CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189133 (103380)

Formula C₈H₈O₇

MW 216.15

InChIKey RJLISWCWSXGEMK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.57

logP 0.264

PSA 106.2

MR 45.313

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -229.77454

PM7_Total_Energy_ev -3155.85297

PM7_Electronic_Energy_ev -16562.43695

PM7_Dipole_Debye 0.26535

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.05

PM7_LUMO_Energy_ev -1.347

PM7_COSMO_Area_square_ang 226.33

PM7_COSMO_Volue_cubic_ang 223.95

PM7_Electron_Affinity_ev 1.347

PM7_Ionization_Energy_ev 10.05

PM7_Energy_Gap_ev 8.703

PM7_Global_Hardness_ev 4.3515

PM7_Global_Softness_ev 0.2298058140870964

PM7_Chemical_Potential_ev -5.6985

PM7_Electronigativity_ev 5.6985

PM7_Back_Donation_Energy_ev -1.087875

PM7_Electrophilicity_ev 3.7312308686659774

OPENEYE_Name dimethyl 3,4-dihydroxyfuran-2,5-dicarboxylate

SMILES c1(c(c(oc1C(=O)OC)C(=O)OC)O)O

Canonical_SMILES COC(=O)c1oc(c(c1O)O)C(=O)OC

InChI 1/C8H8O7/c1-13-7(11)5-3(9)4(10)6(15-5)8(12)14-2/h9-10H,1-2H3

InChI_3D 1S/C8H8O7/c1-13-7(11)5-3(9)4(10)6(15-5)8(12)14-2/h9-10H,1-2H3

AuxInfo 1/0/N:7,8,1,2,3,4,5,6,12,13,9,10,14,15,11/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:23nCCCCCCCCOOOOOOOHHHHHHHH/rB:s1;d1;d2;s3;s4;;;d5;d6;s3s4;s1;s2;s5s7;s6s8;s7;s7;s7;s8;s8;s8;s12;s13;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;2.2648,1.2595,0;-2.9517,.8996,0;3.4256,2.545,0;-1.466,2.2385,0;3.007,.5893,0;.5008,1.5426,0;-.5888,-.8082,0;1.5883,-.8097,0;-2.0006,.591,0;2.4741,2.2373,0;-3.106,.424,0;-2.7974,1.3752,0;-3.4273,1.0539,0;3.2717,3.0208,0;3.5794,2.0693,0;3.9013,2.6989,0;-.3861,-1.2653,0;2.0856,-.7581,0;

Duplicates ChEBI189133

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189133.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189133.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189133.sdf

Formula	C₈H₈O₇
MW	216.15
InChIKey	RJLISWCWSXGEMK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.57
logP	0.264
PSA	106.2
MR	45.313
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-229.77454
PM7_Total_Energy_ev	-3155.85297
PM7_Electronic_Energy_ev	-16562.43695
PM7_Dipole_Debye	0.26535
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.05
PM7_LUMO_Energy_ev	-1.347
PM7_COSMO_Area_square_ang	226.33
PM7_COSMO_Volue_cubic_ang	223.95
PM7_Electron_Affinity_ev	1.347
PM7_Ionization_Energy_ev	10.05
PM7_Energy_Gap_ev	8.703
PM7_Global_Hardness_ev	4.3515
PM7_Global_Softness_ev	0.2298058140870964
PM7_Chemical_Potential_ev	-5.6985
PM7_Electronigativity_ev	5.6985
PM7_Back_Donation_Energy_ev	-1.087875
PM7_Electrophilicity_ev	3.7312308686659774
OPENEYE_Name	dimethyl 3,4-dihydroxyfuran-2,5-dicarboxylate
SMILES	c1(c(c(oc1C(=O)OC)C(=O)OC)O)O
Canonical_SMILES	COC(=O)c1oc(c(c1O)O)C(=O)OC
InChI	1/C8H8O7/c1-13-7(11)5-3(9)4(10)6(15-5)8(12)14-2/h9-10H,1-2H3
InChI_3D	1S/C8H8O7/c1-13-7(11)5-3(9)4(10)6(15-5)8(12)14-2/h9-10H,1-2H3
AuxInfo	1/0/N:7,8,1,2,3,4,5,6,12,13,9,10,14,15,11/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:23nCCCCCCCCOOOOOOOHHHHHHHH/rB:s1;d1;d2;s3;s4;;;d5;d6;s3s4;s1;s2;s5s7;s6s8;s7;s7;s7;s8;s8;s8;s12;s13;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;2.2648,1.2595,0;-2.9517,.8996,0;3.4256,2.545,0;-1.466,2.2385,0;3.007,.5893,0;.5008,1.5426,0;-.5888,-.8082,0;1.5883,-.8097,0;-2.0006,.591,0;2.4741,2.2373,0;-3.106,.424,0;-2.7974,1.3752,0;-3.4273,1.0539,0;3.2717,3.0208,0;3.5794,2.0693,0;3.9013,2.6989,0;-.3861,-1.2653,0;2.0856,-.7581,0;
Duplicates	ChEBI189133
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189133.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189133.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189133.sdf