CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16029_p7_t0 (5351)

Formula C₈H₁₃N₃O₂

MW 183.21

InChIKey IMOBSLOLPCWZKQ-FLKJISBTNA-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 -31.696

PM7_Total_Energy_ev -2306.01586

PM7_Electronic_Energy_ev -13223.68734

PM7_Dipole_Debye 11.81405

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.936

PM7_LUMO_Energy_ev 0.216

PM7_COSMO_Area_square_ang 209.74

PM7_COSMO_Volue_cubic_ang 224.7

PM7_Electron_Affinity_ev -0.216

PM7_Ionization_Energy_ev 8.936

PM7_Energy_Gap_ev 9.152

PM7_Global_Hardness_ev 4.576

PM7_Global_Softness_ev 0.21853146853146854

PM7_Chemical_Potential_ev -4.36

PM7_Electronigativity_ev 4.36

PM7_Back_Donation_Energy_ev -1.144

PM7_Electrophilicity_ev 2.077097902097902

OPENEYE_Name (2~{S})-2-(dimethylammonio)-3-(1~{H}-imidazol-4-yl)propanoate

SMILES c1c(nc[nH]1)CC(C(=O)[O-])[NH+](C)C

Canonical_SMILES OC(=O)[C@@H]([NH+](C)C)Cc1nc[nH]c1

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/h9,11H

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:5,6,7,1,2,3,8,4,10,9,11,12,13/E:(1,2)(12,13)/F:m/E:m/rA:26cCCCCCCCCNNN+OO-HHHHHHHHHHHHH/rB:;d1;;;;s3;s4s7;d2s3;s1s2;s5s6s8;d4;s4;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s10;s11;/rC:;1.6196,0,0;.3065,-.9519,0;-1.6795,-1.9795,0;-.6518,-3.9655,0;-2.0489,-4.1848,0;-.2824,-1.7601,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;-1.4601,-3.3766,0;-1.5736,-.9851,0;-2.5935,-2.385,0;-.4756,.1543,0;2.0953,.1539,0;-.3574,-3.5613,0;-.9463,-4.3696,0;-.2477,-4.2599,0;-1.6448,-4.4793,0;-2.4531,-3.8904,0;-2.3434,-4.589,0;-.6865,-1.4657,0;.1218,-2.0546,0;-.4671,-2.8628,0;.8064,1.0907,0;-1.8642,-3.0822,0;

Duplicates ChEBI16029_p7_t0;ChEBI57610_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16029_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16029_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16029_p7_t0.sdf

Formula	C₈H₁₃N₃O₂
MW	183.21
InChIKey	IMOBSLOLPCWZKQ-FLKJISBTNA-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	-31.696
PM7_Total_Energy_ev	-2306.01586
PM7_Electronic_Energy_ev	-13223.68734
PM7_Dipole_Debye	11.81405
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.936
PM7_LUMO_Energy_ev	0.216
PM7_COSMO_Area_square_ang	209.74
PM7_COSMO_Volue_cubic_ang	224.7
PM7_Electron_Affinity_ev	-0.216
PM7_Ionization_Energy_ev	8.936
PM7_Energy_Gap_ev	9.152
PM7_Global_Hardness_ev	4.576
PM7_Global_Softness_ev	0.21853146853146854
PM7_Chemical_Potential_ev	-4.36
PM7_Electronigativity_ev	4.36
PM7_Back_Donation_Energy_ev	-1.144
PM7_Electrophilicity_ev	2.077097902097902
OPENEYE_Name	(2~{S})-2-(dimethylammonio)-3-(1~{H}-imidazol-4-yl)propanoate
SMILES	c1c(nc[nH]1)CC(C(=O)[O-])[NH+](C)C
Canonical_SMILES	OC(=O)[C@@H]([NH+](C)C)Cc1nc[nH]c1
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/h9,11H
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:5,6,7,1,2,3,8,4,10,9,11,12,13/E:(1,2)(12,13)/F:m/E:m/rA:26cCCCCCCCCNNN+OO-HHHHHHHHHHHHH/rB:;d1;;;;s3;s4s7;d2s3;s1s2;s5s6s8;d4;s4;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s10;s11;/rC:;1.6196,0,0;.3065,-.9519,0;-1.6795,-1.9795,0;-.6518,-3.9655,0;-2.0489,-4.1848,0;-.2824,-1.7601,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;-1.4601,-3.3766,0;-1.5736,-.9851,0;-2.5935,-2.385,0;-.4756,.1543,0;2.0953,.1539,0;-.3574,-3.5613,0;-.9463,-4.3696,0;-.2477,-4.2599,0;-1.6448,-4.4793,0;-2.4531,-3.8904,0;-2.3434,-4.589,0;-.6865,-1.4657,0;.1218,-2.0546,0;-.4671,-2.8628,0;.8064,1.0907,0;-1.8642,-3.0822,0;
Duplicates	ChEBI16029_p7_t0;ChEBI57610_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16029_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16029_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16029_p7_t0.sdf