CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15583 (4991)

Formula C₆H₁₀O₅

MW 162.14

InChIKey YVYGHRNLPUMVBU-AUDIXQRPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.88

logP -0.3132

PSA 94.83

MR 35.6994

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.77818

PM7_Total_Energy_ev -2349.60448

PM7_Electronic_Energy_ev -11566.14835

PM7_Dipole_Debye 3.10671

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.049

PM7_LUMO_Energy_ev 0.422

PM7_COSMO_Area_square_ang 178.93

PM7_COSMO_Volue_cubic_ang 186.9

PM7_Electron_Affinity_ev -0.422

PM7_Ionization_Energy_ev 11.049

PM7_Energy_Gap_ev 11.471

PM7_Global_Hardness_ev 5.7355

PM7_Global_Softness_ev 0.1743527155435446

PM7_Chemical_Potential_ev -5.3135

PM7_Electronigativity_ev 5.3135

PM7_Back_Donation_Energy_ev -1.433875

PM7_Electrophilicity_ev 2.4612747144974283

OPENEYE_Name (2~{R})-2-ethyl-2-hydroxy-butanedioic acid

SMILES C(=O)(CC(C(=O)O)(CC)O)O

Canonical_SMILES CC[C@](C(=O)O)(CC(=O)O)O

InChI 1/C6H10O5/c1-2-6(11,5(9)10)3-4(7)8/h11H,2-3H2,1H3,(H,7,8)(H,9,10)/f/h7,9H

InChI_3D 1S/C6H10O5/c1-2-6(11,5(9)10)3-4(7)8/h11H,2-3H2,1H3,(H,7,8)(H,9,10)/t6-/m1/s1

AuxInfo 1/1/N:3,5,4,1,2,6,7,9,8,10,11/E:(7,8)(9,10)/F:3,5,4,1,2,6,9,7,10,8,11/rA:21cCCCCCCOOOOOHHHHHHHHHH/rB:;;s1;s3;s2s4s5;d1;d2;s1;s2;s6;s3;s3;s3;s4;s4;s5;s5;s9;s10;s11;/rC:;-1.866,-1.2321,0;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-1.866,-.2321,0;-.5,.866,0;-2.7321,-1.7321,0;-.134,-2.2321,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.25,1.299,0;-3.1651,-1.4821,0;.299,-1.9821,0;

Duplicates ChEBI15583;ChEBI89897_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15583.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15583.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15583.sdf

Formula	C₆H₁₀O₅
MW	162.14
InChIKey	YVYGHRNLPUMVBU-AUDIXQRPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.88
logP	-0.3132
PSA	94.83
MR	35.6994
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.77818
PM7_Total_Energy_ev	-2349.60448
PM7_Electronic_Energy_ev	-11566.14835
PM7_Dipole_Debye	3.10671
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.049
PM7_LUMO_Energy_ev	0.422
PM7_COSMO_Area_square_ang	178.93
PM7_COSMO_Volue_cubic_ang	186.9
PM7_Electron_Affinity_ev	-0.422
PM7_Ionization_Energy_ev	11.049
PM7_Energy_Gap_ev	11.471
PM7_Global_Hardness_ev	5.7355
PM7_Global_Softness_ev	0.1743527155435446
PM7_Chemical_Potential_ev	-5.3135
PM7_Electronigativity_ev	5.3135
PM7_Back_Donation_Energy_ev	-1.433875
PM7_Electrophilicity_ev	2.4612747144974283
OPENEYE_Name	(2~{R})-2-ethyl-2-hydroxy-butanedioic acid
SMILES	C(=O)(CC(C(=O)O)(CC)O)O
Canonical_SMILES	CC[C@](C(=O)O)(CC(=O)O)O
InChI	1/C6H10O5/c1-2-6(11,5(9)10)3-4(7)8/h11H,2-3H2,1H3,(H,7,8)(H,9,10)/f/h7,9H
InChI_3D	1S/C6H10O5/c1-2-6(11,5(9)10)3-4(7)8/h11H,2-3H2,1H3,(H,7,8)(H,9,10)/t6-/m1/s1
AuxInfo	1/1/N:3,5,4,1,2,6,7,9,8,10,11/E:(7,8)(9,10)/F:3,5,4,1,2,6,9,7,10,8,11/rA:21cCCCCCCOOOOOHHHHHHHHHH/rB:;;s1;s3;s2s4s5;d1;d2;s1;s2;s6;s3;s3;s3;s4;s4;s5;s5;s9;s10;s11;/rC:;-1.866,-1.2321,0;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-1.866,-.2321,0;-.5,.866,0;-2.7321,-1.7321,0;-.134,-2.2321,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.25,1.299,0;-3.1651,-1.4821,0;.299,-1.9821,0;
Duplicates	ChEBI15583;ChEBI89897_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15583.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15583.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15583.sdf