CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17537_s0_p0 (6453)

Formula C₁₅H₂₃N₅O₄

MW 337.38

InChIKey JXNRXNCCROJZFB-DDFKXFJKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 9

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -4.76

logP 1.3768

PSA 174.55

MR 88.4677

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.38931

PM7_Total_Energy_ev -4265.23724

PM7_Electronic_Energy_ev -32449.45814

PM7_Dipole_Debye 6.90593

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.9

PM7_LUMO_Energy_ev -0.373

PM7_COSMO_Area_square_ang 357.01

PM7_COSMO_Volue_cubic_ang 417.72

PM7_Electron_Affinity_ev 0.373

PM7_Ionization_Energy_ev 8.9

PM7_Energy_Gap_ev 8.527

PM7_Global_Hardness_ev 4.2635

PM7_Global_Softness_ev 0.23454907939486339

PM7_Chemical_Potential_ev -4.6365

PM7_Electronigativity_ev 4.6365

PM7_Back_Donation_Energy_ev -1.065875

PM7_Electrophilicity_ev 2.521066289433564

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-guanidino-pentanoic acid

SMILES c1cc(ccc1CC(C(=O)NC(C(=O)O)CCCNC(=N)N)N)O

Canonical_SMILES NC(=N)NCCC[C@@H](C(=O)O)NC(=O)[C@H](Cc1ccc(cc1)O)N

InChI 1/C15H23N5O4/c16-11(8-9-3-5-10(21)6-4-9)13(22)20-12(14(23)24)2-1-7-19-15(17)18/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/f/h17,19-20,23H,18H2

InChI_3D 1S/C15H23N5O4/c16-11(8-9-3-5-10(21)6-4-9)13(22)20-12(14(23)24)2-1-7-19-15(17)18/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/t11-,12-/m0/s1

AuxInfo 1/1/N:11,12,1,2,3,4,13,10,5,6,14,15,7,8,9,18,16,17,20,19,23,21,22,24/E:(3,4)(5,6)(17,18)(23,24)/F:11,12,1,2,3,4,13,10,5,6,14,15,7,8,9,18,16,17,20,19,23,21,24,22/E:(3,4)(5,6)/rA:47cCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;;s11;s11;s7s10;s8s12;w9;s9;s14;s7s15;s9s13;d7;d8;s6;s8;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s18;s18;s19;s20;s23;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;1.866,-4.5,0;-1,-8,0;0,-1,0;-.134,-5.5,0;-.134,-4.5,0;-.134,-6.5,0;0,-2,0;.866,-4.5,0;-1.866,-7.5,0;-1,-9,0;-1,-2,0;.866,-3.5,0;-.134,-7.5,0;-.866,-3.5,0;2.366,-3.634,0;0,3.0104,0;2.366,-5.366,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-.634,-5.5,0;.366,-5.5,0;-.134,-4,0;-.634,-4.5,0;-.634,-6.5,0;.366,-6.5,0;.5,-2,0;.866,-5,0;-1.866,-7,0;-1.433,-9.25,0;-.567,-9.25,0;-1.25,-2.433,0;-1.25,-1.567,0;1.299,-3.25,0;.299,-7.75,0;-.433,3.2604,0;2.866,-5.366,0;

Duplicates ChEBI17537_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17537_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17537_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17537_s0_p0.sdf

Formula	C₁₅H₂₃N₅O₄
MW	337.38
InChIKey	JXNRXNCCROJZFB-DDFKXFJKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	9
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-4.76
logP	1.3768
PSA	174.55
MR	88.4677
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.38931
PM7_Total_Energy_ev	-4265.23724
PM7_Electronic_Energy_ev	-32449.45814
PM7_Dipole_Debye	6.90593
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.9
PM7_LUMO_Energy_ev	-0.373
PM7_COSMO_Area_square_ang	357.01
PM7_COSMO_Volue_cubic_ang	417.72
PM7_Electron_Affinity_ev	0.373
PM7_Ionization_Energy_ev	8.9
PM7_Energy_Gap_ev	8.527
PM7_Global_Hardness_ev	4.2635
PM7_Global_Softness_ev	0.23454907939486339
PM7_Chemical_Potential_ev	-4.6365
PM7_Electronigativity_ev	4.6365
PM7_Back_Donation_Energy_ev	-1.065875
PM7_Electrophilicity_ev	2.521066289433564
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-guanidino-pentanoic acid
SMILES	c1cc(ccc1CC(C(=O)NC(C(=O)O)CCCNC(=N)N)N)O
Canonical_SMILES	NC(=N)NCCC[C@@H](C(=O)O)NC(=O)[C@H](Cc1ccc(cc1)O)N
InChI	1/C15H23N5O4/c16-11(8-9-3-5-10(21)6-4-9)13(22)20-12(14(23)24)2-1-7-19-15(17)18/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/f/h17,19-20,23H,18H2
InChI_3D	1S/C15H23N5O4/c16-11(8-9-3-5-10(21)6-4-9)13(22)20-12(14(23)24)2-1-7-19-15(17)18/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/t11-,12-/m0/s1
AuxInfo	1/1/N:11,12,1,2,3,4,13,10,5,6,14,15,7,8,9,18,16,17,20,19,23,21,22,24/E:(3,4)(5,6)(17,18)(23,24)/F:11,12,1,2,3,4,13,10,5,6,14,15,7,8,9,18,16,17,20,19,23,21,24,22/E:(3,4)(5,6)/rA:47cCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;;s11;s11;s7s10;s8s12;w9;s9;s14;s7s15;s9s13;d7;d8;s6;s8;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s18;s18;s19;s20;s23;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;1.866,-4.5,0;-1,-8,0;0,-1,0;-.134,-5.5,0;-.134,-4.5,0;-.134,-6.5,0;0,-2,0;.866,-4.5,0;-1.866,-7.5,0;-1,-9,0;-1,-2,0;.866,-3.5,0;-.134,-7.5,0;-.866,-3.5,0;2.366,-3.634,0;0,3.0104,0;2.366,-5.366,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-.634,-5.5,0;.366,-5.5,0;-.134,-4,0;-.634,-4.5,0;-.634,-6.5,0;.366,-6.5,0;.5,-2,0;.866,-5,0;-1.866,-7,0;-1.433,-9.25,0;-.567,-9.25,0;-1.25,-2.433,0;-1.25,-1.567,0;1.299,-3.25,0;.299,-7.75,0;-.433,3.2604,0;2.866,-5.366,0;
Duplicates	ChEBI17537_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17537_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17537_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17537_s0_p0.sdf