CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27596_p7 (7710)

Formula C₇H₁₁N₃O₂

MW 169.18

InChIKey JDHILDINMRGULE-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 24

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 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.47

logP -1.3423

PSA 82.76

MR 43.8059

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.13843

PM7_Total_Energy_ev -2156.33567

PM7_Electronic_Energy_ev -11495.01507

PM7_Dipole_Debye 8.51041

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.497

PM7_LUMO_Energy_ev -0.045

PM7_COSMO_Area_square_ang 195.79

PM7_COSMO_Volue_cubic_ang 204.39

PM7_Electron_Affinity_ev 0.045

PM7_Ionization_Energy_ev 9.497

PM7_Energy_Gap_ev 9.452

PM7_Global_Hardness_ev 4.726

PM7_Global_Softness_ev 0.21159542953872196

PM7_Chemical_Potential_ev -4.771

PM7_Electronigativity_ev 4.771

PM7_Back_Donation_Energy_ev -1.1815

PM7_Electrophilicity_ev 2.408214240372408

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

SMILES c1c(n(cn1)C)CC(C(=O)[O-])[NH3+]

Canonical_SMILES Cn1cncc1C[C@H]([NH3+])C(=O)O

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/h8H

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)/p+1/t6-/m0/s1

AuxInfo 1/1/N:5,6,1,2,3,7,4,10,8,9,11,12/E:(11,12)/F:m/E:m/rA:23cCCCCCCCNNN+OO-HHHHHHHHHHH/rB:;d1;;;s3;s4s6;s1d2;s2s3s5;s7;d4;s4;s1;s2;s5;s5;s5;s6;s6;s7;s10;s10;s10;/rC:;1.3131,.9519,0;-.3065,.9519,0;-2.5175,.618,0;.4992,2.5426,0;-1.2577,1.2606,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-3.16,1.8779,0;-1.8481,-.1249,0;-3.4956,.4097,0;-.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;-2.0545,2.0448,0;-3.0057,2.3534,0;-3.3144,1.4023,0;-3.6356,2.0322,0;

Duplicates ChEBI27596_p7;ChEBI143076

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27596_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27596_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27596_p7.sdf

Formula	C₇H₁₁N₃O₂
MW	169.18
InChIKey	JDHILDINMRGULE-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	24
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	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.47
logP	-1.3423
PSA	82.76
MR	43.8059
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.13843
PM7_Total_Energy_ev	-2156.33567
PM7_Electronic_Energy_ev	-11495.01507
PM7_Dipole_Debye	8.51041
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.497
PM7_LUMO_Energy_ev	-0.045
PM7_COSMO_Area_square_ang	195.79
PM7_COSMO_Volue_cubic_ang	204.39
PM7_Electron_Affinity_ev	0.045
PM7_Ionization_Energy_ev	9.497
PM7_Energy_Gap_ev	9.452
PM7_Global_Hardness_ev	4.726
PM7_Global_Softness_ev	0.21159542953872196
PM7_Chemical_Potential_ev	-4.771
PM7_Electronigativity_ev	4.771
PM7_Back_Donation_Energy_ev	-1.1815
PM7_Electrophilicity_ev	2.408214240372408
OPENEYE_Name	(2~{S})-2-azaniumyl-3-(3-methylimidazol-4-yl)propanoate
SMILES	c1c(n(cn1)C)CC(C(=O)[O-])[NH3+]
Canonical_SMILES	Cn1cncc1C[C@H]([NH3+])C(=O)O
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/h8H
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)/p+1/t6-/m0/s1
AuxInfo	1/1/N:5,6,1,2,3,7,4,10,8,9,11,12/E:(11,12)/F:m/E:m/rA:23cCCCCCCCNNN+OO-HHHHHHHHHHH/rB:;d1;;;s3;s4s6;s1d2;s2s3s5;s7;d4;s4;s1;s2;s5;s5;s5;s6;s6;s7;s10;s10;s10;/rC:;1.3131,.9519,0;-.3065,.9519,0;-2.5175,.618,0;.4992,2.5426,0;-1.2577,1.2606,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-3.16,1.8779,0;-1.8481,-.1249,0;-3.4956,.4097,0;-.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;-2.0545,2.0448,0;-3.0057,2.3534,0;-3.3144,1.4023,0;-3.6356,2.0322,0;
Duplicates	ChEBI27596_p7;ChEBI143076
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27596_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27596_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27596_p7.sdf