CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29737_p7 (8790)

Formula C₉H₁₂N₂O₂

MW 180.21

InChIKey CMUHFUGDYMFHEI-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 26

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 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.19

logP 0.0876

PSA 90.96

MR 51.1633

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.05287

PM7_Total_Energy_ev -2229.95472

PM7_Electronic_Energy_ev -12205.44087

PM7_Dipole_Debye 12.99847

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.959

PM7_LUMO_Energy_ev -0.419

PM7_COSMO_Area_square_ang 211.78

PM7_COSMO_Volue_cubic_ang 220.36

PM7_Electron_Affinity_ev 0.419

PM7_Ionization_Energy_ev 8.959

PM7_Energy_Gap_ev 8.54

PM7_Global_Hardness_ev 4.27

PM7_Global_Softness_ev 0.234192037470726

PM7_Chemical_Potential_ev -4.689

PM7_Electronigativity_ev 4.689

PM7_Back_Donation_Energy_ev -1.0675

PM7_Electrophilicity_ev 2.574557494145199

OPENEYE_Name (2~{S})-3-(4-aminophenyl)-2-azaniumyl-propanoate

SMILES c1cc(ccc1CC(C(=O)[O-])[NH3+])N

Canonical_SMILES [NH3+][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/h11H

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)/p+1/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:m/E:m/rA:25cCCCCCCCCCNN+OO-HHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s6;s9;d7;s7;s1;s2;s3;s4;s8;s8;s9;s10;s10;s11;s11;s11;/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;-1,-2,0;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;0,-2.5,0;-.433,3.2604,0;.433,3.2604,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;

Duplicates ChEBI29737_p7;ChEBI143072;ChEBI143078_s0_p7;ChEBI143083_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29737_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29737_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29737_p7.sdf

Formula	C₉H₁₂N₂O₂
MW	180.21
InChIKey	CMUHFUGDYMFHEI-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	26
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	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.19
logP	0.0876
PSA	90.96
MR	51.1633
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.05287
PM7_Total_Energy_ev	-2229.95472
PM7_Electronic_Energy_ev	-12205.44087
PM7_Dipole_Debye	12.99847
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.959
PM7_LUMO_Energy_ev	-0.419
PM7_COSMO_Area_square_ang	211.78
PM7_COSMO_Volue_cubic_ang	220.36
PM7_Electron_Affinity_ev	0.419
PM7_Ionization_Energy_ev	8.959
PM7_Energy_Gap_ev	8.54
PM7_Global_Hardness_ev	4.27
PM7_Global_Softness_ev	0.234192037470726
PM7_Chemical_Potential_ev	-4.689
PM7_Electronigativity_ev	4.689
PM7_Back_Donation_Energy_ev	-1.0675
PM7_Electrophilicity_ev	2.574557494145199
OPENEYE_Name	(2~{S})-3-(4-aminophenyl)-2-azaniumyl-propanoate
SMILES	c1cc(ccc1CC(C(=O)[O-])[NH3+])N
Canonical_SMILES	[NH3+][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/h11H
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)/p+1/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:m/E:m/rA:25cCCCCCCCCCNN+OO-HHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s6;s9;d7;s7;s1;s2;s3;s4;s8;s8;s9;s10;s10;s11;s11;s11;/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;-1,-2,0;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;0,-2.5,0;-.433,3.2604,0;.433,3.2604,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;
Duplicates	ChEBI29737_p7;ChEBI143072;ChEBI143078_s0_p7;ChEBI143083_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29737_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29737_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29737_p7.sdf