CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178166_s0 (94311)

Formula C₁₂H₁₂O₉

MW 300.22

InChIKey FYDIRKLRXHXXHY-OENXLSQZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.91

logP -0.1842

PSA 151.34

MR 63.9319

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -338.38641

PM7_Total_Energy_ev -4293.11287

PM7_Electronic_Energy_ev -27845.73267

PM7_Dipole_Debye 6.58823

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.06

PM7_LUMO_Energy_ev -1.125

PM7_COSMO_Area_square_ang 286.61

PM7_COSMO_Volue_cubic_ang 331.05

PM7_Electron_Affinity_ev 1.125

PM7_Ionization_Energy_ev 10.06

PM7_Energy_Gap_ev 8.935

PM7_Global_Hardness_ev 4.4675

PM7_Global_Softness_ev 0.2238388360380526

PM7_Chemical_Potential_ev -5.5925

PM7_Electronigativity_ev 5.5925

PM7_Back_Donation_Energy_ev -1.116875

PM7_Electrophilicity_ev 3.5003980134303303

OPENEYE_Name (2~{R})-2-[2-[(5-formyl-2-furyl)methoxy]-2-oxo-ethyl]-2-hydroxy-butanedioic acid

SMILES c1cc(oc1C=O)COC(=O)CC(C(=O)O)(CC(=O)O)O

Canonical_SMILES O=Cc1ccc(o1)COC(=O)C[C@@](C(=O)O)(CC(=O)O)O

InChI 1/C12H12O9/c13-5-7-1-2-8(21-7)6-20-10(16)4-12(19,11(17)18)3-9(14)15/h1-2,5,19H,3-4,6H2,(H,14,15)(H,17,18)/f/h14,17H

InChI_3D 1S/C12H12O9/c13-5-7-1-2-8(21-7)6-20-10(16)4-12(19,11(17)18)3-9(14)15/h1-2,5,19H,3-4,6H2,(H,14,15)(H,17,18)/t12-/m1/s1

AuxInfo 1/1/N:1,2,10,11,5,9,3,4,6,7,8,12,13,14,18,15,16,19,20,21,17/E:(14,15)(17,18)/F:1,2,10,11,5,9,3,4,6,7,8,12,13,18,14,15,19,16,20,21,17/rA:33cCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHH/rB:s1;d1;d2;s3;;;;s4;s6;s7;s8s10s11;d5;d6;d7;d8;s3s4;s6;s8;s12;s7s9;s1;s2;s5;s9;s9;s10;s10;s11;s11;s18;s19;s20;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;7.2315,3.7758,0;3.4256,2.545,0;5.0209,4.1119,0;2.2648,1.2595,0;6.28,3.4681,0;4.377,2.8527,0;5.3285,3.1604,0;-1.466,2.2385,0;7.9737,3.1056,0;2.6834,3.2152,0;5.691,4.8541,0;.5008,1.5426,0;7.4408,4.7536,0;4.043,4.3212,0;5.6362,2.2089,0;3.2163,1.5672,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.6291,.9257,0;2.1109,1.7352,0;2.4186,.7837,0;6.4339,2.9923,0;6.1262,3.9438,0;4.2232,3.3285,0;4.5309,2.377,0;7.9165,4.9075,0;3.8892,4.7969,0;6.1251,2.1043,0;

Duplicates ChEBI178166_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178166_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178166_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178166_s0.sdf

Formula	C₁₂H₁₂O₉
MW	300.22
InChIKey	FYDIRKLRXHXXHY-OENXLSQZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.91
logP	-0.1842
PSA	151.34
MR	63.9319
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-338.38641
PM7_Total_Energy_ev	-4293.11287
PM7_Electronic_Energy_ev	-27845.73267
PM7_Dipole_Debye	6.58823
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.06
PM7_LUMO_Energy_ev	-1.125
PM7_COSMO_Area_square_ang	286.61
PM7_COSMO_Volue_cubic_ang	331.05
PM7_Electron_Affinity_ev	1.125
PM7_Ionization_Energy_ev	10.06
PM7_Energy_Gap_ev	8.935
PM7_Global_Hardness_ev	4.4675
PM7_Global_Softness_ev	0.2238388360380526
PM7_Chemical_Potential_ev	-5.5925
PM7_Electronigativity_ev	5.5925
PM7_Back_Donation_Energy_ev	-1.116875
PM7_Electrophilicity_ev	3.5003980134303303
OPENEYE_Name	(2~{R})-2-[2-[(5-formyl-2-furyl)methoxy]-2-oxo-ethyl]-2-hydroxy-butanedioic acid
SMILES	c1cc(oc1C=O)COC(=O)CC(C(=O)O)(CC(=O)O)O
Canonical_SMILES	O=Cc1ccc(o1)COC(=O)C[C@@](C(=O)O)(CC(=O)O)O
InChI	1/C12H12O9/c13-5-7-1-2-8(21-7)6-20-10(16)4-12(19,11(17)18)3-9(14)15/h1-2,5,19H,3-4,6H2,(H,14,15)(H,17,18)/f/h14,17H
InChI_3D	1S/C12H12O9/c13-5-7-1-2-8(21-7)6-20-10(16)4-12(19,11(17)18)3-9(14)15/h1-2,5,19H,3-4,6H2,(H,14,15)(H,17,18)/t12-/m1/s1
AuxInfo	1/1/N:1,2,10,11,5,9,3,4,6,7,8,12,13,14,18,15,16,19,20,21,17/E:(14,15)(17,18)/F:1,2,10,11,5,9,3,4,6,7,8,12,13,18,14,15,19,16,20,21,17/rA:33cCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHH/rB:s1;d1;d2;s3;;;;s4;s6;s7;s8s10s11;d5;d6;d7;d8;s3s4;s6;s8;s12;s7s9;s1;s2;s5;s9;s9;s10;s10;s11;s11;s18;s19;s20;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;7.2315,3.7758,0;3.4256,2.545,0;5.0209,4.1119,0;2.2648,1.2595,0;6.28,3.4681,0;4.377,2.8527,0;5.3285,3.1604,0;-1.466,2.2385,0;7.9737,3.1056,0;2.6834,3.2152,0;5.691,4.8541,0;.5008,1.5426,0;7.4408,4.7536,0;4.043,4.3212,0;5.6362,2.2089,0;3.2163,1.5672,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.6291,.9257,0;2.1109,1.7352,0;2.4186,.7837,0;6.4339,2.9923,0;6.1262,3.9438,0;4.2232,3.3285,0;4.5309,2.377,0;7.9165,4.9075,0;3.8892,4.7969,0;6.1251,2.1043,0;
Duplicates	ChEBI178166_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178166_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178166_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178166_s0.sdf