CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16029_p0_t1 (5350)

Formula C₈H₁₃N₃O₂

MW 183.21

InChIKey IMOBSLOLPCWZKQ-PZWAIHAUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.74

logP -1.4501

PSA 70.42

MR 48.7072

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.77672

PM7_Total_Energy_ev -2306.07089

PM7_Electronic_Energy_ev -13255.59122

PM7_Dipole_Debye 10.9588

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.293

PM7_LUMO_Energy_ev -0.499

PM7_COSMO_Area_square_ang 210.05

PM7_COSMO_Volue_cubic_ang 224.96

PM7_Electron_Affinity_ev 0.499

PM7_Ionization_Energy_ev 9.293

PM7_Energy_Gap_ev 8.794

PM7_Global_Hardness_ev 4.397

PM7_Global_Softness_ev 0.22742779167614283

PM7_Chemical_Potential_ev -4.896

PM7_Electronigativity_ev 4.896

PM7_Back_Donation_Energy_ev -1.09925

PM7_Electrophilicity_ev 2.725814873777576

OPENEYE_Name (2~{S})-2-(dimethylammonio)-3-(1~{H}-imidazol-5-yl)propanoate

SMILES c1c([nH]cn1)CC(C(=O)[O-])[NH+](C)C

Canonical_SMILES OC(=O)[C@@H]([NH+](C)C)Cc1[nH]cnc1

InChI 1/C8H13N3O2/c1-11(2)7(8(12)13)3-6-4-9-5-10-6/h4-5,7H,3H2,1-2H3,(H,9,10)(H,12,13)/f/h10-11H

InChI_3D 1S/C8H13N3O2/c1-11(2)7(8(12)13)3-6-4-9-5-10-6/h4-5,7H,3H2,1-2H3,(H,9,10)(H,12,13)/p+1/t7-/m0/s1

AuxInfo 1/1/N:5,6,7,1,2,3,8,4,9,10,11,12,13/E:(1,2)(12,13)/F:m/E:m/rA:26cCCCCCCCCNNN+O-OHHHHHHHHHHHHH/rB:;d1;;;;s3;s4s7;s1d2;s2s3;s5s6s8;s4;d4;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s10;s11;/rC:;1.3131,.9519,0;-.3065,.9519,0;-2.5175,.618,0;-2.8514,2.829,0;-4.1112,2.1865,0;-1.2577,1.2606,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-3.16,1.8779,0;-3.4956,.4097,0;-1.8481,-.1249,0;-.2944,-.4041,0;1.7888,1.1058,0;-2.3758,2.6747,0;-3.327,2.9834,0;-2.6971,3.3046,0;-3.9569,2.6621,0;-4.2655,1.7109,0;-4.5868,2.3408,0;-1.412,.785,0;-1.1034,1.7361,0;-2.0545,2.0448,0;.4999,2.0426,0;-3.3144,1.4023,0;

Duplicates ChEBI16029_p0_t1;ChEBI16029_p7_t1;ChEBI57610_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16029_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16029_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16029_p0_t1.sdf

Formula	C₈H₁₃N₃O₂
MW	183.21
InChIKey	IMOBSLOLPCWZKQ-PZWAIHAUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.74
logP	-1.4501
PSA	70.42
MR	48.7072
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.77672
PM7_Total_Energy_ev	-2306.07089
PM7_Electronic_Energy_ev	-13255.59122
PM7_Dipole_Debye	10.9588
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.293
PM7_LUMO_Energy_ev	-0.499
PM7_COSMO_Area_square_ang	210.05
PM7_COSMO_Volue_cubic_ang	224.96
PM7_Electron_Affinity_ev	0.499
PM7_Ionization_Energy_ev	9.293
PM7_Energy_Gap_ev	8.794
PM7_Global_Hardness_ev	4.397
PM7_Global_Softness_ev	0.22742779167614283
PM7_Chemical_Potential_ev	-4.896
PM7_Electronigativity_ev	4.896
PM7_Back_Donation_Energy_ev	-1.09925
PM7_Electrophilicity_ev	2.725814873777576
OPENEYE_Name	(2~{S})-2-(dimethylammonio)-3-(1~{H}-imidazol-5-yl)propanoate
SMILES	c1c([nH]cn1)CC(C(=O)[O-])[NH+](C)C
Canonical_SMILES	OC(=O)[C@@H]([NH+](C)C)Cc1[nH]cnc1
InChI	1/C8H13N3O2/c1-11(2)7(8(12)13)3-6-4-9-5-10-6/h4-5,7H,3H2,1-2H3,(H,9,10)(H,12,13)/f/h10-11H
InChI_3D	1S/C8H13N3O2/c1-11(2)7(8(12)13)3-6-4-9-5-10-6/h4-5,7H,3H2,1-2H3,(H,9,10)(H,12,13)/p+1/t7-/m0/s1
AuxInfo	1/1/N:5,6,7,1,2,3,8,4,9,10,11,12,13/E:(1,2)(12,13)/F:m/E:m/rA:26cCCCCCCCCNNN+O-OHHHHHHHHHHHHH/rB:;d1;;;;s3;s4s7;s1d2;s2s3;s5s6s8;s4;d4;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s10;s11;/rC:;1.3131,.9519,0;-.3065,.9519,0;-2.5175,.618,0;-2.8514,2.829,0;-4.1112,2.1865,0;-1.2577,1.2606,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-3.16,1.8779,0;-3.4956,.4097,0;-1.8481,-.1249,0;-.2944,-.4041,0;1.7888,1.1058,0;-2.3758,2.6747,0;-3.327,2.9834,0;-2.6971,3.3046,0;-3.9569,2.6621,0;-4.2655,1.7109,0;-4.5868,2.3408,0;-1.412,.785,0;-1.1034,1.7361,0;-2.0545,2.0448,0;.4999,2.0426,0;-3.3144,1.4023,0;
Duplicates	ChEBI16029_p0_t1;ChEBI16029_p7_t1;ChEBI57610_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16029_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16029_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16029_p0_t1.sdf