CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30307_p0_t1 (8868)

Formula C₁₀H₁₆N₄O₃

MW 240.26

InChIKey BGNAGOFSEBNIJN-IEIXWHJRNA-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 -3.92

logP -1.0654

PSA 122.72

MR 61.1343

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.58582

PM7_Total_Energy_ev -3074.70012

PM7_Electronic_Energy_ev -20013.42843

PM7_Dipole_Debye 15.38953

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.721

PM7_LUMO_Energy_ev -0.306

PM7_COSMO_Area_square_ang 254.96

PM7_COSMO_Volue_cubic_ang 283.15

PM7_Electron_Affinity_ev 0.306

PM7_Ionization_Energy_ev 8.721

PM7_Energy_Gap_ev 8.415

PM7_Global_Hardness_ev 4.2075

PM7_Global_Softness_ev 0.23767082590612001

PM7_Chemical_Potential_ev -4.5135

PM7_Electronigativity_ev 4.5135

PM7_Back_Donation_Energy_ev -1.051875

PM7_Electrophilicity_ev 2.4208772727272727

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

SMILES c1c([nH]cn1)CCNC(=O)CCC(C(=O)[O-])[NH3+]

Canonical_SMILES O=C(CC[C@@H](C(=O)O)[NH3+])NCCc1cnc[nH]1

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/h11,13-14H

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:8,7,6,9,1,2,3,10,4,5,14,11,13,12,16,15,17/E:(16,17)/F:m/E:m/rA:33cCCCCCCCCCCNNNN+O-OOHHHHHHHHHHHHHHHH/rB:;d1;;;s3;s4;s7;s6;s5s8;s1d2;s2s3;s4s9;s10;s5;d4;d5;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s13;s14;s14;s14;/rC:;1.3131,.9519,0;-.3065,.9519,0;-3.9029,1.2084,0;-6.4478,3.0856,0;-1.2577,1.2606,0;-4.8541,1.5171,0;-5.8053,1.8257,0;-2.2089,1.5692,0;-6.7564,2.1344,0;1.0014,0,0;.5007,1.5426,0;-3.16,1.8779,0;-7.7076,2.443,0;-7.1172,3.8284,0;-3.6946,.2304,0;-5.4697,3.2938,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;-5.0084,1.0415,0;-4.6998,1.9927,0;-5.9596,1.3501,0;-5.6509,2.3013,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-6.9108,1.6588,0;.4999,2.0426,0;-3.2642,2.3669,0;-7.8619,1.9674,0;-7.5533,2.9186,0;-8.1832,2.5974,0;

Duplicates ChEBI30307_p0_t1;ChEBI30307_p7_t1;ChEBI58631_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30307_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30307_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30307_p0_t1.sdf

Formula	C₁₀H₁₆N₄O₃
MW	240.26
InChIKey	BGNAGOFSEBNIJN-IEIXWHJRNA-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	-3.92
logP	-1.0654
PSA	122.72
MR	61.1343
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.58582
PM7_Total_Energy_ev	-3074.70012
PM7_Electronic_Energy_ev	-20013.42843
PM7_Dipole_Debye	15.38953
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.721
PM7_LUMO_Energy_ev	-0.306
PM7_COSMO_Area_square_ang	254.96
PM7_COSMO_Volue_cubic_ang	283.15
PM7_Electron_Affinity_ev	0.306
PM7_Ionization_Energy_ev	8.721
PM7_Energy_Gap_ev	8.415
PM7_Global_Hardness_ev	4.2075
PM7_Global_Softness_ev	0.23767082590612001
PM7_Chemical_Potential_ev	-4.5135
PM7_Electronigativity_ev	4.5135
PM7_Back_Donation_Energy_ev	-1.051875
PM7_Electrophilicity_ev	2.4208772727272727
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[2-(1~{H}-imidazol-5-yl)ethylamino]-5-oxo-pentanoate
SMILES	c1c([nH]cn1)CCNC(=O)CCC(C(=O)[O-])[NH3+]
Canonical_SMILES	O=C(CC[C@@H](C(=O)O)[NH3+])NCCc1cnc[nH]1
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/h11,13-14H
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:8,7,6,9,1,2,3,10,4,5,14,11,13,12,16,15,17/E:(16,17)/F:m/E:m/rA:33cCCCCCCCCCCNNNN+O-OOHHHHHHHHHHHHHHHH/rB:;d1;;;s3;s4;s7;s6;s5s8;s1d2;s2s3;s4s9;s10;s5;d4;d5;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s13;s14;s14;s14;/rC:;1.3131,.9519,0;-.3065,.9519,0;-3.9029,1.2084,0;-6.4478,3.0856,0;-1.2577,1.2606,0;-4.8541,1.5171,0;-5.8053,1.8257,0;-2.2089,1.5692,0;-6.7564,2.1344,0;1.0014,0,0;.5007,1.5426,0;-3.16,1.8779,0;-7.7076,2.443,0;-7.1172,3.8284,0;-3.6946,.2304,0;-5.4697,3.2938,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;-5.0084,1.0415,0;-4.6998,1.9927,0;-5.9596,1.3501,0;-5.6509,2.3013,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-6.9108,1.6588,0;.4999,2.0426,0;-3.2642,2.3669,0;-7.8619,1.9674,0;-7.5533,2.9186,0;-8.1832,2.5974,0;
Duplicates	ChEBI30307_p0_t1;ChEBI30307_p7_t1;ChEBI58631_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30307_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30307_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30307_p0_t1.sdf