CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30307_p7_t0 (8869)

Formula C₁₀H₁₆N₄O₃

MW 240.26

InChIKey BGNAGOFSEBNIJN-MNZMCXTRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.58

logP -1.0654

PSA 122.72

MR 61.1343

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.72975

PM7_Total_Energy_ev -3074.57538

PM7_Electronic_Energy_ev -18688.01553

PM7_Dipole_Debye 8.7013

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.306

PM7_LUMO_Energy_ev 0.377

PM7_COSMO_Area_square_ang 274.91

PM7_COSMO_Volue_cubic_ang 283.33

PM7_Electron_Affinity_ev -0.377

PM7_Ionization_Energy_ev 9.306

PM7_Energy_Gap_ev 9.683

PM7_Global_Hardness_ev 4.8415

PM7_Global_Softness_ev 0.20654755757513169

PM7_Chemical_Potential_ev -4.4645

PM7_Electronigativity_ev 4.4645

PM7_Back_Donation_Energy_ev -1.210375

PM7_Electrophilicity_ev 2.058428198905298

OPENEYE_Name (2~{S})-2-azaniumyl-5-[2-(1~{H}-imidazol-4-yl)ethylamino]-5-oxo-pentanoate

SMILES c1c(nc[nH]1)CCNC(=O)CCC(C(=O)[O-])[NH3+]

Canonical_SMILES O=C(CC[C@@H](C(=O)O)[NH3+])NCCc1c[nH]cn1

InChI 1/C10H16N4O3/c11-8(10(16)17)1-2-9(15)13-4-3-7-5-12-6-14-7/h5-6,8H,1-4,11H2,(H,12,14)(H,13,15)(H,16,17)/f/h11-13H

InChI_3D 1S/C10H16N4O3/c11-8(10(16)17)1-2-9(15)13-4-3-7-5-12-6-14-7/h5-6,8H,1-4,11H2,(H,12,14)(H,13,15)(H,16,17)/p+1/t8-/m0/s1

AuxInfo 1/1/N:8,7,6,9,1,2,3,10,4,5,13,12,14,11,15,16,17/E:(16,17)/F:m/E:m/rA:33cCCCCCCCCCCNNN+NOOO-HHHHHHHHHHHHHHHH/rB:;d1;;;s3;s4;s7;s6;s5s8;d2s3;s1s2;s10;s4s9;d4;d5;s5;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s13;s13;s14;s13;/rC:;1.6196,0,0;.3065,-.9519,0;-1.0546,-4.2907,0;-3.6294,-6.1265,0;-.2824,-1.7601,0;-1.6434,-5.0989,0;-2.2323,-5.9072,0;-.8712,-2.5684,0;-2.8211,-6.7154,0;1.3079,-.9519,0;.8072,.5907,0;-3.41,-7.5236,0;-1.4601,-3.3766,0;-.0602,-4.3965,0;-3.5235,-5.1322,0;-4.5434,-6.5321,0;-.4756,.1543,0;2.0953,.1539,0;.1218,-2.0546,0;-.6865,-1.4657,0;-1.2393,-5.3934,0;-2.0475,-4.8045,0;-1.8282,-6.2016,0;-2.6364,-5.6127,0;-.4671,-2.8628,0;-1.2753,-2.2739,0;-2.417,-7.0098,0;.8064,1.0907,0;-3.0059,-7.8181,0;-3.8141,-7.2292,0;-1.9573,-3.3237,0;-3.7044,-7.9278,0;

Duplicates ChEBI30307_p7_t0;ChEBI58631_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30307_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30307_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30307_p7_t0.sdf

Formula	C₁₀H₁₆N₄O₃
MW	240.26
InChIKey	BGNAGOFSEBNIJN-MNZMCXTRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.58
logP	-1.0654
PSA	122.72
MR	61.1343
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.72975
PM7_Total_Energy_ev	-3074.57538
PM7_Electronic_Energy_ev	-18688.01553
PM7_Dipole_Debye	8.7013
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.306
PM7_LUMO_Energy_ev	0.377
PM7_COSMO_Area_square_ang	274.91
PM7_COSMO_Volue_cubic_ang	283.33
PM7_Electron_Affinity_ev	-0.377
PM7_Ionization_Energy_ev	9.306
PM7_Energy_Gap_ev	9.683
PM7_Global_Hardness_ev	4.8415
PM7_Global_Softness_ev	0.20654755757513169
PM7_Chemical_Potential_ev	-4.4645
PM7_Electronigativity_ev	4.4645
PM7_Back_Donation_Energy_ev	-1.210375
PM7_Electrophilicity_ev	2.058428198905298
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[2-(1~{H}-imidazol-4-yl)ethylamino]-5-oxo-pentanoate
SMILES	c1c(nc[nH]1)CCNC(=O)CCC(C(=O)[O-])[NH3+]
Canonical_SMILES	O=C(CC[C@@H](C(=O)O)[NH3+])NCCc1c[nH]cn1
InChI	1/C10H16N4O3/c11-8(10(16)17)1-2-9(15)13-4-3-7-5-12-6-14-7/h5-6,8H,1-4,11H2,(H,12,14)(H,13,15)(H,16,17)/f/h11-13H
InChI_3D	1S/C10H16N4O3/c11-8(10(16)17)1-2-9(15)13-4-3-7-5-12-6-14-7/h5-6,8H,1-4,11H2,(H,12,14)(H,13,15)(H,16,17)/p+1/t8-/m0/s1
AuxInfo	1/1/N:8,7,6,9,1,2,3,10,4,5,13,12,14,11,15,16,17/E:(16,17)/F:m/E:m/rA:33cCCCCCCCCCCNNN+NOOO-HHHHHHHHHHHHHHHH/rB:;d1;;;s3;s4;s7;s6;s5s8;d2s3;s1s2;s10;s4s9;d4;d5;s5;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s13;s13;s14;s13;/rC:;1.6196,0,0;.3065,-.9519,0;-1.0546,-4.2907,0;-3.6294,-6.1265,0;-.2824,-1.7601,0;-1.6434,-5.0989,0;-2.2323,-5.9072,0;-.8712,-2.5684,0;-2.8211,-6.7154,0;1.3079,-.9519,0;.8072,.5907,0;-3.41,-7.5236,0;-1.4601,-3.3766,0;-.0602,-4.3965,0;-3.5235,-5.1322,0;-4.5434,-6.5321,0;-.4756,.1543,0;2.0953,.1539,0;.1218,-2.0546,0;-.6865,-1.4657,0;-1.2393,-5.3934,0;-2.0475,-4.8045,0;-1.8282,-6.2016,0;-2.6364,-5.6127,0;-.4671,-2.8628,0;-1.2753,-2.2739,0;-2.417,-7.0098,0;.8064,1.0907,0;-3.0059,-7.8181,0;-3.8141,-7.2292,0;-1.9573,-3.3237,0;-3.7044,-7.9278,0;
Duplicates	ChEBI30307_p7_t0;ChEBI58631_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30307_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30307_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30307_p7_t0.sdf