CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10070 (4627)

Formula C₁₀H₁₂O₄

MW 196.2

InChIKey FBUBVLUPUDBFME-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 0.99

logP 1.612

PSA 55.76

MR 51.6435

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.22078

PM7_Total_Energy_ev -2571.05127

PM7_Electronic_Energy_ev -14475.1045

PM7_Dipole_Debye 5.67332

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.496

PM7_LUMO_Energy_ev -0.525

PM7_COSMO_Area_square_ang 219.91

PM7_COSMO_Volue_cubic_ang 230.69

PM7_Electron_Affinity_ev 0.525

PM7_Ionization_Energy_ev 9.496

PM7_Energy_Gap_ev 8.971

PM7_Global_Hardness_ev 4.4855

PM7_Global_Softness_ev 0.22294058633374206

PM7_Chemical_Potential_ev -5.0105

PM7_Electronigativity_ev 5.0105

PM7_Back_Donation_Energy_ev -1.121375

PM7_Electrophilicity_ev 2.798473999554119

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

SMILES c1c(cc(c(c1O)C(=O)C)OC)OC

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

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

InChI_3D 1S/C10H12O4/c1-6(11)10-8(12)4-7(13-2)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/rA:26nCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s3;s7;;;d7;s5;s4s9;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;2.1662,.2456,0;

Duplicates ChEBI10070

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10070.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10070.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10070.sdf

Formula	C₁₀H₁₂O₄
MW	196.2
InChIKey	FBUBVLUPUDBFME-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	0.99
logP	1.612
PSA	55.76
MR	51.6435
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.22078
PM7_Total_Energy_ev	-2571.05127
PM7_Electronic_Energy_ev	-14475.1045
PM7_Dipole_Debye	5.67332
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.496
PM7_LUMO_Energy_ev	-0.525
PM7_COSMO_Area_square_ang	219.91
PM7_COSMO_Volue_cubic_ang	230.69
PM7_Electron_Affinity_ev	0.525
PM7_Ionization_Energy_ev	9.496
PM7_Energy_Gap_ev	8.971
PM7_Global_Hardness_ev	4.4855
PM7_Global_Softness_ev	0.22294058633374206
PM7_Chemical_Potential_ev	-5.0105
PM7_Electronigativity_ev	5.0105
PM7_Back_Donation_Energy_ev	-1.121375
PM7_Electrophilicity_ev	2.798473999554119
OPENEYE_Name	1-(2-hydroxy-4,6-dimethoxy-phenyl)ethanone
SMILES	c1c(cc(c(c1O)C(=O)C)OC)OC
Canonical_SMILES	COc1cc(OC)cc(c1C(=O)C)O
InChI	1/C10H12O4/c1-6(11)10-8(12)4-7(13-2)5-9(10)14-3/h4-5,12H,1-3H3
InChI_3D	1S/C10H12O4/c1-6(11)10-8(12)4-7(13-2)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/rA:26nCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s3;s7;;;d7;s5;s4s9;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;2.1662,.2456,0;
Duplicates	ChEBI10070
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10070.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10070.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10070.sdf