CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50601_p0_t1 (14447)

Formula C₇H₁₁N₃O₂

MW 169.18

InChIKey CYZKJBZEIFWZSR-PSPNOWEWNA-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 -32.73691

PM7_Total_Energy_ev -2156.26773

PM7_Electronic_Energy_ev -11497.57589

PM7_Dipole_Debye 8.67283

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.401

PM7_LUMO_Energy_ev -0.126

PM7_COSMO_Area_square_ang 196.95

PM7_COSMO_Volue_cubic_ang 205.31

PM7_Electron_Affinity_ev 0.126

PM7_Ionization_Energy_ev 9.401

PM7_Energy_Gap_ev 9.275

PM7_Global_Hardness_ev 4.6375

PM7_Global_Softness_ev 0.215633423180593

PM7_Chemical_Potential_ev -4.7635

PM7_Electronigativity_ev 4.7635

PM7_Back_Donation_Energy_ev -1.159375

PM7_Electrophilicity_ev 2.4464616981132075

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

SMILES c1c([nH]cn1)CC(C(=O)[O-])[NH2+]C

Canonical_SMILES C[NH2+][C@H](C(=O)O)Cc1cnc[nH]1

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/h8,10H

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:5,6,1,2,3,7,4,10,8,9,11,12/E:(11,12)/F:m/E:m/rA:23cCCCCCCCNNN+O-OHHHHHHHHHHH/rB:;d1;;;s3;s4s6;s1d2;s2s3;s5s7;s4;d4;s1;s2;s5;s5;s5;s6;s6;s7;s9;s10;s10;/rC:;1.3131,.9519,0;-.3065,.9519,0;-1.9002,2.5204,0;-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;-2.5696,3.2633,0;-.9221,2.7287,0;-.2944,-.4041,0;1.7888,1.1058,0;-4.2655,1.7109,0;-3.9569,2.6621,0;-4.5868,2.3408,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;.4999,2.0426,0;-3.0057,2.3534,0;-3.3144,1.4023,0;

Duplicates ChEBI50601_p0_t1;ChEBI50601_p7_t1;ChEBI75895_t1;ChEBI137683_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50601_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50601_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50601_p0_t1.sdf

Formula	C₇H₁₁N₃O₂
MW	169.18
InChIKey	CYZKJBZEIFWZSR-PSPNOWEWNA-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	-32.73691
PM7_Total_Energy_ev	-2156.26773
PM7_Electronic_Energy_ev	-11497.57589
PM7_Dipole_Debye	8.67283
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.401
PM7_LUMO_Energy_ev	-0.126
PM7_COSMO_Area_square_ang	196.95
PM7_COSMO_Volue_cubic_ang	205.31
PM7_Electron_Affinity_ev	0.126
PM7_Ionization_Energy_ev	9.401
PM7_Energy_Gap_ev	9.275
PM7_Global_Hardness_ev	4.6375
PM7_Global_Softness_ev	0.215633423180593
PM7_Chemical_Potential_ev	-4.7635
PM7_Electronigativity_ev	4.7635
PM7_Back_Donation_Energy_ev	-1.159375
PM7_Electrophilicity_ev	2.4464616981132075
OPENEYE_Name	(2~{S})-3-(1~{H}-imidazol-5-yl)-2-(methylammonio)propanoate
SMILES	c1c([nH]cn1)CC(C(=O)[O-])[NH2+]C
Canonical_SMILES	C[NH2+][C@H](C(=O)O)Cc1cnc[nH]1
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/h8,10H
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:5,6,1,2,3,7,4,10,8,9,11,12/E:(11,12)/F:m/E:m/rA:23cCCCCCCCNNN+O-OHHHHHHHHHHH/rB:;d1;;;s3;s4s6;s1d2;s2s3;s5s7;s4;d4;s1;s2;s5;s5;s5;s6;s6;s7;s9;s10;s10;/rC:;1.3131,.9519,0;-.3065,.9519,0;-1.9002,2.5204,0;-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;-2.5696,3.2633,0;-.9221,2.7287,0;-.2944,-.4041,0;1.7888,1.1058,0;-4.2655,1.7109,0;-3.9569,2.6621,0;-4.5868,2.3408,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;.4999,2.0426,0;-3.0057,2.3534,0;-3.3144,1.4023,0;
Duplicates	ChEBI50601_p0_t1;ChEBI50601_p7_t1;ChEBI75895_t1;ChEBI137683_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50601_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50601_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50601_p0_t1.sdf