CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30307_p0_t0 (8867)

Formula C₁₀H₁₆N₄O₃

MW 240.26

InChIKey BGNAGOFSEBNIJN-DNPOGRDSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 33

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 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.29

logP 0.3517

PSA 121.1

MR 59.8766

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.26312

PM7_Total_Energy_ev -3075.60399

PM7_Electronic_Energy_ev -18718.72938

PM7_Dipole_Debye 8.98073

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.353

PM7_LUMO_Energy_ev 0.279

PM7_COSMO_Area_square_ang 276.7

PM7_COSMO_Volue_cubic_ang 287.6

PM7_Electron_Affinity_ev -0.279

PM7_Ionization_Energy_ev 9.353

PM7_Energy_Gap_ev 9.632

PM7_Global_Hardness_ev 4.816

PM7_Global_Softness_ev 0.20764119601328904

PM7_Chemical_Potential_ev -4.537

PM7_Electronigativity_ev 4.537

PM7_Back_Donation_Energy_ev -1.204

PM7_Electrophilicity_ev 2.1370814991694354

OPENEYE_Name (2~{S})-2-amino-5-[2-(1~{H}-imidazol-4-yl)ethylamino]-5-oxo-pentanoic acid

SMILES c1c(nc[nH]1)CCNC(=O)CCC(C(=O)O)N

Canonical_SMILES O=C(CC[C@@H](C(=O)O)N)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/h12-13,16H

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)/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:8,7,6,9,1,2,3,10,4,5,13,12,14,11,15,17,16/rA:33cCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHH/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;s17;/rC:;1.6196,0,0;.3065,-.9519,0;-1.0546,-4.2907,0;-2.0129,-7.3043,0;-.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;-2.1187,-8.2986,0;-1.0988,-6.8987,0;-.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;-3.2252,-6.421,0;.8064,1.0907,0;-3.2072,-7.9807,0;-3.9072,-7.4707,0;-1.9573,-3.3237,0;-.6947,-7.1932,0;

Duplicates ChEBI30307_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30307_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30307_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30307_p0_t0.sdf

Formula	C₁₀H₁₆N₄O₃
MW	240.26
InChIKey	BGNAGOFSEBNIJN-DNPOGRDSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	33
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	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.29
logP	0.3517
PSA	121.1
MR	59.8766
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.26312
PM7_Total_Energy_ev	-3075.60399
PM7_Electronic_Energy_ev	-18718.72938
PM7_Dipole_Debye	8.98073
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.353
PM7_LUMO_Energy_ev	0.279
PM7_COSMO_Area_square_ang	276.7
PM7_COSMO_Volue_cubic_ang	287.6
PM7_Electron_Affinity_ev	-0.279
PM7_Ionization_Energy_ev	9.353
PM7_Energy_Gap_ev	9.632
PM7_Global_Hardness_ev	4.816
PM7_Global_Softness_ev	0.20764119601328904
PM7_Chemical_Potential_ev	-4.537
PM7_Electronigativity_ev	4.537
PM7_Back_Donation_Energy_ev	-1.204
PM7_Electrophilicity_ev	2.1370814991694354
OPENEYE_Name	(2~{S})-2-amino-5-[2-(1~{H}-imidazol-4-yl)ethylamino]-5-oxo-pentanoic acid
SMILES	c1c(nc[nH]1)CCNC(=O)CCC(C(=O)O)N
Canonical_SMILES	O=C(CC[C@@H](C(=O)O)N)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/h12-13,16H
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)/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:8,7,6,9,1,2,3,10,4,5,13,12,14,11,15,17,16/rA:33cCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHH/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;s17;/rC:;1.6196,0,0;.3065,-.9519,0;-1.0546,-4.2907,0;-2.0129,-7.3043,0;-.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;-2.1187,-8.2986,0;-1.0988,-6.8987,0;-.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;-3.2252,-6.421,0;.8064,1.0907,0;-3.2072,-7.9807,0;-3.9072,-7.4707,0;-1.9573,-3.3237,0;-.6947,-7.1932,0;
Duplicates	ChEBI30307_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30307_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30307_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30307_p0_t0.sdf