CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3875_p7 (1539)

Formula C₈H₁₄N₂O₄

MW 202.21

InChIKey OEEZRBUCLFMTLD-XMBMESGPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.07

logP -1.5488

PSA 114.27

MR 48.3944

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.24454

PM7_Total_Energy_ev -2724.3878

PM7_Electronic_Energy_ev -15033.07811

PM7_Dipole_Debye 6.93099

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.64

PM7_LUMO_Energy_ev 0.324

PM7_COSMO_Area_square_ang 234.4

PM7_COSMO_Volue_cubic_ang 239.21

PM7_Electron_Affinity_ev -0.324

PM7_Ionization_Energy_ev 9.64

PM7_Energy_Gap_ev 9.964

PM7_Global_Hardness_ev 4.982

PM7_Global_Softness_ev 0.20072260136491368

PM7_Chemical_Potential_ev -4.658

PM7_Electronigativity_ev 4.658

PM7_Back_Donation_Energy_ev -1.2455

PM7_Electrophilicity_ev 2.177535527900442

OPENEYE_Name (2~{S})-2-azaniumyl-5-[(1-hydroxycyclopropyl)amino]-5-oxo-pentanoate

SMILES C(=O)(CCC(C(=O)[O-])[NH3+])NC1(CC1)O

Canonical_SMILES O=C(NC1(O)CC1)CC[C@@H](C(=O)O)[NH3+]

InChI 1/C8H14N2O4/c9-5(7(12)13)1-2-6(11)10-8(14)3-4-8/h5,14H,1-4,9H2,(H,10,11)(H,12,13)/f/h9-10H

InChI_3D 1S/C8H14N2O4/c9-5(7(12)13)1-2-6(11)10-8(14)3-4-8/h5,14H,1-4,9H2,(H,10,11)(H,12,13)/p+1/t5-/m0/s1

AuxInfo 1/1/N:7,6,3,4,8,1,2,5,9,10,11,12,13,14/E:(3,4)(12,13)/F:m/E:m/rA:28cCCCCCCCCN+NOOO-OHHHHHHHHHHHHHH/rB:;;s3;s3s4;s1;s6;s2s7;s8;s1s5;d1;d2;s2;s5;s3;s3;s4;s4;s6;s6;s7;s7;s8;s9;s9;s10;s14;s9;/rC:-1.7806,1.6502,0;-4.7219,2.8115,0;;1,0,0;.5,.8682,0;-2.5468,2.2927,0;-3.3131,2.9353,0;-4.0794,3.5778,0;-4.8457,4.2203,0;-.841,1.9926,0;-1.9538,.6654,0;-4.3795,1.8719,0;-5.7068,2.9848,0;1.2663,1.5107,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;-2.2256,2.6759,0;-2.8681,1.9096,0;-2.9919,3.3184,0;-3.6344,2.5521,0;-3.7581,3.9609,0;-4.5244,4.6034,0;-5.1669,3.8371,0;-.7543,2.485,0;1.1796,2.0031,0;-5.2288,4.5415,0;

Duplicates ChEBI3875_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3875_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3875_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3875_p7.sdf

Formula	C₈H₁₄N₂O₄
MW	202.21
InChIKey	OEEZRBUCLFMTLD-XMBMESGPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.07
logP	-1.5488
PSA	114.27
MR	48.3944
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.24454
PM7_Total_Energy_ev	-2724.3878
PM7_Electronic_Energy_ev	-15033.07811
PM7_Dipole_Debye	6.93099
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.64
PM7_LUMO_Energy_ev	0.324
PM7_COSMO_Area_square_ang	234.4
PM7_COSMO_Volue_cubic_ang	239.21
PM7_Electron_Affinity_ev	-0.324
PM7_Ionization_Energy_ev	9.64
PM7_Energy_Gap_ev	9.964
PM7_Global_Hardness_ev	4.982
PM7_Global_Softness_ev	0.20072260136491368
PM7_Chemical_Potential_ev	-4.658
PM7_Electronigativity_ev	4.658
PM7_Back_Donation_Energy_ev	-1.2455
PM7_Electrophilicity_ev	2.177535527900442
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[(1-hydroxycyclopropyl)amino]-5-oxo-pentanoate
SMILES	C(=O)(CCC(C(=O)[O-])[NH3+])NC1(CC1)O
Canonical_SMILES	O=C(NC1(O)CC1)CC[C@@H](C(=O)O)[NH3+]
InChI	1/C8H14N2O4/c9-5(7(12)13)1-2-6(11)10-8(14)3-4-8/h5,14H,1-4,9H2,(H,10,11)(H,12,13)/f/h9-10H
InChI_3D	1S/C8H14N2O4/c9-5(7(12)13)1-2-6(11)10-8(14)3-4-8/h5,14H,1-4,9H2,(H,10,11)(H,12,13)/p+1/t5-/m0/s1
AuxInfo	1/1/N:7,6,3,4,8,1,2,5,9,10,11,12,13,14/E:(3,4)(12,13)/F:m/E:m/rA:28cCCCCCCCCN+NOOO-OHHHHHHHHHHHHHH/rB:;;s3;s3s4;s1;s6;s2s7;s8;s1s5;d1;d2;s2;s5;s3;s3;s4;s4;s6;s6;s7;s7;s8;s9;s9;s10;s14;s9;/rC:-1.7806,1.6502,0;-4.7219,2.8115,0;;1,0,0;.5,.8682,0;-2.5468,2.2927,0;-3.3131,2.9353,0;-4.0794,3.5778,0;-4.8457,4.2203,0;-.841,1.9926,0;-1.9538,.6654,0;-4.3795,1.8719,0;-5.7068,2.9848,0;1.2663,1.5107,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;-2.2256,2.6759,0;-2.8681,1.9096,0;-2.9919,3.3184,0;-3.6344,2.5521,0;-3.7581,3.9609,0;-4.5244,4.6034,0;-5.1669,3.8371,0;-.7543,2.485,0;1.1796,2.0031,0;-5.2288,4.5415,0;
Duplicates	ChEBI3875_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3875_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3875_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3875_p7.sdf