CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193835_s0_p0 (107158)

Formula C₁₀H₁₆N₂O₆

MW 260.25

InChIKey ZVPLGKIMIRTBMQ-AIDMAQPDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -5.67

logP -1.1369

PSA 135.96

MR 62.4938

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -259.46634

PM7_Total_Energy_ev -3589.51025

PM7_Electronic_Energy_ev -22465.84664

PM7_Dipole_Debye 5.72095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.58

PM7_LUMO_Energy_ev 0.109

PM7_COSMO_Area_square_ang 276.05

PM7_COSMO_Volue_cubic_ang 299.1

PM7_Electron_Affinity_ev -0.109

PM7_Ionization_Energy_ev 9.58

PM7_Energy_Gap_ev 9.689

PM7_Global_Hardness_ev 4.8445

PM7_Global_Softness_ev 0.20641965115078956

PM7_Chemical_Potential_ev -4.7355

PM7_Electronigativity_ev 4.7355

PM7_Back_Donation_Energy_ev -1.211125

PM7_Electrophilicity_ev 2.3144762359376614

OPENEYE_Name (2~{S})-2-[[(2~{R},4~{S})-4-hydroxypyrrolidine-2-carbonyl]amino]pentanedioic acid

SMILES C(=O)(C1CC(CN1)O)NC(C(=O)O)CCC(=O)O

Canonical_SMILES O[C@@H]1CN[C@H](C1)C(=O)N[C@H](C(=O)O)CCC(=O)O

InChI 1/C10H16N2O6/c13-5-3-7(11-4-5)9(16)12-6(10(17)18)1-2-8(14)15/h5-7,11,13H,1-4H2,(H,12,16)(H,14,15)(H,17,18)/f/h12,14,17H

InChI_3D 1S/C10H16N2O6/c13-5-3-7(11-4-5)9(16)12-6(10(17)18)1-2-8(14)15/h5-7,11,13H,1-4H2,(H,12,16)(H,14,15)(H,17,18)/t5-,6-,7+/m0/s1

AuxInfo 1/1/N:9,8,4,5,7,10,6,2,1,3,11,12,18,14,16,13,15,17/E:(14,15)(17,18)/F:9,8,4,5,7,10,6,2,1,3,11,12,18,16,14,13,17,15/rA:34cCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s4s5;s2;s8;s3s9;s5s6;s1s10;d1;d2;d3;s2;s3;s7;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s10;s11;s12;s16;s17;s18;/rC:-1.9056,.241,0;-5.0495,-1.3031,0;-4.0343,1.3368,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-4.1357,-.8969,0;-3.2219,-.4907,0;-3.6281,.4231,0;.5008,1.5426,0;-2.7143,.8292,0;-2.0108,-.7535,0;-5.8581,-.7148,0;-3.446,2.1455,0;-5.1546,-2.2976,0;-5.0287,1.442,0;2.7127,-.3666,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;-4.3388,-.44,0;-3.9326,-1.3538,0;-2.765,-.2876,0;-3.0188,-.9476,0;-4.085,.22,0;.5,2.0426,0;-2.6617,1.3265,0;-5.6115,-2.5007,0;-5.2318,1.8989,0;2.8664,-.8424,0;

Duplicates ChEBI193835_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193835_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193835_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193835_s0_p0.sdf

Formula	C₁₀H₁₆N₂O₆
MW	260.25
InChIKey	ZVPLGKIMIRTBMQ-AIDMAQPDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-5.67
logP	-1.1369
PSA	135.96
MR	62.4938
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-259.46634
PM7_Total_Energy_ev	-3589.51025
PM7_Electronic_Energy_ev	-22465.84664
PM7_Dipole_Debye	5.72095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.58
PM7_LUMO_Energy_ev	0.109
PM7_COSMO_Area_square_ang	276.05
PM7_COSMO_Volue_cubic_ang	299.1
PM7_Electron_Affinity_ev	-0.109
PM7_Ionization_Energy_ev	9.58
PM7_Energy_Gap_ev	9.689
PM7_Global_Hardness_ev	4.8445
PM7_Global_Softness_ev	0.20641965115078956
PM7_Chemical_Potential_ev	-4.7355
PM7_Electronigativity_ev	4.7355
PM7_Back_Donation_Energy_ev	-1.211125
PM7_Electrophilicity_ev	2.3144762359376614
OPENEYE_Name	(2~{S})-2-[[(2~{R},4~{S})-4-hydroxypyrrolidine-2-carbonyl]amino]pentanedioic acid
SMILES	C(=O)(C1CC(CN1)O)NC(C(=O)O)CCC(=O)O
Canonical_SMILES	O[C@@H]1CN[C@H](C1)C(=O)N[C@H](C(=O)O)CCC(=O)O
InChI	1/C10H16N2O6/c13-5-3-7(11-4-5)9(16)12-6(10(17)18)1-2-8(14)15/h5-7,11,13H,1-4H2,(H,12,16)(H,14,15)(H,17,18)/f/h12,14,17H
InChI_3D	1S/C10H16N2O6/c13-5-3-7(11-4-5)9(16)12-6(10(17)18)1-2-8(14)15/h5-7,11,13H,1-4H2,(H,12,16)(H,14,15)(H,17,18)/t5-,6-,7+/m0/s1
AuxInfo	1/1/N:9,8,4,5,7,10,6,2,1,3,11,12,18,14,16,13,15,17/E:(14,15)(17,18)/F:9,8,4,5,7,10,6,2,1,3,11,12,18,16,14,13,17,15/rA:34cCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s4s5;s2;s8;s3s9;s5s6;s1s10;d1;d2;d3;s2;s3;s7;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s10;s11;s12;s16;s17;s18;/rC:-1.9056,.241,0;-5.0495,-1.3031,0;-4.0343,1.3368,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-4.1357,-.8969,0;-3.2219,-.4907,0;-3.6281,.4231,0;.5008,1.5426,0;-2.7143,.8292,0;-2.0108,-.7535,0;-5.8581,-.7148,0;-3.446,2.1455,0;-5.1546,-2.2976,0;-5.0287,1.442,0;2.7127,-.3666,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;-4.3388,-.44,0;-3.9326,-1.3538,0;-2.765,-.2876,0;-3.0188,-.9476,0;-4.085,.22,0;.5,2.0426,0;-2.6617,1.3265,0;-5.6115,-2.5007,0;-5.2318,1.8989,0;2.8664,-.8424,0;
Duplicates	ChEBI193835_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193835_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193835_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193835_s0_p0.sdf