CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182319_s0 (97493)

Formula C₇H₁₀O₇

MW 206.15

InChIKey YUTUUOJFXIMELV-CLBBIOQLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.11

logP -1.1601

PSA 121.13

MR 41.7914

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -311.95568

PM7_Total_Energy_ev -3062.94285

PM7_Electronic_Energy_ev -16299.22616

PM7_Dipole_Debye 1.955

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.018

PM7_LUMO_Energy_ev 0.108

PM7_COSMO_Area_square_ang 212.16

PM7_COSMO_Volue_cubic_ang 224.95

PM7_Electron_Affinity_ev -0.108

PM7_Ionization_Energy_ev 11.018

PM7_Energy_Gap_ev 11.126

PM7_Global_Hardness_ev 5.563

PM7_Global_Softness_ev 0.17975912277548087

PM7_Chemical_Potential_ev -5.455

PM7_Electronigativity_ev 5.455

PM7_Back_Donation_Energy_ev -1.39075

PM7_Electrophilicity_ev 2.674548355204027

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

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

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

InChI 1/C7H10O7/c1-14-5(10)3-7(13,6(11)12)2-4(8)9/h13H,2-3H2,1H3,(H,8,9)(H,11,12)/f/h8,11H

InChI_3D 1S/C7H10O7/c1-14-5(10)3-7(13,6(11)12)2-4(8)9/h13H,2-3H2,1H3,(H,8,9)(H,11,12)/t7-/m1/s1

AuxInfo 1/1/N:4,5,6,1,2,3,7,8,11,9,10,12,13,14/E:(8,9)(11,12)/F:4,5,6,1,2,3,7,11,8,9,12,10,13,14/rA:24cCCCCCCCOOOOOOOHHHHHHHHHH/rB:;;;s1;s2;s3s5s6;d1;d2;d3;s1;s3;s7;s2s4;s4;s4;s4;s5;s5;s6;s6;s11;s12;s13;/rC:;-2,-3.4641,0;-.134,-2.2321,0;-3.5,-4.3301,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-1.5,-4.3301,0;.7321,-1.7321,0;-.5,.866,0;-.134,-3.2321,0;-1.866,-1.2321,0;-3,-3.4641,0;-3.933,-4.0801,0;-3.067,-4.5801,0;-3.75,-4.7631,0;-.933,-.616,0;-.067,-1.116,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-.25,1.299,0;.299,-3.4821,0;-1.866,-.7321,0;

Duplicates ChEBI182319_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182319_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182319_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182319_s0.sdf

Formula	C₇H₁₀O₇
MW	206.15
InChIKey	YUTUUOJFXIMELV-CLBBIOQLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.11
logP	-1.1601
PSA	121.13
MR	41.7914
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-311.95568
PM7_Total_Energy_ev	-3062.94285
PM7_Electronic_Energy_ev	-16299.22616
PM7_Dipole_Debye	1.955
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.018
PM7_LUMO_Energy_ev	0.108
PM7_COSMO_Area_square_ang	212.16
PM7_COSMO_Volue_cubic_ang	224.95
PM7_Electron_Affinity_ev	-0.108
PM7_Ionization_Energy_ev	11.018
PM7_Energy_Gap_ev	11.126
PM7_Global_Hardness_ev	5.563
PM7_Global_Softness_ev	0.17975912277548087
PM7_Chemical_Potential_ev	-5.455
PM7_Electronigativity_ev	5.455
PM7_Back_Donation_Energy_ev	-1.39075
PM7_Electrophilicity_ev	2.674548355204027
OPENEYE_Name	(2~{R})-2-hydroxy-2-(2-methoxy-2-oxo-ethyl)butanedioic acid
SMILES	C(=O)(CC(C(=O)O)(CC(=O)OC)O)O
Canonical_SMILES	COC(=O)C[C@@](C(=O)O)(CC(=O)O)O
InChI	1/C7H10O7/c1-14-5(10)3-7(13,6(11)12)2-4(8)9/h13H,2-3H2,1H3,(H,8,9)(H,11,12)/f/h8,11H
InChI_3D	1S/C7H10O7/c1-14-5(10)3-7(13,6(11)12)2-4(8)9/h13H,2-3H2,1H3,(H,8,9)(H,11,12)/t7-/m1/s1
AuxInfo	1/1/N:4,5,6,1,2,3,7,8,11,9,10,12,13,14/E:(8,9)(11,12)/F:4,5,6,1,2,3,7,11,8,9,12,10,13,14/rA:24cCCCCCCCOOOOOOOHHHHHHHHHH/rB:;;;s1;s2;s3s5s6;d1;d2;d3;s1;s3;s7;s2s4;s4;s4;s4;s5;s5;s6;s6;s11;s12;s13;/rC:;-2,-3.4641,0;-.134,-2.2321,0;-3.5,-4.3301,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-1.5,-4.3301,0;.7321,-1.7321,0;-.5,.866,0;-.134,-3.2321,0;-1.866,-1.2321,0;-3,-3.4641,0;-3.933,-4.0801,0;-3.067,-4.5801,0;-3.75,-4.7631,0;-.933,-.616,0;-.067,-1.116,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-.25,1.299,0;.299,-3.4821,0;-1.866,-.7321,0;
Duplicates	ChEBI182319_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182319_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182319_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182319_s0.sdf