CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189351_t0 (103593)

Formula C₉H₁₅NO₅

MW 217.22

InChIKey HWKKTJQAKVPKTK-QIQUEDJNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.15

logP -0.5288

PSA 106.86

MR 51.7401

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -221.42093

PM7_Total_Energy_ev -2971.37876

PM7_Electronic_Energy_ev -16964.89351

PM7_Dipole_Debye 2.85579

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.186

PM7_LUMO_Energy_ev -0.877

PM7_COSMO_Area_square_ang 244.71

PM7_COSMO_Volue_cubic_ang 262.67

PM7_Electron_Affinity_ev 0.877

PM7_Ionization_Energy_ev 10.186

PM7_Energy_Gap_ev 9.309

PM7_Global_Hardness_ev 4.6545

PM7_Global_Softness_ev 0.21484584810398538

PM7_Chemical_Potential_ev -5.5315

PM7_Electronigativity_ev 5.5315

PM7_Back_Donation_Energy_ev -1.163625

PM7_Electrophilicity_ev 3.2868720861531853

OPENEYE_Name (~{E})-3-[[(2~{R})-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino]prop-2-enoic acid

SMILES C(=CNC(=O)C(C(C)(C)CO)O)C(=O)O

Canonical_SMILES OCC([C@H](C(=O)N/C=C/C(=O)O)O)(C)C

InChI 1/C9H15NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h3-4,7,11,14H,5H2,1-2H3,(H,10,15)(H,12,13)/f/h10,12H

InChI_3D 1S/C9H15NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h3-4,7,11,14H,5H2,1-2H3,(H,10,15)(H,12,13)/b4-3+/t7-/m0/s1

AuxInfo 1/1/N:5,6,1,2,7,3,8,4,9,10,14,11,13,15,12/E:(1,2)(12,13)/F:5,6,1,2,7,3,8,4,9,10,14,13,11,15,12/E:(1,2)/rA:30cCCCCCCCCCNOOOOOHHHHHHHHHHHHHHH/rB:w1;s1;;;;;s4;s5s6s7s8;s2s4;d3;d4;s3;s7;s8;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s10;s13;s14;s15;/rC:;-.5,-.866,0;-.5,.866,0;-2,-1.7321,0;-5,-1.7321,0;-4,-.7321,0;-4,-2.7321,0;-3,-1.7321,0;-4,-1.7321,0;-1.5,-.866,0;-1.5,.866,0;-1.5,-2.5981,0;0,1.7321,0;-4,-3.7321,0;-3,-.7321,0;.5,0,0;-.25,-1.299,0;-5,-2.2321,0;-5,-1.2321,0;-5.5,-1.7321,0;-4.5,-.7321,0;-3.5,-.7321,0;-4,-.2321,0;-3.5,-2.7321,0;-4.5,-2.7321,0;-3,-2.2321,0;-1.75,-.433,0;-.25,2.1651,0;-3.567,-3.9821,0;-2.567,-.4821,0;

Duplicates ChEBI189351_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189351_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189351_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189351_t0.sdf

Formula	C₉H₁₅NO₅
MW	217.22
InChIKey	HWKKTJQAKVPKTK-QIQUEDJNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.15
logP	-0.5288
PSA	106.86
MR	51.7401
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-221.42093
PM7_Total_Energy_ev	-2971.37876
PM7_Electronic_Energy_ev	-16964.89351
PM7_Dipole_Debye	2.85579
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.186
PM7_LUMO_Energy_ev	-0.877
PM7_COSMO_Area_square_ang	244.71
PM7_COSMO_Volue_cubic_ang	262.67
PM7_Electron_Affinity_ev	0.877
PM7_Ionization_Energy_ev	10.186
PM7_Energy_Gap_ev	9.309
PM7_Global_Hardness_ev	4.6545
PM7_Global_Softness_ev	0.21484584810398538
PM7_Chemical_Potential_ev	-5.5315
PM7_Electronigativity_ev	5.5315
PM7_Back_Donation_Energy_ev	-1.163625
PM7_Electrophilicity_ev	3.2868720861531853
OPENEYE_Name	(~{E})-3-[[(2~{R})-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino]prop-2-enoic acid
SMILES	C(=CNC(=O)C(C(C)(C)CO)O)C(=O)O
Canonical_SMILES	OCC([C@H](C(=O)N/C=C/C(=O)O)O)(C)C
InChI	1/C9H15NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h3-4,7,11,14H,5H2,1-2H3,(H,10,15)(H,12,13)/f/h10,12H
InChI_3D	1S/C9H15NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h3-4,7,11,14H,5H2,1-2H3,(H,10,15)(H,12,13)/b4-3+/t7-/m0/s1
AuxInfo	1/1/N:5,6,1,2,7,3,8,4,9,10,14,11,13,15,12/E:(1,2)(12,13)/F:5,6,1,2,7,3,8,4,9,10,14,13,11,15,12/E:(1,2)/rA:30cCCCCCCCCCNOOOOOHHHHHHHHHHHHHHH/rB:w1;s1;;;;;s4;s5s6s7s8;s2s4;d3;d4;s3;s7;s8;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s10;s13;s14;s15;/rC:;-.5,-.866,0;-.5,.866,0;-2,-1.7321,0;-5,-1.7321,0;-4,-.7321,0;-4,-2.7321,0;-3,-1.7321,0;-4,-1.7321,0;-1.5,-.866,0;-1.5,.866,0;-1.5,-2.5981,0;0,1.7321,0;-4,-3.7321,0;-3,-.7321,0;.5,0,0;-.25,-1.299,0;-5,-2.2321,0;-5,-1.2321,0;-5.5,-1.7321,0;-4.5,-.7321,0;-3.5,-.7321,0;-4,-.2321,0;-3.5,-2.7321,0;-4.5,-2.7321,0;-3,-2.2321,0;-1.75,-.433,0;-.25,2.1651,0;-3.567,-3.9821,0;-2.567,-.4821,0;
Duplicates	ChEBI189351_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189351_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189351_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189351_t0.sdf