CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193878_s0_p0 (107203)

Formula C₁₅H₂₃N₅O₄

MW 337.38

InChIKey JXNRXNCCROJZFB-IAKWVXSVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 12

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 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -5.44

logP 1.3768

PSA 177.05

MR 88.4677

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.17621

PM7_Total_Energy_ev -4265.54764

PM7_Electronic_Energy_ev -31719.99095

PM7_Dipole_Debye 7.37167

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.96

PM7_LUMO_Energy_ev 0.204

PM7_COSMO_Area_square_ang 366.15

PM7_COSMO_Volue_cubic_ang 416.09

PM7_Electron_Affinity_ev -0.204

PM7_Ionization_Energy_ev 8.96

PM7_Energy_Gap_ev 9.164

PM7_Global_Hardness_ev 4.582

PM7_Global_Softness_ev 0.21824530772588388

PM7_Chemical_Potential_ev -4.378

PM7_Electronigativity_ev 4.378

PM7_Back_Donation_Energy_ev -1.1455

PM7_Electrophilicity_ev 2.09154124836316

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)CCCN=C(N)N)N)O

Canonical_SMILES O=C([C@H](Cc1ccc(cc1)O)N)N[C@H](C(=O)O)CCCN=C(N)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/h20,23H,17-18H2

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:11,12,1,2,3,4,13,10,5,6,14,15,7,8,9,19,17,18,16,20,23,21,22,24/E:(3,4)(5,6)(17,18)(23,24)/F:11,12,1,2,3,4,13,10,5,6,14,15,7,8,9,19,17,18,16,20,23,21,24,22/E:(3,4)(5,6)(17,18)/rA:47cCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;;s11;s11;s7s10;s8s12;d9s13;s9;s9;s14;s7s15;d7;d8;s6;s8;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s17;s17;s18;s18;s19;s19;s20;s23;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,-2,0;-2.5,-3.866,0;-6,-2.7321,0;0,-1,0;-3.5,-1.866,0;-2.5,-1.866,0;-4.5,-1.866,0;0,-2,0;-2.5,-2.866,0;-5.5,-1.866,0;-7,-2.7321,0;-5.5,-3.5981,0;1,-2,0;-1.5,-2.866,0;-1.5,-1.134,0;-1.634,-4.366,0;0,3.0104,0;-3.366,-4.366,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-3.5,-1.366,0;-3.5,-2.366,0;-2,-1.866,0;-2.5,-1.366,0;-4.5,-1.366,0;-4.5,-2.366,0;0,-2.5,0;-3,-2.866,0;-7.25,-2.299,0;-7.25,-3.1651,0;-5.75,-4.0311,0;-5,-3.5981,0;1.25,-1.567,0;1.25,-2.433,0;-1.25,-3.299,0;-.433,3.2604,0;-3.366,-4.866,0;

Duplicates ChEBI193878_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193878_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193878_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193878_s0_p0.sdf

Formula	C₁₅H₂₃N₅O₄
MW	337.38
InChIKey	JXNRXNCCROJZFB-IAKWVXSVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	12
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	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-5.44
logP	1.3768
PSA	177.05
MR	88.4677
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.17621
PM7_Total_Energy_ev	-4265.54764
PM7_Electronic_Energy_ev	-31719.99095
PM7_Dipole_Debye	7.37167
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.96
PM7_LUMO_Energy_ev	0.204
PM7_COSMO_Area_square_ang	366.15
PM7_COSMO_Volue_cubic_ang	416.09
PM7_Electron_Affinity_ev	-0.204
PM7_Ionization_Energy_ev	8.96
PM7_Energy_Gap_ev	9.164
PM7_Global_Hardness_ev	4.582
PM7_Global_Softness_ev	0.21824530772588388
PM7_Chemical_Potential_ev	-4.378
PM7_Electronigativity_ev	4.378
PM7_Back_Donation_Energy_ev	-1.1455
PM7_Electrophilicity_ev	2.09154124836316
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)CCCN=C(N)N)N)O
Canonical_SMILES	O=C([C@H](Cc1ccc(cc1)O)N)N[C@H](C(=O)O)CCCN=C(N)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/h20,23H,17-18H2
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:11,12,1,2,3,4,13,10,5,6,14,15,7,8,9,19,17,18,16,20,23,21,22,24/E:(3,4)(5,6)(17,18)(23,24)/F:11,12,1,2,3,4,13,10,5,6,14,15,7,8,9,19,17,18,16,20,23,21,24,22/E:(3,4)(5,6)(17,18)/rA:47cCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;;s11;s11;s7s10;s8s12;d9s13;s9;s9;s14;s7s15;d7;d8;s6;s8;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s17;s17;s18;s18;s19;s19;s20;s23;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,-2,0;-2.5,-3.866,0;-6,-2.7321,0;0,-1,0;-3.5,-1.866,0;-2.5,-1.866,0;-4.5,-1.866,0;0,-2,0;-2.5,-2.866,0;-5.5,-1.866,0;-7,-2.7321,0;-5.5,-3.5981,0;1,-2,0;-1.5,-2.866,0;-1.5,-1.134,0;-1.634,-4.366,0;0,3.0104,0;-3.366,-4.366,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-3.5,-1.366,0;-3.5,-2.366,0;-2,-1.866,0;-2.5,-1.366,0;-4.5,-1.366,0;-4.5,-2.366,0;0,-2.5,0;-3,-2.866,0;-7.25,-2.299,0;-7.25,-3.1651,0;-5.75,-4.0311,0;-5,-3.5981,0;1.25,-1.567,0;1.25,-2.433,0;-1.25,-3.299,0;-.433,3.2604,0;-3.366,-4.866,0;
Duplicates	ChEBI193878_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193878_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193878_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193878_s0_p0.sdf