CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28229_s0_p0_t0 (8098)

Formula C₇H₁₆N₄O₂

MW 188.23

InChIKey NTNWOCRCBQPEKQ-PCACPFFTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.07

logP 0.5041

PSA 111.23

MR 49.4363

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.10714

PM7_Total_Energy_ev -2410.94706

PM7_Electronic_Energy_ev -13417.1885

PM7_Dipole_Debye 3.78479

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.808

PM7_LUMO_Energy_ev 0.265

PM7_COSMO_Area_square_ang 235.85

PM7_COSMO_Volue_cubic_ang 239.85

PM7_Electron_Affinity_ev -0.265

PM7_Ionization_Energy_ev 8.808

PM7_Energy_Gap_ev 9.073

PM7_Global_Hardness_ev 4.5365

PM7_Global_Softness_ev 0.22043425548330212

PM7_Chemical_Potential_ev -4.2715

PM7_Electronigativity_ev 4.2715

PM7_Back_Donation_Energy_ev -1.134125

PM7_Electrophilicity_ev 2.0109899977956576

OPENEYE_Name (2~{S})-2-amino-5-[(~{N}-methylcarbamimidoyl)amino]pentanoic acid

SMILES C(=O)(C(CCCNC(=N)NC)N)O

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

InChI 1/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/f/h9-12H

InChI_3D 1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/t5-/m0/s1

AuxInfo 1/1/N:3,4,5,6,7,1,2,9,8,10,11,12,13/E:(12,13)/F:3,4,5,6,7,1,2,9,8,10,11,13,12/rA:29cCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;w2;s7;s2s3;s2s6;d1;s1;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s11;s13;/rC:;2.9641,-3.866,0;3.8301,-5.366,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;2.0981,-4.366,0;-1.366,-.366,0;3.8301,-4.366,0;2.9641,-2.866,0;1,0,0;-.5,.866,0;3.3301,-5.366,0;4.3301,-5.366,0;3.8301,-5.866,0;.9821,-2.299,0;1.4821,-1.433,0;.616,-.933,0;.116,-1.799,0;1.8481,-2.799,0;2.3481,-1.933,0;-.75,-1.299,0;1.6651,-4.116,0;-1.366,.134,0;-1.799,-.616,0;4.2631,-4.116,0;3.3971,-2.616,0;-.25,1.299,0;

Duplicates ChEBI28229_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28229_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28229_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28229_s0_p0_t0.sdf

Formula	C₇H₁₆N₄O₂
MW	188.23
InChIKey	NTNWOCRCBQPEKQ-PCACPFFTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.07
logP	0.5041
PSA	111.23
MR	49.4363
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.10714
PM7_Total_Energy_ev	-2410.94706
PM7_Electronic_Energy_ev	-13417.1885
PM7_Dipole_Debye	3.78479
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.808
PM7_LUMO_Energy_ev	0.265
PM7_COSMO_Area_square_ang	235.85
PM7_COSMO_Volue_cubic_ang	239.85
PM7_Electron_Affinity_ev	-0.265
PM7_Ionization_Energy_ev	8.808
PM7_Energy_Gap_ev	9.073
PM7_Global_Hardness_ev	4.5365
PM7_Global_Softness_ev	0.22043425548330212
PM7_Chemical_Potential_ev	-4.2715
PM7_Electronigativity_ev	4.2715
PM7_Back_Donation_Energy_ev	-1.134125
PM7_Electrophilicity_ev	2.0109899977956576
OPENEYE_Name	(2~{S})-2-amino-5-[(~{N}-methylcarbamimidoyl)amino]pentanoic acid
SMILES	C(=O)(C(CCCNC(=N)NC)N)O
Canonical_SMILES	CNC(=N)NCCC[C@@H](C(=O)O)N
InChI	1/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/f/h9-12H
InChI_3D	1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/t5-/m0/s1
AuxInfo	1/1/N:3,4,5,6,7,1,2,9,8,10,11,12,13/E:(12,13)/F:3,4,5,6,7,1,2,9,8,10,11,13,12/rA:29cCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;w2;s7;s2s3;s2s6;d1;s1;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s11;s13;/rC:;2.9641,-3.866,0;3.8301,-5.366,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;2.0981,-4.366,0;-1.366,-.366,0;3.8301,-4.366,0;2.9641,-2.866,0;1,0,0;-.5,.866,0;3.3301,-5.366,0;4.3301,-5.366,0;3.8301,-5.866,0;.9821,-2.299,0;1.4821,-1.433,0;.616,-.933,0;.116,-1.799,0;1.8481,-2.799,0;2.3481,-1.933,0;-.75,-1.299,0;1.6651,-4.116,0;-1.366,.134,0;-1.799,-.616,0;4.2631,-4.116,0;3.3971,-2.616,0;-.25,1.299,0;
Duplicates	ChEBI28229_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28229_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28229_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28229_s0_p0_t0.sdf