CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193349_t1 (106699)

Formula C₁₁H₁₂O₄

MW 208.21

InChIKey JOLGGBUYAAPPCZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.55

logP 1.1014

PSA 63.6

MR 54.744

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.85989

PM7_Total_Energy_ev -2693.24784

PM7_Electronic_Energy_ev -14796.21443

PM7_Dipole_Debye 2.6203

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.814

PM7_LUMO_Energy_ev -1.083

PM7_COSMO_Area_square_ang 241.29

PM7_COSMO_Volue_cubic_ang 249.25

PM7_Electron_Affinity_ev 1.083

PM7_Ionization_Energy_ev 8.814

PM7_Energy_Gap_ev 7.731

PM7_Global_Hardness_ev 3.8655

PM7_Global_Softness_ev 0.2586987453110852

PM7_Chemical_Potential_ev -4.9485

PM7_Electronigativity_ev 4.9485

PM7_Back_Donation_Energy_ev -0.966375

PM7_Electrophilicity_ev 3.1674624563445866

OPENEYE_Name 4-(4-hydroxy-3-methoxy-phenyl)-2-oxo-butanal

SMILES c1cc(c(cc1CCC(=O)C=O)OC)O

Canonical_SMILES O=CC(=O)CCc1ccc(c(c1)OC)O

InChI 1/C11H12O4/c1-15-11-6-8(3-5-10(11)14)2-4-9(13)7-12/h3,5-7,14H,2,4H2,1H3

InChI_3D 1S/C11H12O4/c1-15-11-6-8(3-5-10(11)14)2-4-9(13)7-12/h3,5-7,14H,2,4H2,1H3

AuxInfo 1/0/N:10,7,1,8,2,3,11,4,9,5,6,14,12,13,15/rA:27nCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s7;s8;;s9;d9;s5;d11;s6s10;s1;s2;s3;s7;s7;s8;s8;s10;s10;s10;s11;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;.866,3.5104,0;4.3301,-.5075,0;3.4619,-2.0063,0;-1.735,2.0001,0;4.3316,.4925,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;2.3475,-.9377,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;4.7628,-.7582,0;-2.1673,1.7489,0;

Duplicates ChEBI193349_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193349_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193349_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193349_t1.sdf

Formula	C₁₁H₁₂O₄
MW	208.21
InChIKey	JOLGGBUYAAPPCZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.55
logP	1.1014
PSA	63.6
MR	54.744
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.85989
PM7_Total_Energy_ev	-2693.24784
PM7_Electronic_Energy_ev	-14796.21443
PM7_Dipole_Debye	2.6203
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.814
PM7_LUMO_Energy_ev	-1.083
PM7_COSMO_Area_square_ang	241.29
PM7_COSMO_Volue_cubic_ang	249.25
PM7_Electron_Affinity_ev	1.083
PM7_Ionization_Energy_ev	8.814
PM7_Energy_Gap_ev	7.731
PM7_Global_Hardness_ev	3.8655
PM7_Global_Softness_ev	0.2586987453110852
PM7_Chemical_Potential_ev	-4.9485
PM7_Electronigativity_ev	4.9485
PM7_Back_Donation_Energy_ev	-0.966375
PM7_Electrophilicity_ev	3.1674624563445866
OPENEYE_Name	4-(4-hydroxy-3-methoxy-phenyl)-2-oxo-butanal
SMILES	c1cc(c(cc1CCC(=O)C=O)OC)O
Canonical_SMILES	O=CC(=O)CCc1ccc(c(c1)OC)O
InChI	1/C11H12O4/c1-15-11-6-8(3-5-10(11)14)2-4-9(13)7-12/h3,5-7,14H,2,4H2,1H3
InChI_3D	1S/C11H12O4/c1-15-11-6-8(3-5-10(11)14)2-4-9(13)7-12/h3,5-7,14H,2,4H2,1H3
AuxInfo	1/0/N:10,7,1,8,2,3,11,4,9,5,6,14,12,13,15/rA:27nCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s7;s8;;s9;d9;s5;d11;s6s10;s1;s2;s3;s7;s7;s8;s8;s10;s10;s10;s11;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;.866,3.5104,0;4.3301,-.5075,0;3.4619,-2.0063,0;-1.735,2.0001,0;4.3316,.4925,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;2.3475,-.9377,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;4.7628,-.7582,0;-2.1673,1.7489,0;
Duplicates	ChEBI193349_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193349_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193349_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193349_t1.sdf