CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181399_p0 (96958)

Formula C₁₀H₁₄N₂O₆

MW 258.23

InChIKey KTLVUFLBLWWBNE-NOVBVLBINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -5.01

logP -1.1668

PSA 149.95

MR 58.7605

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.17777

PM7_Total_Energy_ev -3561.04257

PM7_Electronic_Energy_ev -21255.10603

PM7_Dipole_Debye 5.29006

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.169

PM7_LUMO_Energy_ev 0.32

PM7_COSMO_Area_square_ang 283.78

PM7_COSMO_Volue_cubic_ang 302.56

PM7_Electron_Affinity_ev -0.32

PM7_Ionization_Energy_ev 10.169

PM7_Energy_Gap_ev 10.489

PM7_Global_Hardness_ev 5.2445

PM7_Global_Softness_ev 0.19067594622938316

PM7_Chemical_Potential_ev -4.9245

PM7_Electronigativity_ev 4.9245

PM7_Back_Donation_Energy_ev -1.311125

PM7_Electrophilicity_ev 2.3120126084469446

OPENEYE_Name (2~{S})-2-amino-5-[[(1~{S},2~{R})-1-carboxy-2-hydroxy-but-3-ynyl]amino]-5-oxo-pentanoic acid

SMILES C#CC(C(C(=O)O)NC(=O)CCC(C(=O)O)N)O

Canonical_SMILES C#C[C@H]([C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O

InChI 1/C10H14N2O6/c1-2-6(13)8(10(17)18)12-7(14)4-3-5(11)9(15)16/h1,5-6,8,13H,3-4,11H2,(H,12,14)(H,15,16)(H,17,18)/f/h12,15,17H

InChI_3D 1S/C10H14N2O6/c1-2-6(13)8(10(17)18)12-7(14)4-3-5(11)9(15)16/h1,5-6,8,13H,3-4,11H2,(H,12,14)(H,15,16)(H,17,18)/t5-,6+,8-/m0/s1

AuxInfo 1/1/N:1,2,7,6,9,8,3,10,4,5,11,12,18,13,14,16,15,17/E:(15,16)(17,18)/F:1,2,7,6,9,8,3,10,4,5,11,12,18,13,16,14,17,15/rA:32cCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHH/rB:t1;;;;s3;s6;s2;s4s7;s5s8;s9;s3s10;d3;d4;d5;s4;s5;s8;s1;s6;s6;s7;s7;s8;s9;s10;s11;s11;s12;s16;s17;s18;/rC:;1,0,0;2.134,-1.5,0;1.134,-4.5,0;4,0,0;2.134,-2.5,0;2.134,-3.5,0;2,0,0;2.134,-4.5,0;3,0,0;2.134,-5.5,0;3,-1,0;1.2679,-1,0;.634,-5.366,0;4.5,-.866,0;.634,-3.634,0;4.5,.866,0;2,1,0;-.5,0,0;1.634,-2.5,0;2.634,-2.5,0;1.634,-3.5,0;2.634,-3.5,0;2,-.5,0;2.634,-4.5,0;3,.5,0;1.701,-5.75,0;2.567,-5.75,0;3.433,-1.25,0;.134,-3.634,0;5,.866,0;1.567,1.25,0;

Duplicates ChEBI181399_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181399_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181399_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181399_p0.sdf

Formula	C₁₀H₁₄N₂O₆
MW	258.23
InChIKey	KTLVUFLBLWWBNE-NOVBVLBINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-5.01
logP	-1.1668
PSA	149.95
MR	58.7605
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.17777
PM7_Total_Energy_ev	-3561.04257
PM7_Electronic_Energy_ev	-21255.10603
PM7_Dipole_Debye	5.29006
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.169
PM7_LUMO_Energy_ev	0.32
PM7_COSMO_Area_square_ang	283.78
PM7_COSMO_Volue_cubic_ang	302.56
PM7_Electron_Affinity_ev	-0.32
PM7_Ionization_Energy_ev	10.169
PM7_Energy_Gap_ev	10.489
PM7_Global_Hardness_ev	5.2445
PM7_Global_Softness_ev	0.19067594622938316
PM7_Chemical_Potential_ev	-4.9245
PM7_Electronigativity_ev	4.9245
PM7_Back_Donation_Energy_ev	-1.311125
PM7_Electrophilicity_ev	2.3120126084469446
OPENEYE_Name	(2~{S})-2-amino-5-[[(1~{S},2~{R})-1-carboxy-2-hydroxy-but-3-ynyl]amino]-5-oxo-pentanoic acid
SMILES	C#CC(C(C(=O)O)NC(=O)CCC(C(=O)O)N)O
Canonical_SMILES	C#C[C@H]([C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O
InChI	1/C10H14N2O6/c1-2-6(13)8(10(17)18)12-7(14)4-3-5(11)9(15)16/h1,5-6,8,13H,3-4,11H2,(H,12,14)(H,15,16)(H,17,18)/f/h12,15,17H
InChI_3D	1S/C10H14N2O6/c1-2-6(13)8(10(17)18)12-7(14)4-3-5(11)9(15)16/h1,5-6,8,13H,3-4,11H2,(H,12,14)(H,15,16)(H,17,18)/t5-,6+,8-/m0/s1
AuxInfo	1/1/N:1,2,7,6,9,8,3,10,4,5,11,12,18,13,14,16,15,17/E:(15,16)(17,18)/F:1,2,7,6,9,8,3,10,4,5,11,12,18,13,16,14,17,15/rA:32cCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHH/rB:t1;;;;s3;s6;s2;s4s7;s5s8;s9;s3s10;d3;d4;d5;s4;s5;s8;s1;s6;s6;s7;s7;s8;s9;s10;s11;s11;s12;s16;s17;s18;/rC:;1,0,0;2.134,-1.5,0;1.134,-4.5,0;4,0,0;2.134,-2.5,0;2.134,-3.5,0;2,0,0;2.134,-4.5,0;3,0,0;2.134,-5.5,0;3,-1,0;1.2679,-1,0;.634,-5.366,0;4.5,-.866,0;.634,-3.634,0;4.5,.866,0;2,1,0;-.5,0,0;1.634,-2.5,0;2.634,-2.5,0;1.634,-3.5,0;2.634,-3.5,0;2,-.5,0;2.634,-4.5,0;3,.5,0;1.701,-5.75,0;2.567,-5.75,0;3.433,-1.25,0;.134,-3.634,0;5,.866,0;1.567,1.25,0;
Duplicates	ChEBI181399_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181399_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181399_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181399_p0.sdf