CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194014_s0 (107354)

Formula C₁₂H₁₄O₆

MW 254.24

InChIKey VBFUQFWTIKCETR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.08

logP 1.0549

PSA 74.22

MR 61.4308

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.62036

PM7_Total_Energy_ev -3432.57734

PM7_Electronic_Energy_ev -21768.48281

PM7_Dipole_Debye 4.62892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.953

PM7_LUMO_Energy_ev -0.51

PM7_COSMO_Area_square_ang 262.22

PM7_COSMO_Volue_cubic_ang 289.53

PM7_Electron_Affinity_ev 0.51

PM7_Ionization_Energy_ev 8.953

PM7_Energy_Gap_ev 8.443

PM7_Global_Hardness_ev 4.2215

PM7_Global_Softness_ev 0.23688262465948123

PM7_Chemical_Potential_ev -4.7315

PM7_Electronigativity_ev 4.7315

PM7_Back_Donation_Energy_ev -1.055375

PM7_Electrophilicity_ev 2.6515565853369654

OPENEYE_Name (3~{S})-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-3-hydroxy-propanal

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

Canonical_SMILES O=CC[C@@H](c1cc2OCOc2c(c1OC)OC)O

InChI 1/C12H14O6/c1-15-10-7(8(14)3-4-13)5-9-11(12(10)16-2)18-6-17-9/h4-5,8,14H,3,6H2,1-2H3

InChI_3D 1S/C12H14O6/c1-15-10-7(8(14)3-4-13)5-9-11(12(10)16-2)18-6-17-9/h4-5,8,14H,3,6H2,1-2H3/t8-/m0/s1

AuxInfo 1/0/N:9,10,11,7,1,8,2,12,3,5,4,6,13,16,17,18,14,15/rA:32cCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;;;;s7;s2s11;d7;s3s8;s4s8;s12;s5s9;s6s10;s1;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s16;/rC:.868,.5079,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;.868,-1.5037,0;-2.6024,1.4924,0;3.2858,-.5036,0;-.8639,-2.507,0;1.7328,-3.7542,0;-1.735,.995,0;-.8675,.4975,0;-2.6053,2.4924,0;2.6938,.311,0;2.6938,-1.3184,0;-1.365,-.37,0;-.8653,-1.507,0;.867,-3.2537,0;.868,1.0079,0;-3.0347,1.2412,0;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;-1.4862,1.4287,0;-1.9837,.5612,0;-.6187,.9312,0;-1.865,-.3715,0;

Duplicates ChEBI194014_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194014_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194014_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194014_s0.sdf

Formula	C₁₂H₁₄O₆
MW	254.24
InChIKey	VBFUQFWTIKCETR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.08
logP	1.0549
PSA	74.22
MR	61.4308
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.62036
PM7_Total_Energy_ev	-3432.57734
PM7_Electronic_Energy_ev	-21768.48281
PM7_Dipole_Debye	4.62892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.953
PM7_LUMO_Energy_ev	-0.51
PM7_COSMO_Area_square_ang	262.22
PM7_COSMO_Volue_cubic_ang	289.53
PM7_Electron_Affinity_ev	0.51
PM7_Ionization_Energy_ev	8.953
PM7_Energy_Gap_ev	8.443
PM7_Global_Hardness_ev	4.2215
PM7_Global_Softness_ev	0.23688262465948123
PM7_Chemical_Potential_ev	-4.7315
PM7_Electronigativity_ev	4.7315
PM7_Back_Donation_Energy_ev	-1.055375
PM7_Electrophilicity_ev	2.6515565853369654
OPENEYE_Name	(3~{S})-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-3-hydroxy-propanal
SMILES	c1c(c(c(c2c1OCO2)OC)OC)C(CC=O)O
Canonical_SMILES	O=CC[C@@H](c1cc2OCOc2c(c1OC)OC)O
InChI	1/C12H14O6/c1-15-10-7(8(14)3-4-13)5-9-11(12(10)16-2)18-6-17-9/h4-5,8,14H,3,6H2,1-2H3
InChI_3D	1S/C12H14O6/c1-15-10-7(8(14)3-4-13)5-9-11(12(10)16-2)18-6-17-9/h4-5,8,14H,3,6H2,1-2H3/t8-/m0/s1
AuxInfo	1/0/N:9,10,11,7,1,8,2,12,3,5,4,6,13,16,17,18,14,15/rA:32cCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;;;;s7;s2s11;d7;s3s8;s4s8;s12;s5s9;s6s10;s1;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s16;/rC:.868,.5079,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;.868,-1.5037,0;-2.6024,1.4924,0;3.2858,-.5036,0;-.8639,-2.507,0;1.7328,-3.7542,0;-1.735,.995,0;-.8675,.4975,0;-2.6053,2.4924,0;2.6938,.311,0;2.6938,-1.3184,0;-1.365,-.37,0;-.8653,-1.507,0;.867,-3.2537,0;.868,1.0079,0;-3.0347,1.2412,0;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;-1.4862,1.4287,0;-1.9837,.5612,0;-.6187,.9312,0;-1.865,-.3715,0;
Duplicates	ChEBI194014_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194014_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194014_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194014_s0.sdf