CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27596_p0 (7709)

Formula C₇H₁₁N₃O₂

MW 169.18

InChIKey JDHILDINMRGULE-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 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -4.18

logP 0.0748

PSA 81.14

MR 42.5482

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.60765

PM7_Total_Energy_ev -2157.25731

PM7_Electronic_Energy_ev -11589.876

PM7_Dipole_Debye 4.33458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.479

PM7_LUMO_Energy_ev 0.323

PM7_COSMO_Area_square_ang 195.84

PM7_COSMO_Volue_cubic_ang 208.04

PM7_Electron_Affinity_ev -0.323

PM7_Ionization_Energy_ev 9.479

PM7_Energy_Gap_ev 9.802

PM7_Global_Hardness_ev 4.901

PM7_Global_Softness_ev 0.20403999183840033

PM7_Chemical_Potential_ev -4.578

PM7_Electronigativity_ev 4.578

PM7_Back_Donation_Energy_ev -1.22525

PM7_Electrophilicity_ev 2.1381436441542543

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

SMILES c1c(n(cn1)C)CC(C(=O)O)N

Canonical_SMILES Cn1cncc1C[C@@H](C(=O)O)N

InChI 1/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1

AuxInfo 1/1/N:5,6,1,2,3,7,4,10,8,9,11,12/E:(11,12)/F:5,6,1,2,3,7,4,10,8,9,12,11/rA:23cCCCCCCCNNNOOHHHHHHHHHHH/rB:;d1;;;s3;s4s6;s1d2;s2s3s5;s7;d4;s4;s1;s2;s5;s5;s5;s6;s6;s7;s10;s10;s12;/rC:;1.3131,.9519,0;-.3065,.9519,0;-3.16,1.8779,0;.4992,2.5426,0;-1.2577,1.2606,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-1.9002,2.5204,0;-3.3683,2.8559,0;-3.9029,1.2084,0;-.2944,-.4041,0;1.7888,1.1058,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-2.2349,2.8918,0;-1.4112,2.6245,0;-4.3785,1.3628,0;

Duplicates ChEBI27596_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27596_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27596_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27596_p0.sdf

Formula	C₇H₁₁N₃O₂
MW	169.18
InChIKey	JDHILDINMRGULE-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	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-4.18
logP	0.0748
PSA	81.14
MR	42.5482
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.60765
PM7_Total_Energy_ev	-2157.25731
PM7_Electronic_Energy_ev	-11589.876
PM7_Dipole_Debye	4.33458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.479
PM7_LUMO_Energy_ev	0.323
PM7_COSMO_Area_square_ang	195.84
PM7_COSMO_Volue_cubic_ang	208.04
PM7_Electron_Affinity_ev	-0.323
PM7_Ionization_Energy_ev	9.479
PM7_Energy_Gap_ev	9.802
PM7_Global_Hardness_ev	4.901
PM7_Global_Softness_ev	0.20403999183840033
PM7_Chemical_Potential_ev	-4.578
PM7_Electronigativity_ev	4.578
PM7_Back_Donation_Energy_ev	-1.22525
PM7_Electrophilicity_ev	2.1381436441542543
OPENEYE_Name	(2~{S})-2-amino-3-(3-methylimidazol-4-yl)propanoic acid
SMILES	c1c(n(cn1)C)CC(C(=O)O)N
Canonical_SMILES	Cn1cncc1C[C@@H](C(=O)O)N
InChI	1/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
AuxInfo	1/1/N:5,6,1,2,3,7,4,10,8,9,11,12/E:(11,12)/F:5,6,1,2,3,7,4,10,8,9,12,11/rA:23cCCCCCCCNNNOOHHHHHHHHHHH/rB:;d1;;;s3;s4s6;s1d2;s2s3s5;s7;d4;s4;s1;s2;s5;s5;s5;s6;s6;s7;s10;s10;s12;/rC:;1.3131,.9519,0;-.3065,.9519,0;-3.16,1.8779,0;.4992,2.5426,0;-1.2577,1.2606,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-1.9002,2.5204,0;-3.3683,2.8559,0;-3.9029,1.2084,0;-.2944,-.4041,0;1.7888,1.1058,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-2.2349,2.8918,0;-1.4112,2.6245,0;-4.3785,1.3628,0;
Duplicates	ChEBI27596_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27596_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27596_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27596_p0.sdf