CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18323_p0 (6959)

Formula C₁₀H₁₆N₄O₃

MW 240.26

InChIKey MYYIAHXIVFADCU-JHVZOGCYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 33

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 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.2

logP -0.028

PSA 110.24

MR 59.9709

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.92976

PM7_Total_Energy_ev -3075.16683

PM7_Electronic_Energy_ev -19939.37887

PM7_Dipole_Debye 2.1374

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.355

PM7_LUMO_Energy_ev 0.126

PM7_COSMO_Area_square_ang 259.62

PM7_COSMO_Volue_cubic_ang 293.45

PM7_Electron_Affinity_ev -0.126

PM7_Ionization_Energy_ev 9.355

PM7_Energy_Gap_ev 9.481

PM7_Global_Hardness_ev 4.7405

PM7_Global_Softness_ev 0.21094821221390148

PM7_Chemical_Potential_ev -4.6145

PM7_Electronigativity_ev 4.6145

PM7_Back_Donation_Energy_ev -1.185125

PM7_Electrophilicity_ev 2.245924506908554

OPENEYE_Name (2~{S})-2-(3-aminopropanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid

SMILES c1c(n(cn1)C)CC(C(=O)O)NC(=O)CCN

Canonical_SMILES NCCC(=O)N[C@H](C(=O)O)Cc1cncn1C

InChI 1/C10H16N4O3/c1-14-6-12-5-7(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/h13,16H

InChI_3D 1S/C10H16N4O3/c1-14-6-12-5-7(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)/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:6,8,9,7,1,2,3,10,4,5,13,11,14,12,15,17,16/rA:33cCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHH/rB:;d1;;;;s3;s4;s8;s5s7;s1d2;s2s3s6;s9;s4s10;d4;d5;s5;s1;s2;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s13;s14;s17;/rC:;1.3131,.9519,0;-.3065,.9519,0;-2.5696,3.2633,0;-2.5175,.618,0;.4992,2.5426,0;-1.2577,1.2606,0;-2.261,4.2144,0;-1.9523,5.1656,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-1.6437,6.1168,0;-1.9002,2.5204,0;-3.5477,3.055,0;-3.4956,.4097,0;-1.8481,-.1249,0;-.2944,-.4041,0;1.7888,1.1058,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;-1.412,.785,0;-1.1034,1.7361,0;-2.7366,4.3688,0;-1.7854,4.0601,0;-2.4279,5.3199,0;-1.4767,5.0113,0;-2.6844,1.7235,0;-1.9784,6.4882,0;-1.1546,6.2209,0;-1.4112,2.6245,0;-2.0024,-.6004,0;

Duplicates ChEBI18323_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18323_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18323_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18323_p0.sdf

Formula	C₁₀H₁₆N₄O₃
MW	240.26
InChIKey	MYYIAHXIVFADCU-JHVZOGCYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	33
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	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.2
logP	-0.028
PSA	110.24
MR	59.9709
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.92976
PM7_Total_Energy_ev	-3075.16683
PM7_Electronic_Energy_ev	-19939.37887
PM7_Dipole_Debye	2.1374
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.355
PM7_LUMO_Energy_ev	0.126
PM7_COSMO_Area_square_ang	259.62
PM7_COSMO_Volue_cubic_ang	293.45
PM7_Electron_Affinity_ev	-0.126
PM7_Ionization_Energy_ev	9.355
PM7_Energy_Gap_ev	9.481
PM7_Global_Hardness_ev	4.7405
PM7_Global_Softness_ev	0.21094821221390148
PM7_Chemical_Potential_ev	-4.6145
PM7_Electronigativity_ev	4.6145
PM7_Back_Donation_Energy_ev	-1.185125
PM7_Electrophilicity_ev	2.245924506908554
OPENEYE_Name	(2~{S})-2-(3-aminopropanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid
SMILES	c1c(n(cn1)C)CC(C(=O)O)NC(=O)CCN
Canonical_SMILES	NCCC(=O)N[C@H](C(=O)O)Cc1cncn1C
InChI	1/C10H16N4O3/c1-14-6-12-5-7(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/h13,16H
InChI_3D	1S/C10H16N4O3/c1-14-6-12-5-7(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)/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:6,8,9,7,1,2,3,10,4,5,13,11,14,12,15,17,16/rA:33cCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHH/rB:;d1;;;;s3;s4;s8;s5s7;s1d2;s2s3s6;s9;s4s10;d4;d5;s5;s1;s2;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s13;s14;s17;/rC:;1.3131,.9519,0;-.3065,.9519,0;-2.5696,3.2633,0;-2.5175,.618,0;.4992,2.5426,0;-1.2577,1.2606,0;-2.261,4.2144,0;-1.9523,5.1656,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-1.6437,6.1168,0;-1.9002,2.5204,0;-3.5477,3.055,0;-3.4956,.4097,0;-1.8481,-.1249,0;-.2944,-.4041,0;1.7888,1.1058,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;-1.412,.785,0;-1.1034,1.7361,0;-2.7366,4.3688,0;-1.7854,4.0601,0;-2.4279,5.3199,0;-1.4767,5.0113,0;-2.6844,1.7235,0;-1.9784,6.4882,0;-1.1546,6.2209,0;-1.4112,2.6245,0;-2.0024,-.6004,0;
Duplicates	ChEBI18323_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18323_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18323_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18323_p0.sdf