CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17132 (6161)

Formula C₉H₁₆O₅

MW 204.22

InChIKey UNVUFOXAXGOVFT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.6

logP 0.1096

PSA 72.83

MR 49.1088

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.04425

PM7_Total_Energy_ev -2798.69299

PM7_Electronic_Energy_ev -16111.22498

PM7_Dipole_Debye 4.62624

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.62

PM7_LUMO_Energy_ev 0.395

PM7_COSMO_Area_square_ang 248.23

PM7_COSMO_Volue_cubic_ang 254.23

PM7_Electron_Affinity_ev -0.395

PM7_Ionization_Energy_ev 10.62

PM7_Energy_Gap_ev 11.015

PM7_Global_Hardness_ev 5.5075

PM7_Global_Softness_ev 0.18157058556513844

PM7_Chemical_Potential_ev -5.1125

PM7_Electronigativity_ev 5.1125

PM7_Back_Donation_Energy_ev -1.376875

PM7_Electrophilicity_ev 2.3729147753064

OPENEYE_Name diethyl (2~{R},3~{R})-2-hydroxy-3-methyl-butanedioate

SMILES C(=O)(C(C)C(C(=O)OCC)O)OCC

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

InChI 1/C9H16O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6-7,10H,4-5H2,1-3H3

InChI_3D 1S/C9H16O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6-7,10H,4-5H2,1-3H3/t6-,7-/m1/s1

AuxInfo 1/0/N:3,4,5,6,7,8,9,1,2,12,10,11,13,14/rA:30cCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s1s5;s2s8;d1;d2;s9;s1s6;s2s7;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s9;s12;/rC:;1.2321,-1.866,0;.5,2.5981,0;2.5981,-2.5,0;-1.366,-.366,0;0,1.7321,0;2.0981,-3.366,0;-.5,-.866,0;.366,-1.366,0;1,0,0;2.0981,-1.366,0;-.134,-2.2321,0;-.5,.866,0;1.2321,-2.866,0;.067,2.8481,0;.933,2.3481,0;.75,3.0311,0;3.0311,-2.75,0;2.1651,-2.25,0;2.8481,-2.067,0;-1.116,.067,0;-1.799,-.116,0;-1.616,-.799,0;.433,1.4821,0;-.433,1.9821,0;2.5311,-3.616,0;1.8481,-3.799,0;-.75,-1.299,0;.616,-.933,0;.116,-2.6651,0;

Duplicates ChEBI17132

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17132.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17132.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17132.sdf

Formula	C₉H₁₆O₅
MW	204.22
InChIKey	UNVUFOXAXGOVFT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.6
logP	0.1096
PSA	72.83
MR	49.1088
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.04425
PM7_Total_Energy_ev	-2798.69299
PM7_Electronic_Energy_ev	-16111.22498
PM7_Dipole_Debye	4.62624
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.62
PM7_LUMO_Energy_ev	0.395
PM7_COSMO_Area_square_ang	248.23
PM7_COSMO_Volue_cubic_ang	254.23
PM7_Electron_Affinity_ev	-0.395
PM7_Ionization_Energy_ev	10.62
PM7_Energy_Gap_ev	11.015
PM7_Global_Hardness_ev	5.5075
PM7_Global_Softness_ev	0.18157058556513844
PM7_Chemical_Potential_ev	-5.1125
PM7_Electronigativity_ev	5.1125
PM7_Back_Donation_Energy_ev	-1.376875
PM7_Electrophilicity_ev	2.3729147753064
OPENEYE_Name	diethyl (2~{R},3~{R})-2-hydroxy-3-methyl-butanedioate
SMILES	C(=O)(C(C)C(C(=O)OCC)O)OCC
Canonical_SMILES	CCOC(=O)[C@@H]([C@H](C(=O)OCC)C)O
InChI	1/C9H16O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6-7,10H,4-5H2,1-3H3
InChI_3D	1S/C9H16O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6-7,10H,4-5H2,1-3H3/t6-,7-/m1/s1
AuxInfo	1/0/N:3,4,5,6,7,8,9,1,2,12,10,11,13,14/rA:30cCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s1s5;s2s8;d1;d2;s9;s1s6;s2s7;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s9;s12;/rC:;1.2321,-1.866,0;.5,2.5981,0;2.5981,-2.5,0;-1.366,-.366,0;0,1.7321,0;2.0981,-3.366,0;-.5,-.866,0;.366,-1.366,0;1,0,0;2.0981,-1.366,0;-.134,-2.2321,0;-.5,.866,0;1.2321,-2.866,0;.067,2.8481,0;.933,2.3481,0;.75,3.0311,0;3.0311,-2.75,0;2.1651,-2.25,0;2.8481,-2.067,0;-1.116,.067,0;-1.799,-.116,0;-1.616,-.799,0;.433,1.4821,0;-.433,1.9821,0;2.5311,-3.616,0;1.8481,-3.799,0;-.75,-1.299,0;.616,-.933,0;.116,-2.6651,0;
Duplicates	ChEBI17132
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17132.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17132.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17132.sdf