CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190885_t1 (104769)

Formula C₁₂H₁₂O₆

MW 252.22

InChIKey IGZCBNOOQDHFSS-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 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.16

logP 0.743

PSA 71.06

MR 60.469

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.25694

PM7_Total_Energy_ev -3405.09475

PM7_Electronic_Energy_ev -21102.52183

PM7_Dipole_Debye 2.69491

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.727

PM7_LUMO_Energy_ev -0.887

PM7_COSMO_Area_square_ang 255.74

PM7_COSMO_Volue_cubic_ang 281.24

PM7_Electron_Affinity_ev 0.887

PM7_Ionization_Energy_ev 8.727

PM7_Energy_Gap_ev 7.84

PM7_Global_Hardness_ev 3.92

PM7_Global_Softness_ev 0.25510204081632654

PM7_Chemical_Potential_ev -4.807

PM7_Electronigativity_ev 4.807

PM7_Back_Donation_Energy_ev -0.98

PM7_Electrophilicity_ev 2.94735318877551

OPENEYE_Name 3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-2-oxo-propanal

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

Canonical_SMILES O=CC(=O)Cc1cc2OCOc2c(c1OC)OC

InChI 1/C12H12O6/c1-15-10-7(3-8(14)5-13)4-9-11(12(10)16-2)18-6-17-9/h4-5H,3,6H2,1-2H3

InChI_3D 1S/C12H12O6/c1-15-10-7(3-8(14)5-13)4-9-11(12(10)16-2)18-6-17-9/h4-5H,3,6H2,1-2H3

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;;s7s8;;;;d8;s3s10;s4s10;d9;s5s11;s6s12;s1;s7;s7;s8;s10;s10;s11;s11;s11;s12;s12;s12;/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;-1.735,.995,0;3.2858,-.5036,0;-.8639,-2.507,0;1.7328,-3.7542,0;-.8733,2.4975,0;2.6938,.311,0;2.6938,-1.3184,0;-2.5995,.4924,0;-.8653,-1.507,0;.867,-3.2537,0;.868,1.0079,0;-1.1162,.0637,0;-.6187,.9312,0;-2.1716,2.2437,0;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;

Duplicates ChEBI190885_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190885_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190885_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190885_t1.sdf

Formula	C₁₂H₁₂O₆
MW	252.22
InChIKey	IGZCBNOOQDHFSS-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	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.16
logP	0.743
PSA	71.06
MR	60.469
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.25694
PM7_Total_Energy_ev	-3405.09475
PM7_Electronic_Energy_ev	-21102.52183
PM7_Dipole_Debye	2.69491
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.727
PM7_LUMO_Energy_ev	-0.887
PM7_COSMO_Area_square_ang	255.74
PM7_COSMO_Volue_cubic_ang	281.24
PM7_Electron_Affinity_ev	0.887
PM7_Ionization_Energy_ev	8.727
PM7_Energy_Gap_ev	7.84
PM7_Global_Hardness_ev	3.92
PM7_Global_Softness_ev	0.25510204081632654
PM7_Chemical_Potential_ev	-4.807
PM7_Electronigativity_ev	4.807
PM7_Back_Donation_Energy_ev	-0.98
PM7_Electrophilicity_ev	2.94735318877551
OPENEYE_Name	3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-2-oxo-propanal
SMILES	c1c(c(c(c2c1OCO2)OC)OC)CC(=O)C=O
Canonical_SMILES	O=CC(=O)Cc1cc2OCOc2c(c1OC)OC
InChI	1/C12H12O6/c1-15-10-7(3-8(14)5-13)4-9-11(12(10)16-2)18-6-17-9/h4-5H,3,6H2,1-2H3
InChI_3D	1S/C12H12O6/c1-15-10-7(3-8(14)5-13)4-9-11(12(10)16-2)18-6-17-9/h4-5H,3,6H2,1-2H3
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;;s7s8;;;;d8;s3s10;s4s10;d9;s5s11;s6s12;s1;s7;s7;s8;s10;s10;s11;s11;s11;s12;s12;s12;/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;-1.735,.995,0;3.2858,-.5036,0;-.8639,-2.507,0;1.7328,-3.7542,0;-.8733,2.4975,0;2.6938,.311,0;2.6938,-1.3184,0;-2.5995,.4924,0;-.8653,-1.507,0;.867,-3.2537,0;.868,1.0079,0;-1.1162,.0637,0;-.6187,.9312,0;-2.1716,2.2437,0;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;
Duplicates	ChEBI190885_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190885_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190885_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190885_t1.sdf