CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193835_s0_p7 (107159)

Formula C₁₀H₁₅N₂O₆

MW 259.24

InChIKey ZVPLGKIMIRTBMQ-UCGWZMJPNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 35

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -4.25

logP -0.9227

PSA 140.54

MR 63.4565

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -290.01166

PM7_Total_Energy_ev -3577.3188

PM7_Electronic_Energy_ev -23628.72161

PM7_Dipole_Debye 17.28833

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.113

PM7_LUMO_Energy_ev 2.82

PM7_COSMO_Area_square_ang 243.92

PM7_COSMO_Volue_cubic_ang 288.66

PM7_Electron_Affinity_ev -2.82

PM7_Ionization_Energy_ev 5.113

PM7_Energy_Gap_ev 7.933

PM7_Global_Hardness_ev 3.9665

PM7_Global_Softness_ev 0.25211143325349805

PM7_Chemical_Potential_ev -1.1465

PM7_Electronigativity_ev 1.1465

PM7_Back_Donation_Energy_ev -0.991625

PM7_Electrophilicity_ev 0.16569548090255892

OPENEYE_Name (2~{S})-2-[[(2~{R},4~{S})-4-hydroxypyrrolidin-1-ium-2-carbonyl]amino]pentanedioate

SMILES C(=O)(C1CC(C[NH2+]1)O)NC(C(=O)[O-])CCC(=O)[O-]

Canonical_SMILES O[C@@H]1C[NH2+][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)/p-1/fC10H15N2O6/h11-12H/q-1

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)/p+1/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:m/E:m/rA:33cCCCCCCCCCCN+NOOOO-O-OHHHHHHHHHHHHHHH/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;s18;s11;/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;.1654,1.9134,0;-2.6617,1.3265,0;2.8664,-.8424,0;.835,1.9145,0;

Duplicates ChEBI193835_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193835_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193835_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193835_s0_p7.sdf

Formula	C₁₀H₁₅N₂O₆
MW	259.24
InChIKey	ZVPLGKIMIRTBMQ-UCGWZMJPNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	35
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-4.25
logP	-0.9227
PSA	140.54
MR	63.4565
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-290.01166
PM7_Total_Energy_ev	-3577.3188
PM7_Electronic_Energy_ev	-23628.72161
PM7_Dipole_Debye	17.28833
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.113
PM7_LUMO_Energy_ev	2.82
PM7_COSMO_Area_square_ang	243.92
PM7_COSMO_Volue_cubic_ang	288.66
PM7_Electron_Affinity_ev	-2.82
PM7_Ionization_Energy_ev	5.113
PM7_Energy_Gap_ev	7.933
PM7_Global_Hardness_ev	3.9665
PM7_Global_Softness_ev	0.25211143325349805
PM7_Chemical_Potential_ev	-1.1465
PM7_Electronigativity_ev	1.1465
PM7_Back_Donation_Energy_ev	-0.991625
PM7_Electrophilicity_ev	0.16569548090255892
OPENEYE_Name	(2~{S})-2-[[(2~{R},4~{S})-4-hydroxypyrrolidin-1-ium-2-carbonyl]amino]pentanedioate
SMILES	C(=O)(C1CC(C[NH2+]1)O)NC(C(=O)[O-])CCC(=O)[O-]
Canonical_SMILES	O[C@@H]1C[NH2+][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)/p-1/fC10H15N2O6/h11-12H/q-1
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)/p+1/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:m/E:m/rA:33cCCCCCCCCCCN+NOOOO-O-OHHHHHHHHHHHHHHH/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;s18;s11;/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;.1654,1.9134,0;-2.6617,1.3265,0;2.8664,-.8424,0;.835,1.9145,0;
Duplicates	ChEBI193835_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193835_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193835_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193835_s0_p7.sdf