CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27769 (7811)

Formula C₁₀H₁₂O₄

MW 196.2

InChIKey AZRTXUQINTVMDW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.65

logP 1.612

PSA 55.76

MR 51.6435

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.05197

PM7_Total_Energy_ev -2570.88946

PM7_Electronic_Energy_ev -14541.31455

PM7_Dipole_Debye 2.9853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.424

PM7_LUMO_Energy_ev -0.19

PM7_COSMO_Area_square_ang 221.48

PM7_COSMO_Volue_cubic_ang 230.91

PM7_Electron_Affinity_ev 0.19

PM7_Ionization_Energy_ev 9.424

PM7_Energy_Gap_ev 9.234

PM7_Global_Hardness_ev 4.617

PM7_Global_Softness_ev 0.21659085986571366

PM7_Chemical_Potential_ev -4.807

PM7_Electronigativity_ev 4.807

PM7_Back_Donation_Energy_ev -1.15425

PM7_Electrophilicity_ev 2.502409465020576

OPENEYE_Name 1-(4-hydroxy-2,6-dimethoxy-phenyl)ethanone

SMILES c1c(cc(c(c1OC)C(=O)C)OC)O

Canonical_SMILES COc1cc(O)cc(c1C(=O)C)OC

InChI 1/C10H12O4/c1-6(11)10-8(13-2)4-7(12)5-9(10)14-3/h4-5,12H,1-3H3

InChI_3D 1S/C10H12O4/c1-6(11)10-8(13-2)4-7(12)5-9(10)14-3/h4-5,12H,1-3H3

AuxInfo 1/0/N:8,9,10,1,2,7,4,5,6,3,11,12,13,14/E:(2,3)(4,5)(8,9)(13,14)/rA:26nCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s3;s7;;;d7;s4;s5s9;s6s10;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;1.7379,3.0001,0;1.7313,-1.0038,0;-.866,3.5104,0;2.5995,1.4976,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-1.7321,-.5038,0;

Duplicates ChEBI27769

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27769.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27769.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27769.sdf

Formula	C₁₀H₁₂O₄
MW	196.2
InChIKey	AZRTXUQINTVMDW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.65
logP	1.612
PSA	55.76
MR	51.6435
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.05197
PM7_Total_Energy_ev	-2570.88946
PM7_Electronic_Energy_ev	-14541.31455
PM7_Dipole_Debye	2.9853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.424
PM7_LUMO_Energy_ev	-0.19
PM7_COSMO_Area_square_ang	221.48
PM7_COSMO_Volue_cubic_ang	230.91
PM7_Electron_Affinity_ev	0.19
PM7_Ionization_Energy_ev	9.424
PM7_Energy_Gap_ev	9.234
PM7_Global_Hardness_ev	4.617
PM7_Global_Softness_ev	0.21659085986571366
PM7_Chemical_Potential_ev	-4.807
PM7_Electronigativity_ev	4.807
PM7_Back_Donation_Energy_ev	-1.15425
PM7_Electrophilicity_ev	2.502409465020576
OPENEYE_Name	1-(4-hydroxy-2,6-dimethoxy-phenyl)ethanone
SMILES	c1c(cc(c(c1OC)C(=O)C)OC)O
Canonical_SMILES	COc1cc(O)cc(c1C(=O)C)OC
InChI	1/C10H12O4/c1-6(11)10-8(13-2)4-7(12)5-9(10)14-3/h4-5,12H,1-3H3
InChI_3D	1S/C10H12O4/c1-6(11)10-8(13-2)4-7(12)5-9(10)14-3/h4-5,12H,1-3H3
AuxInfo	1/0/N:8,9,10,1,2,7,4,5,6,3,11,12,13,14/E:(2,3)(4,5)(8,9)(13,14)/rA:26nCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s3;s7;;;d7;s4;s5s9;s6s10;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;1.7379,3.0001,0;1.7313,-1.0038,0;-.866,3.5104,0;2.5995,1.4976,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-1.7321,-.5038,0;
Duplicates	ChEBI27769
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27769.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27769.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27769.sdf