CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3875_p0 (1538)

Formula C₈H₁₄N₂O₄

MW 202.21

InChIKey OEEZRBUCLFMTLD-QIQUEDJNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 28

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 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.78

logP -0.1317

PSA 112.65

MR 47.1367

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.19758

PM7_Total_Energy_ev -2725.34396

PM7_Electronic_Energy_ev -15052.48737

PM7_Dipole_Debye 3.19077

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.177

PM7_LUMO_Energy_ev 0.378

PM7_COSMO_Area_square_ang 235.9

PM7_COSMO_Volue_cubic_ang 243.12

PM7_Electron_Affinity_ev -0.378

PM7_Ionization_Energy_ev 10.177

PM7_Energy_Gap_ev 10.555

PM7_Global_Hardness_ev 5.2775

PM7_Global_Softness_ev 0.18948365703458075

PM7_Chemical_Potential_ev -4.8995

PM7_Electronigativity_ev 4.8995

PM7_Back_Donation_Energy_ev -1.319375

PM7_Electrophilicity_ev 2.2742870914258644

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

SMILES C(=O)(CCC(C(=O)O)N)NC1(CC1)O

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

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/h10,12H

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)/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:7,6,3,4,8,1,2,5,9,10,11,13,12,14/E:(3,4)/rA:28cCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:;;s3;s3s4;s1;s6;s2s7;s8;s1s5;d1;d2;s2;s5;s3;s3;s4;s4;s6;s6;s7;s7;s8;s9;s9;s10;s13;s14;/rC:1.093,2.4956,0;4.0343,3.6568,0;;1,0,0;.5,.8682,0;1.8593,3.1381,0;2.6255,3.7806,0;3.3918,4.4231,0;4.1581,5.0656,0;1.2663,1.5107,0;.1534,2.8379,0;3.692,2.7173,0;5.0192,3.8301,0;-.2663,1.5107,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;1.538,3.5212,0;2.1805,2.755,0;2.3043,4.1637,0;2.9468,3.3975,0;3.0706,4.8063,0;4.0714,5.5581,0;4.6279,4.8944,0;1.7361,1.3395,0;5.3405,3.447,0;-.7361,1.3395,0;

Duplicates ChEBI3875_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3875_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3875_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3875_p0.sdf

Formula	C₈H₁₄N₂O₄
MW	202.21
InChIKey	OEEZRBUCLFMTLD-QIQUEDJNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	28
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	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.78
logP	-0.1317
PSA	112.65
MR	47.1367
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.19758
PM7_Total_Energy_ev	-2725.34396
PM7_Electronic_Energy_ev	-15052.48737
PM7_Dipole_Debye	3.19077
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.177
PM7_LUMO_Energy_ev	0.378
PM7_COSMO_Area_square_ang	235.9
PM7_COSMO_Volue_cubic_ang	243.12
PM7_Electron_Affinity_ev	-0.378
PM7_Ionization_Energy_ev	10.177
PM7_Energy_Gap_ev	10.555
PM7_Global_Hardness_ev	5.2775
PM7_Global_Softness_ev	0.18948365703458075
PM7_Chemical_Potential_ev	-4.8995
PM7_Electronigativity_ev	4.8995
PM7_Back_Donation_Energy_ev	-1.319375
PM7_Electrophilicity_ev	2.2742870914258644
OPENEYE_Name	(2~{S})-2-amino-5-[(1-hydroxycyclopropyl)amino]-5-oxo-pentanoic acid
SMILES	C(=O)(CCC(C(=O)O)N)NC1(CC1)O
Canonical_SMILES	O=C(NC1(O)CC1)CC[C@@H](C(=O)O)N
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/h10,12H
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)/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:7,6,3,4,8,1,2,5,9,10,11,13,12,14/E:(3,4)/rA:28cCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:;;s3;s3s4;s1;s6;s2s7;s8;s1s5;d1;d2;s2;s5;s3;s3;s4;s4;s6;s6;s7;s7;s8;s9;s9;s10;s13;s14;/rC:1.093,2.4956,0;4.0343,3.6568,0;;1,0,0;.5,.8682,0;1.8593,3.1381,0;2.6255,3.7806,0;3.3918,4.4231,0;4.1581,5.0656,0;1.2663,1.5107,0;.1534,2.8379,0;3.692,2.7173,0;5.0192,3.8301,0;-.2663,1.5107,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;1.538,3.5212,0;2.1805,2.755,0;2.3043,4.1637,0;2.9468,3.3975,0;3.0706,4.8063,0;4.0714,5.5581,0;4.6279,4.8944,0;1.7361,1.3395,0;5.3405,3.447,0;-.7361,1.3395,0;
Duplicates	ChEBI3875_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3875_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3875_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3875_p0.sdf