CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16454_s0 (5656)

Formula C₉H₁₆NO₅

MW 218.23

InChIKey GHOKWGTUZJEAQD-PSWWFMPKNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.68

logP -0.6524

PSA 106.86

MR 52.2141

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -286.50673

PM7_Total_Energy_ev -2987.43229

PM7_Electronic_Energy_ev -17826.40636

PM7_Dipole_Debye 12.5216

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.217

PM7_LUMO_Energy_ev 3.967

PM7_COSMO_Area_square_ang 237.68

PM7_COSMO_Volue_cubic_ang 265.54

PM7_Electron_Affinity_ev -3.967

PM7_Ionization_Energy_ev 5.217

PM7_Energy_Gap_ev 9.184

PM7_Global_Hardness_ev 4.592

PM7_Global_Softness_ev 0.21777003484320556

PM7_Chemical_Potential_ev -0.625

PM7_Electronigativity_ev 0.625

PM7_Back_Donation_Energy_ev -1.148

PM7_Electrophilicity_ev 0.042533209930313585

OPENEYE_Name 3-[[(2~{S})-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino]propanoate

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

Canonical_SMILES OCC([C@@H](C(=O)NCCC(=O)O)O)(C)C

InChI 1/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/p-1/fC9H16NO5/h10H/q-1

InChI_3D 1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m1/s1

AuxInfo 1/1/N:3,4,5,6,7,2,8,1,9,10,14,11,13,15,12/E:(1,2)(12,13)/F:m/E:m/rA:31cCCCCCCCCCNO-OOOOHHHHHHHHHHHHHHHH/rB:;;;s2;s5;;s1;s3s4s7s8;s1s6;s2;d1;d2;s7;s8;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s14;s15;/rC:;1,3.4641,0;-1.5,-2.5981,0;-1.866,-1.2321,0;.5,2.5981,0;0,1.7321,0;-.134,-2.2321,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;.5,4.3301,0;1,0,0;2,3.4641,0;.7321,-2.7321,0;.366,-1.366,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-1.616,-.799,0;-2.116,-1.6651,0;-2.299,-.9821,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;.116,-1.799,0;-.384,-2.6651,0;-.933,-.616,0;-1,.866,0;1.1651,-2.4821,0;.799,-1.116,0;

Duplicates ChEBI16454_s0;ChEBI31345_m1;ChEBI31345_m3;ChEBI180950_m2_s0;ChEBI180950_m3_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16454_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16454_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16454_s0.sdf

Formula	C₉H₁₆NO₅
MW	218.23
InChIKey	GHOKWGTUZJEAQD-PSWWFMPKNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.68
logP	-0.6524
PSA	106.86
MR	52.2141
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-286.50673
PM7_Total_Energy_ev	-2987.43229
PM7_Electronic_Energy_ev	-17826.40636
PM7_Dipole_Debye	12.5216
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.217
PM7_LUMO_Energy_ev	3.967
PM7_COSMO_Area_square_ang	237.68
PM7_COSMO_Volue_cubic_ang	265.54
PM7_Electron_Affinity_ev	-3.967
PM7_Ionization_Energy_ev	5.217
PM7_Energy_Gap_ev	9.184
PM7_Global_Hardness_ev	4.592
PM7_Global_Softness_ev	0.21777003484320556
PM7_Chemical_Potential_ev	-0.625
PM7_Electronigativity_ev	0.625
PM7_Back_Donation_Energy_ev	-1.148
PM7_Electrophilicity_ev	0.042533209930313585
OPENEYE_Name	3-[[(2~{S})-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino]propanoate
SMILES	C(=O)(C(C(C)(C)CO)O)NCCC(=O)[O-]
Canonical_SMILES	OCC([C@@H](C(=O)NCCC(=O)O)O)(C)C
InChI	1/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/p-1/fC9H16NO5/h10H/q-1
InChI_3D	1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m1/s1
AuxInfo	1/1/N:3,4,5,6,7,2,8,1,9,10,14,11,13,15,12/E:(1,2)(12,13)/F:m/E:m/rA:31cCCCCCCCCCNO-OOOOHHHHHHHHHHHHHHHH/rB:;;;s2;s5;;s1;s3s4s7s8;s1s6;s2;d1;d2;s7;s8;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s14;s15;/rC:;1,3.4641,0;-1.5,-2.5981,0;-1.866,-1.2321,0;.5,2.5981,0;0,1.7321,0;-.134,-2.2321,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;.5,4.3301,0;1,0,0;2,3.4641,0;.7321,-2.7321,0;.366,-1.366,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-1.616,-.799,0;-2.116,-1.6651,0;-2.299,-.9821,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;.116,-1.799,0;-.384,-2.6651,0;-.933,-.616,0;-1,.866,0;1.1651,-2.4821,0;.799,-1.116,0;
Duplicates	ChEBI16454_s0;ChEBI31345_m1;ChEBI31345_m3;ChEBI180950_m2_s0;ChEBI180950_m3_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16454_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16454_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16454_s0.sdf