CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17443_p0 (6384)

Formula C₇H₁₅N₃O₃

MW 189.21

InChIKey XIGSAGMEBXLVJJ-CVVFNPNHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.98

logP 1.0284

PSA 118.44

MR 46.3403

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.73459

PM7_Total_Energy_ev -2508.04341

PM7_Electronic_Energy_ev -13745.03803

PM7_Dipole_Debye 5.04443

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.744

PM7_LUMO_Energy_ev 0.365

PM7_COSMO_Area_square_ang 230.35

PM7_COSMO_Volue_cubic_ang 235.86

PM7_Electron_Affinity_ev -0.365

PM7_Ionization_Energy_ev 9.744

PM7_Energy_Gap_ev 10.109

PM7_Global_Hardness_ev 5.0545

PM7_Global_Softness_ev 0.19784350578692256

PM7_Chemical_Potential_ev -4.6895

PM7_Electronigativity_ev 4.6895

PM7_Back_Donation_Energy_ev -1.263625

PM7_Electrophilicity_ev 2.175428850529231

OPENEYE_Name (2~{S})-2-amino-6-ureido-hexanoic acid

SMILES C(=O)(C(CCCCNC(=O)N)N)O

Canonical_SMILES NC(=O)NCCCC[C@@H](C(=O)O)N

InChI 1/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/f/h10-11H,9H2

InChI_3D 1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1

AuxInfo 1/1/N:3,4,5,6,7,1,2,9,8,10,11,13,12/E:(11,12)/F:3,4,5,6,7,1,2,9,8,10,13,11,12/rA:28cCCCCCCCNNNOOOHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2;s7;s2s6;d1;d2;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s13;/rC:;-2.5,-6.0622,0;-1.5,-2.5981,0;-2,-3.4641,0;-1,-1.7321,0;-2.5,-4.3301,0;-.5,-.866,0;-1.5,-6.0622,0;.366,-1.366,0;-3,-5.1962,0;1,0,0;-3,-6.9282,0;-.5,.866,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-.933,-.616,0;-1.25,-6.4952,0;-1.25,-5.6292,0;.799,-1.116,0;.366,-1.866,0;-3.5,-5.1962,0;-.25,1.299,0;

Duplicates ChEBI17443_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17443_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17443_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17443_p0.sdf

Formula	C₇H₁₅N₃O₃
MW	189.21
InChIKey	XIGSAGMEBXLVJJ-CVVFNPNHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.98
logP	1.0284
PSA	118.44
MR	46.3403
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.73459
PM7_Total_Energy_ev	-2508.04341
PM7_Electronic_Energy_ev	-13745.03803
PM7_Dipole_Debye	5.04443
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.744
PM7_LUMO_Energy_ev	0.365
PM7_COSMO_Area_square_ang	230.35
PM7_COSMO_Volue_cubic_ang	235.86
PM7_Electron_Affinity_ev	-0.365
PM7_Ionization_Energy_ev	9.744
PM7_Energy_Gap_ev	10.109
PM7_Global_Hardness_ev	5.0545
PM7_Global_Softness_ev	0.19784350578692256
PM7_Chemical_Potential_ev	-4.6895
PM7_Electronigativity_ev	4.6895
PM7_Back_Donation_Energy_ev	-1.263625
PM7_Electrophilicity_ev	2.175428850529231
OPENEYE_Name	(2~{S})-2-amino-6-ureido-hexanoic acid
SMILES	C(=O)(C(CCCCNC(=O)N)N)O
Canonical_SMILES	NC(=O)NCCCC[C@@H](C(=O)O)N
InChI	1/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/f/h10-11H,9H2
InChI_3D	1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1
AuxInfo	1/1/N:3,4,5,6,7,1,2,9,8,10,11,13,12/E:(11,12)/F:3,4,5,6,7,1,2,9,8,10,13,11,12/rA:28cCCCCCCCNNNOOOHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2;s7;s2s6;d1;d2;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s13;/rC:;-2.5,-6.0622,0;-1.5,-2.5981,0;-2,-3.4641,0;-1,-1.7321,0;-2.5,-4.3301,0;-.5,-.866,0;-1.5,-6.0622,0;.366,-1.366,0;-3,-5.1962,0;1,0,0;-3,-6.9282,0;-.5,.866,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-.933,-.616,0;-1.25,-6.4952,0;-1.25,-5.6292,0;.799,-1.116,0;.366,-1.866,0;-3.5,-5.1962,0;-.25,1.299,0;
Duplicates	ChEBI17443_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17443_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17443_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17443_p0.sdf