CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193825_p7 (107148)

Formula C₁₀H₁₆N₄O₃

MW 240.26

InChIKey SLRNWACWRVGMKD-KZZMUEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.49

logP -1.4451

PSA 111.86

MR 61.2286

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.94881

PM7_Total_Energy_ev -3074.2203

PM7_Electronic_Energy_ev -20296.27041

PM7_Dipole_Debye 12.2914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.358

PM7_LUMO_Energy_ev 0.71

PM7_COSMO_Area_square_ang 253.51

PM7_COSMO_Volue_cubic_ang 285.15

PM7_Electron_Affinity_ev -0.71

PM7_Ionization_Energy_ev 8.358

PM7_Energy_Gap_ev 9.068

PM7_Global_Hardness_ev 4.534

PM7_Global_Softness_ev 0.22055580061755625

PM7_Chemical_Potential_ev -3.824

PM7_Electronigativity_ev 3.824

PM7_Back_Donation_Energy_ev -1.1335

PM7_Electrophilicity_ev 1.612591089545655

OPENEYE_Name (2~{S})-2-(3-azaniumylpropanoylamino)-3-(1-methylimidazol-4-yl)propanoate

SMILES c1c(ncn1C)CC(C(=O)[O-])NC(=O)CC[NH3+]

Canonical_SMILES Cn1cc(nc1)C[C@@H](C(=O)O)NC(=O)CC[NH3+]

InChI 1/C10H16N4O3/c1-14-5-7(12-6-14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/f/h11,13H

InChI_3D 1S/C10H16N4O3/c1-14-5-7(12-6-14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/p+1/t8-/m0/s1

AuxInfo 1/1/N:6,8,9,7,1,2,3,10,4,5,13,11,14,12,15,16,17/E:(16,17)/F:m/E:m/rA:33cCCCCCCCCCCNNN+NOOO-HHHHHHHHHHHHHHHH/rB:;d1;;;;s3;s4;s8;s5s7;d2s3;s1s2s6;s9;s4s10;d4;d5;s5;s1;s2;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s13;s14;s13;/rC:;1.6196,0,0;.3065,-.9519,0;-1.0546,-4.2907,0;-1.6795,-1.9795,0;.8057,1.5907,0;-.2824,-1.7601,0;-1.6434,-5.0989,0;-2.2323,-5.9072,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;-2.8211,-6.7154,0;-1.4601,-3.3766,0;-.0602,-4.3965,0;-2.5935,-2.385,0;-1.5736,-.9851,0;-.4756,.1543,0;2.0953,.1539,0;.3057,1.5899,0;1.3057,1.5915,0;.8049,2.0907,0;-.6865,-1.4657,0;.1218,-2.0546,0;-1.2393,-5.3934,0;-2.0475,-4.8045,0;-1.8281,-6.2016,0;-2.6364,-5.6127,0;-.4671,-2.8628,0;-2.417,-7.0098,0;-3.2252,-6.421,0;-1.9573,-3.3237,0;-3.1156,-7.1195,0;

Duplicates ChEBI193825_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193825_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193825_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193825_p7.sdf

Formula	C₁₀H₁₆N₄O₃
MW	240.26
InChIKey	SLRNWACWRVGMKD-KZZMUEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.49
logP	-1.4451
PSA	111.86
MR	61.2286
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.94881
PM7_Total_Energy_ev	-3074.2203
PM7_Electronic_Energy_ev	-20296.27041
PM7_Dipole_Debye	12.2914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.358
PM7_LUMO_Energy_ev	0.71
PM7_COSMO_Area_square_ang	253.51
PM7_COSMO_Volue_cubic_ang	285.15
PM7_Electron_Affinity_ev	-0.71
PM7_Ionization_Energy_ev	8.358
PM7_Energy_Gap_ev	9.068
PM7_Global_Hardness_ev	4.534
PM7_Global_Softness_ev	0.22055580061755625
PM7_Chemical_Potential_ev	-3.824
PM7_Electronigativity_ev	3.824
PM7_Back_Donation_Energy_ev	-1.1335
PM7_Electrophilicity_ev	1.612591089545655
OPENEYE_Name	(2~{S})-2-(3-azaniumylpropanoylamino)-3-(1-methylimidazol-4-yl)propanoate
SMILES	c1c(ncn1C)CC(C(=O)[O-])NC(=O)CC[NH3+]
Canonical_SMILES	Cn1cc(nc1)C[C@@H](C(=O)O)NC(=O)CC[NH3+]
InChI	1/C10H16N4O3/c1-14-5-7(12-6-14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/f/h11,13H
InChI_3D	1S/C10H16N4O3/c1-14-5-7(12-6-14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/p+1/t8-/m0/s1
AuxInfo	1/1/N:6,8,9,7,1,2,3,10,4,5,13,11,14,12,15,16,17/E:(16,17)/F:m/E:m/rA:33cCCCCCCCCCCNNN+NOOO-HHHHHHHHHHHHHHHH/rB:;d1;;;;s3;s4;s8;s5s7;d2s3;s1s2s6;s9;s4s10;d4;d5;s5;s1;s2;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s13;s14;s13;/rC:;1.6196,0,0;.3065,-.9519,0;-1.0546,-4.2907,0;-1.6795,-1.9795,0;.8057,1.5907,0;-.2824,-1.7601,0;-1.6434,-5.0989,0;-2.2323,-5.9072,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;-2.8211,-6.7154,0;-1.4601,-3.3766,0;-.0602,-4.3965,0;-2.5935,-2.385,0;-1.5736,-.9851,0;-.4756,.1543,0;2.0953,.1539,0;.3057,1.5899,0;1.3057,1.5915,0;.8049,2.0907,0;-.6865,-1.4657,0;.1218,-2.0546,0;-1.2393,-5.3934,0;-2.0475,-4.8045,0;-1.8281,-6.2016,0;-2.6364,-5.6127,0;-.4671,-2.8628,0;-2.417,-7.0098,0;-3.2252,-6.421,0;-1.9573,-3.3237,0;-3.1156,-7.1195,0;
Duplicates	ChEBI193825_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193825_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193825_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193825_p7.sdf