CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190885_t0 (104768)

Formula C₁₂H₁₂O₆

MW 252.22

InChIKey WNEVRSASHITBJQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.41

logP 1.5303

PSA 74.22

MR 62.1588

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.35284

PM7_Total_Energy_ev -3404.91097

PM7_Electronic_Energy_ev -20835.36906

PM7_Dipole_Debye 2.7056

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.736

PM7_LUMO_Energy_ev -0.978

PM7_COSMO_Area_square_ang 259.64

PM7_COSMO_Volue_cubic_ang 278.79

PM7_Electron_Affinity_ev 0.978

PM7_Ionization_Energy_ev 8.736

PM7_Energy_Gap_ev 7.758

PM7_Global_Hardness_ev 3.879

PM7_Global_Softness_ev 0.25779840164990975

PM7_Chemical_Potential_ev -4.857

PM7_Electronigativity_ev 4.857

PM7_Back_Donation_Energy_ev -0.96975

PM7_Electrophilicity_ev 3.0407900232018563

OPENEYE_Name (~{Z})-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-2-hydroxy-prop-2-enal

SMILES c1c(c(c(c2c1OCO2)OC)OC)C=C(C=O)O

Canonical_SMILES O=C/C(=C/c1cc2OCOc2c(c1OC)OC)/O

InChI 1/C12H12O6/c1-15-10-7(3-8(14)5-13)4-9-11(12(10)16-2)18-6-17-9/h3-5,14H,6H2,1-2H3

InChI_3D 1S/C12H12O6/c1-15-10-7(3-8(14)5-13)4-9-11(12(10)16-2)18-6-17-9/h3-5,14H,6H2,1-2H3/b8-3-

AuxInfo 1/0/N:11,12,7,1,8,10,2,9,3,5,4,6,13,16,17,18,14,15/rA:30nCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s2;;w7s8;;;;d8;s3s10;s4s10;s9;s5s11;s6s12;s1;s7;s8;s10;s10;s11;s11;s11;s12;s12;s12;s16;/rC:.868,.5079,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;.868,-1.5037,0;-.8675,.4975,0;-1.7379,1.995,0;-.8704,1.4975,0;3.2858,-.5036,0;-.8639,-2.507,0;1.7328,-3.7542,0;-1.7408,2.9949,0;2.6938,.311,0;2.6938,-1.3184,0;-.0058,2,0;-.8653,-1.507,0;.867,-3.2537,0;.868,1.0079,0;-1.2998,.2462,0;-2.1701,1.7437,0;3.6573,-.169,0;3.6574,-.8382,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;-.8632,-3.007,0;1.983,-3.3213,0;1.4825,-4.1871,0;2.1656,-4.0044,0;-.0073,2.5,0;

Duplicates ChEBI190885_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190885_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190885_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190885_t0.sdf

Formula	C₁₂H₁₂O₆
MW	252.22
InChIKey	WNEVRSASHITBJQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.41
logP	1.5303
PSA	74.22
MR	62.1588
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.35284
PM7_Total_Energy_ev	-3404.91097
PM7_Electronic_Energy_ev	-20835.36906
PM7_Dipole_Debye	2.7056
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.736
PM7_LUMO_Energy_ev	-0.978
PM7_COSMO_Area_square_ang	259.64
PM7_COSMO_Volue_cubic_ang	278.79
PM7_Electron_Affinity_ev	0.978
PM7_Ionization_Energy_ev	8.736
PM7_Energy_Gap_ev	7.758
PM7_Global_Hardness_ev	3.879
PM7_Global_Softness_ev	0.25779840164990975
PM7_Chemical_Potential_ev	-4.857
PM7_Electronigativity_ev	4.857
PM7_Back_Donation_Energy_ev	-0.96975
PM7_Electrophilicity_ev	3.0407900232018563
OPENEYE_Name	(~{Z})-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-2-hydroxy-prop-2-enal
SMILES	c1c(c(c(c2c1OCO2)OC)OC)C=C(C=O)O
Canonical_SMILES	O=C/C(=C/c1cc2OCOc2c(c1OC)OC)/O
InChI	1/C12H12O6/c1-15-10-7(3-8(14)5-13)4-9-11(12(10)16-2)18-6-17-9/h3-5,14H,6H2,1-2H3
InChI_3D	1S/C12H12O6/c1-15-10-7(3-8(14)5-13)4-9-11(12(10)16-2)18-6-17-9/h3-5,14H,6H2,1-2H3/b8-3-
AuxInfo	1/0/N:11,12,7,1,8,10,2,9,3,5,4,6,13,16,17,18,14,15/rA:30nCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s2;;w7s8;;;;d8;s3s10;s4s10;s9;s5s11;s6s12;s1;s7;s8;s10;s10;s11;s11;s11;s12;s12;s12;s16;/rC:.868,.5079,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;.868,-1.5037,0;-.8675,.4975,0;-1.7379,1.995,0;-.8704,1.4975,0;3.2858,-.5036,0;-.8639,-2.507,0;1.7328,-3.7542,0;-1.7408,2.9949,0;2.6938,.311,0;2.6938,-1.3184,0;-.0058,2,0;-.8653,-1.507,0;.867,-3.2537,0;.868,1.0079,0;-1.2998,.2462,0;-2.1701,1.7437,0;3.6573,-.169,0;3.6574,-.8382,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;-.8632,-3.007,0;1.983,-3.3213,0;1.4825,-4.1871,0;2.1656,-4.0044,0;-.0073,2.5,0;
Duplicates	ChEBI190885_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190885_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190885_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190885_t0.sdf