CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189415_p0 (103648)

Formula C₇H₁₁N₃O₂

MW 169.18

InChIKey HRRYYCWYCMJNGA-PZWAIHAUNA-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 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.94

logP 0.4545

PSA 92

MR 42.4919

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.79201

PM7_Total_Energy_ev -2157.39072

PM7_Electronic_Energy_ev -11708.39342

PM7_Dipole_Debye 5.49965

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.568

PM7_LUMO_Energy_ev 0.417

PM7_COSMO_Area_square_ang 191.64

PM7_COSMO_Volue_cubic_ang 206.88

PM7_Electron_Affinity_ev -0.417

PM7_Ionization_Energy_ev 9.568

PM7_Energy_Gap_ev 9.985

PM7_Global_Hardness_ev 4.9925

PM7_Global_Softness_ev 0.200300450676014

PM7_Chemical_Potential_ev -4.5755

PM7_Electronigativity_ev 4.5755

PM7_Back_Donation_Energy_ev -1.248125

PM7_Electrophilicity_ev 2.096665022533801

OPENEYE_Name (2~{S})-2-amino-3-(1~{H}-imidazol-5-yl)-2-methyl-propanoic acid

SMILES c1c([nH]cn1)CC(C(=O)O)(C)N

Canonical_SMILES C[C@@](C(=O)O)(Cc1cnc[nH]1)N

InChI 1/C7H11N3O2/c1-7(8,6(11)12)2-5-3-9-4-10-5/h3-4H,2,8H2,1H3,(H,9,10)(H,11,12)/f/h10-11H

InChI_3D 1S/C7H11N3O2/c1-7(8,6(11)12)2-5-3-9-4-10-5/h3-4H,2,8H2,1H3,(H,9,10)(H,11,12)/t7-/m0/s1

AuxInfo 1/1/N:5,6,1,2,3,4,7,10,8,9,11,12/E:(11,12)/F:5,6,1,2,3,4,7,10,8,9,12,11/rA:23cCCCCCCCNNNOOHHHHHHHHHHH/rB:;d1;;;s3;s4s5s6;s1d2;s2s3;s7;d4;s4;s1;s2;s5;s5;s5;s6;s6;s9;s10;s10;s12;/rC:;1.3131,.9519,0;-.3065,.9519,0;-1.9002,2.5204,0;-3.16,1.8779,0;-1.2577,1.2606,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-2.5175,.618,0;-2.5696,3.2633,0;-.9221,2.7287,0;-.2944,-.4041,0;1.7888,1.1058,0;-3.0057,2.3534,0;-3.3144,1.4023,0;-3.6356,2.0322,0;-1.412,.785,0;-1.1034,1.7361,0;.4999,2.0426,0;-3.0065,.5139,0;-2.1828,.2466,0;-.7678,3.2043,0;

Duplicates ChEBI189415_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189415_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189415_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189415_p0.sdf

Formula	C₇H₁₁N₃O₂
MW	169.18
InChIKey	HRRYYCWYCMJNGA-PZWAIHAUNA-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	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.94
logP	0.4545
PSA	92
MR	42.4919
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.79201
PM7_Total_Energy_ev	-2157.39072
PM7_Electronic_Energy_ev	-11708.39342
PM7_Dipole_Debye	5.49965
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.568
PM7_LUMO_Energy_ev	0.417
PM7_COSMO_Area_square_ang	191.64
PM7_COSMO_Volue_cubic_ang	206.88
PM7_Electron_Affinity_ev	-0.417
PM7_Ionization_Energy_ev	9.568
PM7_Energy_Gap_ev	9.985
PM7_Global_Hardness_ev	4.9925
PM7_Global_Softness_ev	0.200300450676014
PM7_Chemical_Potential_ev	-4.5755
PM7_Electronigativity_ev	4.5755
PM7_Back_Donation_Energy_ev	-1.248125
PM7_Electrophilicity_ev	2.096665022533801
OPENEYE_Name	(2~{S})-2-amino-3-(1~{H}-imidazol-5-yl)-2-methyl-propanoic acid
SMILES	c1c([nH]cn1)CC(C(=O)O)(C)N
Canonical_SMILES	C[C@@](C(=O)O)(Cc1cnc[nH]1)N
InChI	1/C7H11N3O2/c1-7(8,6(11)12)2-5-3-9-4-10-5/h3-4H,2,8H2,1H3,(H,9,10)(H,11,12)/f/h10-11H
InChI_3D	1S/C7H11N3O2/c1-7(8,6(11)12)2-5-3-9-4-10-5/h3-4H,2,8H2,1H3,(H,9,10)(H,11,12)/t7-/m0/s1
AuxInfo	1/1/N:5,6,1,2,3,4,7,10,8,9,11,12/E:(11,12)/F:5,6,1,2,3,4,7,10,8,9,12,11/rA:23cCCCCCCCNNNOOHHHHHHHHHHH/rB:;d1;;;s3;s4s5s6;s1d2;s2s3;s7;d4;s4;s1;s2;s5;s5;s5;s6;s6;s9;s10;s10;s12;/rC:;1.3131,.9519,0;-.3065,.9519,0;-1.9002,2.5204,0;-3.16,1.8779,0;-1.2577,1.2606,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-2.5175,.618,0;-2.5696,3.2633,0;-.9221,2.7287,0;-.2944,-.4041,0;1.7888,1.1058,0;-3.0057,2.3534,0;-3.3144,1.4023,0;-3.6356,2.0322,0;-1.412,.785,0;-1.1034,1.7361,0;.4999,2.0426,0;-3.0065,.5139,0;-2.1828,.2466,0;-.7678,3.2043,0;
Duplicates	ChEBI189415_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189415_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189415_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189415_p0.sdf