CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50601_p0_t0 (14446)

Formula C₇H₁₁N₃O₂

MW 169.18

InChIKey CYZKJBZEIFWZSR-FLKJISBTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 23

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 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.49

logP 0.0157

PSA 78.01

MR 42.5482

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.72838

PM7_Total_Energy_ev -2157.14728

PM7_Electronic_Energy_ev -11498.56135

PM7_Dipole_Debye 3.27637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.423

PM7_LUMO_Energy_ev 0.571

PM7_COSMO_Area_square_ang 197.95

PM7_COSMO_Volue_cubic_ang 204.31

PM7_Electron_Affinity_ev -0.571

PM7_Ionization_Energy_ev 9.423

PM7_Energy_Gap_ev 9.994

PM7_Global_Hardness_ev 4.997

PM7_Global_Softness_ev 0.20012007204322593

PM7_Chemical_Potential_ev -4.426

PM7_Electronigativity_ev 4.426

PM7_Back_Donation_Energy_ev -1.24925

PM7_Electrophilicity_ev 1.9601236742045227

OPENEYE_Name (2~{S})-3-(1~{H}-imidazol-4-yl)-2-(methylamino)propanoic acid

SMILES c1c(nc[nH]1)CC(C(=O)O)NC

Canonical_SMILES CN[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/h9,11H

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)/t6-/m0/s1

AuxInfo 1/1/N:5,6,1,2,3,7,4,10,9,8,11,12/E:(11,12)/F:5,6,1,2,3,7,4,10,9,8,12,11/rA:23cCCCCCCCNNNOOHHHHHHHHHHH/rB:;d1;;;s3;s4s6;d2s3;s1s2;s5s7;d4;s4;s1;s2;s5;s5;s5;s6;s6;s7;s9;s10;s12;/rC:;1.6196,0,0;.3065,-.9519,0;-.063,-3.1572,0;-2.4545,-3.2708,0;-.2824,-1.7601,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;-1.4601,-3.3766,0;-.1688,-4.1516,0;.8511,-2.7517,0;-.4756,.1543,0;2.0953,.1539,0;-2.5074,-3.768,0;-2.9516,-3.2178,0;-2.4015,-2.7736,0;.1218,-2.0546,0;-.6865,-1.4657,0;-1.2753,-2.2739,0;.8064,1.0907,0;-1.2573,-3.8337,0;1.2552,-3.0461,0;

Duplicates ChEBI50601_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50601_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50601_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50601_p0_t0.sdf

Formula	C₇H₁₁N₃O₂
MW	169.18
InChIKey	CYZKJBZEIFWZSR-FLKJISBTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	23
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	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.49
logP	0.0157
PSA	78.01
MR	42.5482
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.72838
PM7_Total_Energy_ev	-2157.14728
PM7_Electronic_Energy_ev	-11498.56135
PM7_Dipole_Debye	3.27637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.423
PM7_LUMO_Energy_ev	0.571
PM7_COSMO_Area_square_ang	197.95
PM7_COSMO_Volue_cubic_ang	204.31
PM7_Electron_Affinity_ev	-0.571
PM7_Ionization_Energy_ev	9.423
PM7_Energy_Gap_ev	9.994
PM7_Global_Hardness_ev	4.997
PM7_Global_Softness_ev	0.20012007204322593
PM7_Chemical_Potential_ev	-4.426
PM7_Electronigativity_ev	4.426
PM7_Back_Donation_Energy_ev	-1.24925
PM7_Electrophilicity_ev	1.9601236742045227
OPENEYE_Name	(2~{S})-3-(1~{H}-imidazol-4-yl)-2-(methylamino)propanoic acid
SMILES	c1c(nc[nH]1)CC(C(=O)O)NC
Canonical_SMILES	CN[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/h9,11H
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)/t6-/m0/s1
AuxInfo	1/1/N:5,6,1,2,3,7,4,10,9,8,11,12/E:(11,12)/F:5,6,1,2,3,7,4,10,9,8,12,11/rA:23cCCCCCCCNNNOOHHHHHHHHHHH/rB:;d1;;;s3;s4s6;d2s3;s1s2;s5s7;d4;s4;s1;s2;s5;s5;s5;s6;s6;s7;s9;s10;s12;/rC:;1.6196,0,0;.3065,-.9519,0;-.063,-3.1572,0;-2.4545,-3.2708,0;-.2824,-1.7601,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;-1.4601,-3.3766,0;-.1688,-4.1516,0;.8511,-2.7517,0;-.4756,.1543,0;2.0953,.1539,0;-2.5074,-3.768,0;-2.9516,-3.2178,0;-2.4015,-2.7736,0;.1218,-2.0546,0;-.6865,-1.4657,0;-1.2753,-2.2739,0;.8064,1.0907,0;-1.2573,-3.8337,0;1.2552,-3.0461,0;
Duplicates	ChEBI50601_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50601_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50601_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50601_p0_t0.sdf