.sdf

Formula	C₁₀H₁₃NO₂
MW	179.22
InChIKey	OFVBLKINTLPEGH-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	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	-1.7
logP	1.7314
PSA	63.32
MR	50.3082
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.42852
PM7_Total_Energy_ev	-2180.91026
PM7_Electronic_Energy_ev	-12591.88387
PM7_Dipole_Debye	3.05205
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.543
PM7_LUMO_Energy_ev	0.142
PM7_COSMO_Area_square_ang	207.19
PM7_COSMO_Volue_cubic_ang	230.59
PM7_Electron_Affinity_ev	-0.142
PM7_Ionization_Energy_ev	9.543
PM7_Energy_Gap_ev	9.685
PM7_Global_Hardness_ev	4.8425
PM7_Global_Softness_ev	0.20650490449148168
PM7_Chemical_Potential_ev	-4.7005
PM7_Electronigativity_ev	4.7005
PM7_Back_Donation_Energy_ev	-1.210625
PM7_Electrophilicity_ev	2.281331982447083
OPENEYE_Name	(3~{S})-3-amino-4-phenyl-butanoic acid
SMILES	c1ccc(cc1)CC(CC(=O)O)N
Canonical_SMILES	N[C@@H](Cc1ccccc1)CC(=O)O
InChI	1/C10H13NO2/c11-9(7-10(12)13)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(7-10(12)13)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;s7;s8s9;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;0,6.0104,0;0,3.0104,0;0,5.0104,0;0,4.0104,0;-1,4.0104,0;.866,6.5104,0;-.866,6.5104,0;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;.5,5.0104,0;-.5,5.0104,0;.5,4.0104,0;-1.25,3.5774,0;-1.25,4.4434,0;-.866,7.0104,0;
Duplicates	ChEBI180526_s0_p0;ChEBI181741_p0;ChEBI181960_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180526_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180526_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180526_s0_p0.sdf