CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192789 (106324)

Formula C₁₁H₁₀O₇

MW 254.2

InChIKey TUODPMGCCJSJRH-CPBFVAPJNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.41

logP -0.8041

PSA 135.29

MR 58.5642

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -289.71358

PM7_Total_Energy_ev -3554.19335

PM7_Electronic_Energy_ev -21227.2012

PM7_Dipole_Debye 18.70528

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.798

PM7_LUMO_Energy_ev 5.335

PM7_COSMO_Area_square_ang 245.34

PM7_COSMO_Volue_cubic_ang 276.48

PM7_Electron_Affinity_ev -5.335

PM7_Ionization_Energy_ev 1.798

PM7_Energy_Gap_ev 7.133

PM7_Global_Hardness_ev 3.5665

PM7_Global_Softness_ev 0.28038693396887704

PM7_Chemical_Potential_ev 1.7685

PM7_Electronigativity_ev -1.7685

PM7_Back_Donation_Energy_ev -0.891625

PM7_Electrophilicity_ev 0.4384680008411608

OPENEYE_Name (2~{R},3~{S})-2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanedioate

SMILES c1cc(ccc1CC(C(=O)[O-])(C(C(=O)[O-])O)O)O

Canonical_SMILES OC(=O)[C@H]([C@@](C(=O)O)(Cc1ccc(cc1)O)O)O

InChI 1/C11H12O7/c12-7-3-1-6(2-4-7)5-11(18,10(16)17)8(13)9(14)15/h1-4,8,12-13,18H,5H2,(H,14,15)(H,16,17)/p-2/fC11H10O7/q-2

InChI_3D 1S/C11H12O7/c12-7-3-1-6(2-4-7)5-11(18,10(16)17)8(13)9(14)15/h1-4,8,12-13,18H,5H2,(H,14,15)(H,16,17)/t8-,11-/m1/s1

AuxInfo 1/1/N:1,2,3,4,9,5,6,10,7,8,11,16,17,12,14,13,15,18/E:(1,2)(3,4)(14,15)(16,17)/F:m/E:m/rA:28cCCCCCCCCCCCO-O-OOOOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s7;s8s9s10;s7;s8;d7;d8;s6;s10;s11;s1;s2;s3;s4;s9;s9;s10;s16;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-4,0;-1,-2,0;0,-1,0;0,-3,0;0,-2,0;-.866,-4.5,0;-1.5,-2.866,0;.866,-4.5,0;-1.5,-1.134,0;0,3.0104,0;1,-3,0;1,-2,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-.5,-3,0;-.433,3.2604,0;1.25,-3.433,0;1.25,-1.567,0;

Duplicates ChEBI192789

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192789.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192789.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192789.sdf

Formula	C₁₁H₁₀O₇
MW	254.2
InChIKey	TUODPMGCCJSJRH-CPBFVAPJNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.41
logP	-0.8041
PSA	135.29
MR	58.5642
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-289.71358
PM7_Total_Energy_ev	-3554.19335
PM7_Electronic_Energy_ev	-21227.2012
PM7_Dipole_Debye	18.70528
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.798
PM7_LUMO_Energy_ev	5.335
PM7_COSMO_Area_square_ang	245.34
PM7_COSMO_Volue_cubic_ang	276.48
PM7_Electron_Affinity_ev	-5.335
PM7_Ionization_Energy_ev	1.798
PM7_Energy_Gap_ev	7.133
PM7_Global_Hardness_ev	3.5665
PM7_Global_Softness_ev	0.28038693396887704
PM7_Chemical_Potential_ev	1.7685
PM7_Electronigativity_ev	-1.7685
PM7_Back_Donation_Energy_ev	-0.891625
PM7_Electrophilicity_ev	0.4384680008411608
OPENEYE_Name	(2~{R},3~{S})-2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanedioate
SMILES	c1cc(ccc1CC(C(=O)[O-])(C(C(=O)[O-])O)O)O
Canonical_SMILES	OC(=O)[C@H]([C@@](C(=O)O)(Cc1ccc(cc1)O)O)O
InChI	1/C11H12O7/c12-7-3-1-6(2-4-7)5-11(18,10(16)17)8(13)9(14)15/h1-4,8,12-13,18H,5H2,(H,14,15)(H,16,17)/p-2/fC11H10O7/q-2
InChI_3D	1S/C11H12O7/c12-7-3-1-6(2-4-7)5-11(18,10(16)17)8(13)9(14)15/h1-4,8,12-13,18H,5H2,(H,14,15)(H,16,17)/t8-,11-/m1/s1
AuxInfo	1/1/N:1,2,3,4,9,5,6,10,7,8,11,16,17,12,14,13,15,18/E:(1,2)(3,4)(14,15)(16,17)/F:m/E:m/rA:28cCCCCCCCCCCCO-O-OOOOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s7;s8s9s10;s7;s8;d7;d8;s6;s10;s11;s1;s2;s3;s4;s9;s9;s10;s16;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-4,0;-1,-2,0;0,-1,0;0,-3,0;0,-2,0;-.866,-4.5,0;-1.5,-2.866,0;.866,-4.5,0;-1.5,-1.134,0;0,3.0104,0;1,-3,0;1,-2,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-.5,-3,0;-.433,3.2604,0;1.25,-3.433,0;1.25,-1.567,0;
Duplicates	ChEBI192789
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192789.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192789.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192789.sdf