CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50601_p7_t0 (14448)

Formula C₇H₁₁N₃O₂

MW 169.18

InChIKey CYZKJBZEIFWZSR-DEPUQRHONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

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 -3.12

logP -1.4014

PSA 82.59

MR 43.8059

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.37924

PM7_Total_Energy_ev -2156.47347

PM7_Electronic_Energy_ev -11531.18261

PM7_Dipole_Debye 14.32748

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.864

PM7_LUMO_Energy_ev -0.204

PM7_COSMO_Area_square_ang 196.48

PM7_COSMO_Volue_cubic_ang 200.24

PM7_Electron_Affinity_ev 0.204

PM7_Ionization_Energy_ev 8.864

PM7_Energy_Gap_ev 8.66

PM7_Global_Hardness_ev 4.33

PM7_Global_Softness_ev 0.23094688221709006

PM7_Chemical_Potential_ev -4.534

PM7_Electronigativity_ev 4.534

PM7_Back_Donation_Energy_ev -1.0825

PM7_Electrophilicity_ev 2.373805542725173

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

SMILES c1c(nc[nH]1)CC(C(=O)[O-])[NH2+]C

Canonical_SMILES C[NH2+][C@H](C(=O)O)Cc1c[nH]cn1

InChI 1/C7H11N3O2/c1-8-6(7(11)12)2-5-3-9-4-10-5/h3-4,6,8H,2H2,1H3,(H,9,10)(H,11,12)/f/h8-9H

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

AuxInfo 1/1/N:5,6,1,2,3,7,4,10,9,8,11,12/E:(11,12)/F:m/E:m/rA:23cCCCCCCCNNN+OO-HHHHHHHHHHH/rB:;d1;;;s3;s4s6;d2s3;s1s2;s5s7;d4;s4;s1;s2;s5;s5;s5;s6;s6;s7;s9;s10;s10;/rC:;1.6196,0,0;.3065,-.9519,0;-1.6795,-1.9795,0;-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;-1.6448,-4.4793,0;-2.4531,-3.8904,0;-2.3434,-4.589,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;.8064,1.0907,0;-1.8642,-3.0822,0;-1.056,-3.671,0;

Duplicates ChEBI50601_p7_t0;ChEBI75895_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50601_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50601_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50601_p7_t0.sdf

Formula	C₇H₁₁N₃O₂
MW	169.18
InChIKey	CYZKJBZEIFWZSR-DEPUQRHONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
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	-3.12
logP	-1.4014
PSA	82.59
MR	43.8059
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.37924
PM7_Total_Energy_ev	-2156.47347
PM7_Electronic_Energy_ev	-11531.18261
PM7_Dipole_Debye	14.32748
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.864
PM7_LUMO_Energy_ev	-0.204
PM7_COSMO_Area_square_ang	196.48
PM7_COSMO_Volue_cubic_ang	200.24
PM7_Electron_Affinity_ev	0.204
PM7_Ionization_Energy_ev	8.864
PM7_Energy_Gap_ev	8.66
PM7_Global_Hardness_ev	4.33
PM7_Global_Softness_ev	0.23094688221709006
PM7_Chemical_Potential_ev	-4.534
PM7_Electronigativity_ev	4.534
PM7_Back_Donation_Energy_ev	-1.0825
PM7_Electrophilicity_ev	2.373805542725173
OPENEYE_Name	(2~{S})-3-(1~{H}-imidazol-4-yl)-2-(methylammonio)propanoate
SMILES	c1c(nc[nH]1)CC(C(=O)[O-])[NH2+]C
Canonical_SMILES	C[NH2+][C@H](C(=O)O)Cc1c[nH]cn1
InChI	1/C7H11N3O2/c1-8-6(7(11)12)2-5-3-9-4-10-5/h3-4,6,8H,2H2,1H3,(H,9,10)(H,11,12)/f/h8-9H
InChI_3D	1S/C7H11N3O2/c1-8-6(7(11)12)2-5-3-9-4-10-5/h3-4,6,8H,2H2,1H3,(H,9,10)(H,11,12)/p+1/t6-/m0/s1
AuxInfo	1/1/N:5,6,1,2,3,7,4,10,9,8,11,12/E:(11,12)/F:m/E:m/rA:23cCCCCCCCNNN+OO-HHHHHHHHHHH/rB:;d1;;;s3;s4s6;d2s3;s1s2;s5s7;d4;s4;s1;s2;s5;s5;s5;s6;s6;s7;s9;s10;s10;/rC:;1.6196,0,0;.3065,-.9519,0;-1.6795,-1.9795,0;-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;-1.6448,-4.4793,0;-2.4531,-3.8904,0;-2.3434,-4.589,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;.8064,1.0907,0;-1.8642,-3.0822,0;-1.056,-3.671,0;
Duplicates	ChEBI50601_p7_t0;ChEBI75895_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50601_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50601_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50601_p7_t0.sdf