CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17537_s0_p7 (6454)

Formula C₁₅H₂₄N₅O₄

MW 338.39

InChIKey JXNRXNCCROJZFB-OWUCJKFSNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 49

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 9

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -4.05

logP 0.1739

PSA 178.34

MR 90.6881

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.47435

PM7_Total_Energy_ev -4272.27943

PM7_Electronic_Energy_ev -33812.41465

PM7_Dipole_Debye 13.99402

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.401

PM7_LUMO_Energy_ev -3.359

PM7_COSMO_Area_square_ang 342.35

PM7_COSMO_Volue_cubic_ang 410.45

PM7_Electron_Affinity_ev 3.359

PM7_Ionization_Energy_ev 11.401

PM7_Energy_Gap_ev 8.042

PM7_Global_Hardness_ev 4.021

PM7_Global_Softness_ev 0.2486943546381497

PM7_Chemical_Potential_ev -7.38

PM7_Electronigativity_ev 7.38

PM7_Back_Donation_Energy_ev -1.00525

PM7_Electrophilicity_ev 6.772494404377021

OPENEYE_Name (2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]pentanoate

SMILES c1cc(ccc1CC(C(=O)NC(C(=O)[O-])CCCNC(=[NH2+])N)[NH3+])O

Canonical_SMILES NC(=[NH2])NCCC[C@@H](C(=O)O)NC(=O)[C@H](Cc1ccc(cc1)O)[NH3+]

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)/p+1/fC15H24N5O4/h16,19-20H,17-18H2/q+1

InChI_3D 1S/C15H24N5O4/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/h3-6,11-12,19,21H,1-2,7-8,16-18H2,(H,20,22)(H,23,24)/p+1/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:m/E:m/rA:48cCCCCCCCCCCCCCCCN+NN+NNOOOO-HHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;;s11;s11;s7s10;s8s12;d9;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;s16;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;.866,-5.5,0;5.366,-3.634,0;0,-1,0;2.866,-4.5,0;1.866,-4.5,0;3.866,-4.5,0;0,-2,0;.866,-4.5,0;4.866,-2.7679,0;6.366,-3.634,0;-1,-2,0;.866,-3.5,0;4.866,-4.5,0;-.866,-3.5,0;0,-6,0;0,3.0104,0;1.7321,-6,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;2.866,-4,0;2.866,-5,0;1.866,-5,0;1.866,-4,0;3.866,-4,0;3.866,-5,0;.5,-2,0;.366,-4.5,0;5.116,-2.3349,0;6.616,-3.201,0;6.616,-4.067,0;-1,-2.5,0;-1,-1.5,0;1.299,-3.25,0;5.116,-4.933,0;-.433,3.2604,0;4.366,-2.7679,0;-1.5,-2,0;

Duplicates ChEBI17537_s0_p7;ChEBI58184;ChEBI193878_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17537_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17537_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17537_s0_p7.sdf

Formula	C₁₅H₂₄N₅O₄
MW	338.39
InChIKey	JXNRXNCCROJZFB-OWUCJKFSNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	49
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	9
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-4.05
logP	0.1739
PSA	178.34
MR	90.6881
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.47435
PM7_Total_Energy_ev	-4272.27943
PM7_Electronic_Energy_ev	-33812.41465
PM7_Dipole_Debye	13.99402
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.401
PM7_LUMO_Energy_ev	-3.359
PM7_COSMO_Area_square_ang	342.35
PM7_COSMO_Volue_cubic_ang	410.45
PM7_Electron_Affinity_ev	3.359
PM7_Ionization_Energy_ev	11.401
PM7_Energy_Gap_ev	8.042
PM7_Global_Hardness_ev	4.021
PM7_Global_Softness_ev	0.2486943546381497
PM7_Chemical_Potential_ev	-7.38
PM7_Electronigativity_ev	7.38
PM7_Back_Donation_Energy_ev	-1.00525
PM7_Electrophilicity_ev	6.772494404377021
OPENEYE_Name	(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]pentanoate
SMILES	c1cc(ccc1CC(C(=O)NC(C(=O)[O-])CCCNC(=[NH2+])N)[NH3+])O
Canonical_SMILES	NC(=[NH2])NCCC[C@@H](C(=O)O)NC(=O)[C@H](Cc1ccc(cc1)O)[NH3+]
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)/p+1/fC15H24N5O4/h16,19-20H,17-18H2/q+1
InChI_3D	1S/C15H24N5O4/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/h3-6,11-12,19,21H,1-2,7-8,16-18H2,(H,20,22)(H,23,24)/p+1/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:m/E:m/rA:48cCCCCCCCCCCCCCCCN+NN+NNOOOO-HHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;;s11;s11;s7s10;s8s12;d9;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;s16;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;.866,-5.5,0;5.366,-3.634,0;0,-1,0;2.866,-4.5,0;1.866,-4.5,0;3.866,-4.5,0;0,-2,0;.866,-4.5,0;4.866,-2.7679,0;6.366,-3.634,0;-1,-2,0;.866,-3.5,0;4.866,-4.5,0;-.866,-3.5,0;0,-6,0;0,3.0104,0;1.7321,-6,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;2.866,-4,0;2.866,-5,0;1.866,-5,0;1.866,-4,0;3.866,-4,0;3.866,-5,0;.5,-2,0;.366,-4.5,0;5.116,-2.3349,0;6.616,-3.201,0;6.616,-4.067,0;-1,-2.5,0;-1,-1.5,0;1.299,-3.25,0;5.116,-4.933,0;-.433,3.2604,0;4.366,-2.7679,0;-1.5,-2,0;
Duplicates	ChEBI17537_s0_p7;ChEBI58184;ChEBI193878_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17537_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17537_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17537_s0_p7.sdf