CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189351_t1 (103594)

Formula C₉H₁₄NO₅

MW 216.21

InChIKey VEBHTLRPRHIIKW-LNWXFOGLNA-M

Entry_Date 2023-11-01

Net_Charge -1

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 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.47

logP -0.5621

PSA 107.19

MR 53.0974

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -259.44414

PM7_Total_Energy_ev -2959.46663

PM7_Electronic_Energy_ev -17646.06377

PM7_Dipole_Debye 9.78548

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.715

PM7_LUMO_Energy_ev 2.665

PM7_COSMO_Area_square_ang 222.92

PM7_COSMO_Volue_cubic_ang 254.1

PM7_Electron_Affinity_ev -2.665

PM7_Ionization_Energy_ev 5.715

PM7_Energy_Gap_ev 8.38

PM7_Global_Hardness_ev 4.19

PM7_Global_Softness_ev 0.2386634844868735

PM7_Chemical_Potential_ev -1.525

PM7_Electronigativity_ev 1.525

PM7_Back_Donation_Energy_ev -1.0475

PM7_Electrophilicity_ev 0.2775208830548926

OPENEYE_Name (3~{E})-3-[(2~{R})-2,4-dihydroxy-3,3-dimethyl-butanoyl]iminopropanoate

SMILES C(C=NC(=O)C(C(C)(C)CO)O)C(=O)[O-]

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

InChI 1/C9H15NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h4,7,11,14H,3,5H2,1-2H3,(H,12,13)/p-1/fC9H14NO5/q-1

InChI_3D 1S/C9H15NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h4,7,11,14H,3,5H2,1-2H3,(H,12,13)/b10-4+/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:m/E:m/rA:29cCCCCCCCCCNOOO-OOHHHHHHHHHHHHHH/rB:s1;s1;;;;;s4;s5s6s7s8;w2s4;d3;d4;s3;s7;s8;s1;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s14;s15;/rC:;1,0,0;-1,0,0;2.5,.866,0;4,3.4641,0;2.634,3.0981,0;4.366,2.0981,0;3,1.7321,0;3.5,2.5981,0;1.5,.866,0;-1.5,.866,0;3,0,0;-1.5,-.866,0;5.2321,1.5981,0;3.866,1.2321,0;0,-.5,0;0,.5,0;1.25,-.433,0;4.433,3.2141,0;3.567,3.7141,0;4.25,3.8971,0;2.884,3.5311,0;2.384,2.6651,0;2.201,3.3481,0;4.116,1.6651,0;4.616,2.5311,0;2.567,1.9821,0;5.2321,1.0981,0;3.866,.7321,0;

Duplicates ChEBI189351_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189351_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189351_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189351_t1.sdf

Formula	C₉H₁₄NO₅
MW	216.21
InChIKey	VEBHTLRPRHIIKW-LNWXFOGLNA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.47
logP	-0.5621
PSA	107.19
MR	53.0974
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-259.44414
PM7_Total_Energy_ev	-2959.46663
PM7_Electronic_Energy_ev	-17646.06377
PM7_Dipole_Debye	9.78548
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.715
PM7_LUMO_Energy_ev	2.665
PM7_COSMO_Area_square_ang	222.92
PM7_COSMO_Volue_cubic_ang	254.1
PM7_Electron_Affinity_ev	-2.665
PM7_Ionization_Energy_ev	5.715
PM7_Energy_Gap_ev	8.38
PM7_Global_Hardness_ev	4.19
PM7_Global_Softness_ev	0.2386634844868735
PM7_Chemical_Potential_ev	-1.525
PM7_Electronigativity_ev	1.525
PM7_Back_Donation_Energy_ev	-1.0475
PM7_Electrophilicity_ev	0.2775208830548926
OPENEYE_Name	(3~{E})-3-[(2~{R})-2,4-dihydroxy-3,3-dimethyl-butanoyl]iminopropanoate
SMILES	C(C=NC(=O)C(C(C)(C)CO)O)C(=O)[O-]
Canonical_SMILES	OCC([C@H](C(=O)/N=C/CC(=O)O)O)(C)C
InChI	1/C9H15NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h4,7,11,14H,3,5H2,1-2H3,(H,12,13)/p-1/fC9H14NO5/q-1
InChI_3D	1S/C9H15NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h4,7,11,14H,3,5H2,1-2H3,(H,12,13)/b10-4+/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:m/E:m/rA:29cCCCCCCCCCNOOO-OOHHHHHHHHHHHHHH/rB:s1;s1;;;;;s4;s5s6s7s8;w2s4;d3;d4;s3;s7;s8;s1;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s14;s15;/rC:;1,0,0;-1,0,0;2.5,.866,0;4,3.4641,0;2.634,3.0981,0;4.366,2.0981,0;3,1.7321,0;3.5,2.5981,0;1.5,.866,0;-1.5,.866,0;3,0,0;-1.5,-.866,0;5.2321,1.5981,0;3.866,1.2321,0;0,-.5,0;0,.5,0;1.25,-.433,0;4.433,3.2141,0;3.567,3.7141,0;4.25,3.8971,0;2.884,3.5311,0;2.384,2.6651,0;2.201,3.3481,0;4.116,1.6651,0;4.616,2.5311,0;2.567,1.9821,0;5.2321,1.0981,0;3.866,.7321,0;
Duplicates	ChEBI189351_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189351_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189351_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189351_t1.sdf