CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29737_p0 (8789)

Formula C₉H₁₂N₂O₂

MW 180.21

InChIKey CMUHFUGDYMFHEI-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.9

logP 1.5047

PSA 89.34

MR 49.9056

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.77189

PM7_Total_Energy_ev -2230.80687

PM7_Electronic_Energy_ev -12321.93937

PM7_Dipole_Debye 3.8274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.437

PM7_LUMO_Energy_ev 0.165

PM7_COSMO_Area_square_ang 211.4

PM7_COSMO_Volue_cubic_ang 221.9

PM7_Electron_Affinity_ev -0.165

PM7_Ionization_Energy_ev 8.437

PM7_Energy_Gap_ev 8.602

PM7_Global_Hardness_ev 4.301

PM7_Global_Softness_ev 0.23250406882120436

PM7_Chemical_Potential_ev -4.136

PM7_Electronigativity_ev 4.136

PM7_Back_Donation_Energy_ev -1.07525

PM7_Electrophilicity_ev 1.9886649616368286

OPENEYE_Name (2~{S})-2-amino-3-(4-aminophenyl)propanoic acid

SMILES c1cc(ccc1CC(C(=O)O)N)N

Canonical_SMILES N[C@H](C(=O)O)Cc1ccc(cc1)N

InChI 1/C9H12N2O2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,10-11H2,(H,12,13)/f/h12H

InChI_3D 1S/C9H12N2O2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,10-11H2,(H,12,13)/t8-/m0/s1

AuxInfo 1/1/N:1,2,3,4,8,5,6,9,7,10,11,12,13/E:(1,2)(3,4)(12,13)/F:1,2,3,4,8,5,6,9,7,10,11,13,12/E:(1,2)(3,4)/rA:25cCCCCCCCCCNNOOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s6;s9;d7;s7;s1;s2;s3;s4;s8;s8;s9;s10;s10;s11;s11;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-2,0;0,-1,0;0,-2,0;0,3.0104,0;0,-3,0;1.5,-2.866,0;1.5,-1.134,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-.5,-2,0;-.433,3.2604,0;.433,3.2604,0;.433,-3.25,0;-.433,-3.25,0;2,-1.134,0;

Duplicates ChEBI29737_p0;ChEBI143078_s0_p0;ChEBI143083_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29737_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29737_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29737_p0.sdf

Formula	C₉H₁₂N₂O₂
MW	180.21
InChIKey	CMUHFUGDYMFHEI-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.9
logP	1.5047
PSA	89.34
MR	49.9056
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.77189
PM7_Total_Energy_ev	-2230.80687
PM7_Electronic_Energy_ev	-12321.93937
PM7_Dipole_Debye	3.8274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.437
PM7_LUMO_Energy_ev	0.165
PM7_COSMO_Area_square_ang	211.4
PM7_COSMO_Volue_cubic_ang	221.9
PM7_Electron_Affinity_ev	-0.165
PM7_Ionization_Energy_ev	8.437
PM7_Energy_Gap_ev	8.602
PM7_Global_Hardness_ev	4.301
PM7_Global_Softness_ev	0.23250406882120436
PM7_Chemical_Potential_ev	-4.136
PM7_Electronigativity_ev	4.136
PM7_Back_Donation_Energy_ev	-1.07525
PM7_Electrophilicity_ev	1.9886649616368286
OPENEYE_Name	(2~{S})-2-amino-3-(4-aminophenyl)propanoic acid
SMILES	c1cc(ccc1CC(C(=O)O)N)N
Canonical_SMILES	N[C@H](C(=O)O)Cc1ccc(cc1)N
InChI	1/C9H12N2O2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,10-11H2,(H,12,13)/f/h12H
InChI_3D	1S/C9H12N2O2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,10-11H2,(H,12,13)/t8-/m0/s1
AuxInfo	1/1/N:1,2,3,4,8,5,6,9,7,10,11,12,13/E:(1,2)(3,4)(12,13)/F:1,2,3,4,8,5,6,9,7,10,11,13,12/E:(1,2)(3,4)/rA:25cCCCCCCCCCNNOOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s6;s9;d7;s7;s1;s2;s3;s4;s8;s8;s9;s10;s10;s11;s11;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-2,0;0,-1,0;0,-2,0;0,3.0104,0;0,-3,0;1.5,-2.866,0;1.5,-1.134,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-.5,-2,0;-.433,3.2604,0;.433,3.2604,0;.433,-3.25,0;-.433,-3.25,0;2,-1.134,0;
Duplicates	ChEBI29737_p0;ChEBI143078_s0_p0;ChEBI143083_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29737_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29737_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29737_p0.sdf