CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16437 (5644)

Formula C₈H₁₁N₃O₃

MW 197.19

InChIKey KBOJOGQFRVVWBH-OXWFUWDKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.77

logP -0.0676

PSA 95.08

MR 47.5552

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.20094

PM7_Total_Energy_ev -2576.08745

PM7_Electronic_Energy_ev -14446.85375

PM7_Dipole_Debye 7.1005

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.283

PM7_LUMO_Energy_ev -0.037

PM7_COSMO_Area_square_ang 218.33

PM7_COSMO_Volue_cubic_ang 227.32

PM7_Electron_Affinity_ev 0.037

PM7_Ionization_Energy_ev 9.283

PM7_Energy_Gap_ev 9.246

PM7_Global_Hardness_ev 4.623

PM7_Global_Softness_ev 0.2163097555699762

PM7_Chemical_Potential_ev -4.66

PM7_Electronigativity_ev 4.66

PM7_Back_Donation_Energy_ev -1.15575

PM7_Electrophilicity_ev 2.3486480640276874

OPENEYE_Name (2~{S})-2-acetamido-3-(1~{H}-imidazol-5-yl)propanoic acid

SMILES c1c([nH]cn1)CC(C(=O)O)NC(=O)C

Canonical_SMILES CC(=O)N[C@H](C(=O)O)Cc1cnc[nH]1

InChI 1/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/f/h10-11,13H

InChI_3D 1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t7-/m0/s1

AuxInfo 1/1/N:6,7,1,2,4,3,8,5,9,10,11,12,13,14/E:(13,14)/F:6,7,1,2,4,3,8,5,9,10,11,12,14,13/rA:25cCCCCCCCCNNNOOOHHHHHHHHHHH/rB:;d1;;;s4;s3;s5s7;s1d2;s2s3;s4s8;d4;d5;s5;s1;s2;s6;s6;s6;s7;s7;s8;s10;s11;s14;/rC:;1.3131,.9519,0;-.3065,.9519,0;-3.9029,1.2084,0;-1.9002,2.5204,0;-4.8541,1.5171,0;-1.2577,1.2606,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-3.16,1.8779,0;-3.6946,.2304,0;-2.5696,3.2633,0;-.9221,2.7287,0;-.2944,-.4041,0;1.7888,1.1058,0;-5.0084,1.0415,0;-4.6998,1.9927,0;-5.3297,1.6714,0;-1.1034,1.7361,0;-1.412,.785,0;-2.3632,1.0936,0;.4999,2.0426,0;-3.2642,2.3669,0;-.7678,3.2043,0;

Duplicates ChEBI16437

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16437.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16437.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16437.sdf

Formula	C₈H₁₁N₃O₃
MW	197.19
InChIKey	KBOJOGQFRVVWBH-OXWFUWDKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.77
logP	-0.0676
PSA	95.08
MR	47.5552
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.20094
PM7_Total_Energy_ev	-2576.08745
PM7_Electronic_Energy_ev	-14446.85375
PM7_Dipole_Debye	7.1005
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.283
PM7_LUMO_Energy_ev	-0.037
PM7_COSMO_Area_square_ang	218.33
PM7_COSMO_Volue_cubic_ang	227.32
PM7_Electron_Affinity_ev	0.037
PM7_Ionization_Energy_ev	9.283
PM7_Energy_Gap_ev	9.246
PM7_Global_Hardness_ev	4.623
PM7_Global_Softness_ev	0.2163097555699762
PM7_Chemical_Potential_ev	-4.66
PM7_Electronigativity_ev	4.66
PM7_Back_Donation_Energy_ev	-1.15575
PM7_Electrophilicity_ev	2.3486480640276874
OPENEYE_Name	(2~{S})-2-acetamido-3-(1~{H}-imidazol-5-yl)propanoic acid
SMILES	c1c([nH]cn1)CC(C(=O)O)NC(=O)C
Canonical_SMILES	CC(=O)N[C@H](C(=O)O)Cc1cnc[nH]1
InChI	1/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/f/h10-11,13H
InChI_3D	1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t7-/m0/s1
AuxInfo	1/1/N:6,7,1,2,4,3,8,5,9,10,11,12,13,14/E:(13,14)/F:6,7,1,2,4,3,8,5,9,10,11,12,14,13/rA:25cCCCCCCCCNNNOOOHHHHHHHHHHH/rB:;d1;;;s4;s3;s5s7;s1d2;s2s3;s4s8;d4;d5;s5;s1;s2;s6;s6;s6;s7;s7;s8;s10;s11;s14;/rC:;1.3131,.9519,0;-.3065,.9519,0;-3.9029,1.2084,0;-1.9002,2.5204,0;-4.8541,1.5171,0;-1.2577,1.2606,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-3.16,1.8779,0;-3.6946,.2304,0;-2.5696,3.2633,0;-.9221,2.7287,0;-.2944,-.4041,0;1.7888,1.1058,0;-5.0084,1.0415,0;-4.6998,1.9927,0;-5.3297,1.6714,0;-1.1034,1.7361,0;-1.412,.785,0;-2.3632,1.0936,0;.4999,2.0426,0;-3.2642,2.3669,0;-.7678,3.2043,0;
Duplicates	ChEBI16437
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16437.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16437.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16437.sdf