CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2781 (823)

Formula C₉H₁₀O₃

MW 166.18

InChIKey DFYRUELUNQRZTB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.01

logP 1.6034

PSA 46.53

MR 45.1515

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.50768

PM7_Total_Energy_ev -2125.79082

PM7_Electronic_Energy_ev -10834.55233

PM7_Dipole_Debye 2.64875

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.95

PM7_LUMO_Energy_ev -0.642

PM7_COSMO_Area_square_ang 198.48

PM7_COSMO_Volue_cubic_ang 199.6

PM7_Electron_Affinity_ev 0.642

PM7_Ionization_Energy_ev 8.95

PM7_Energy_Gap_ev 8.308

PM7_Global_Hardness_ev 4.154

PM7_Global_Softness_ev 0.2407318247472316

PM7_Chemical_Potential_ev -4.796

PM7_Electronigativity_ev 4.796

PM7_Back_Donation_Energy_ev -1.0385

PM7_Electrophilicity_ev 2.768610495907559

OPENEYE_Name 1-(4-hydroxy-3-methoxy-phenyl)ethanone

SMILES c1cc(c(cc1C(=O)C)OC)O

Canonical_SMILES COc1cc(ccc1O)C(=O)C

InChI 1/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3

InChI_3D 1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3

AuxInfo 1/0/N:8,9,1,2,3,7,4,5,6,10,11,12/rA:22nCCCCCCCCCOOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s7;;d7;s5;s6s9;s1;s2;s3;s8;s8;s8;s9;s9;s9;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;.866,3.5104,0;2.5995,.495,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-2.1673,1.7489,0;

Duplicates ChEBI2781

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2781.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2781.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2781.sdf

Formula	C₉H₁₀O₃
MW	166.18
InChIKey	DFYRUELUNQRZTB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.01
logP	1.6034
PSA	46.53
MR	45.1515
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.50768
PM7_Total_Energy_ev	-2125.79082
PM7_Electronic_Energy_ev	-10834.55233
PM7_Dipole_Debye	2.64875
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.95
PM7_LUMO_Energy_ev	-0.642
PM7_COSMO_Area_square_ang	198.48
PM7_COSMO_Volue_cubic_ang	199.6
PM7_Electron_Affinity_ev	0.642
PM7_Ionization_Energy_ev	8.95
PM7_Energy_Gap_ev	8.308
PM7_Global_Hardness_ev	4.154
PM7_Global_Softness_ev	0.2407318247472316
PM7_Chemical_Potential_ev	-4.796
PM7_Electronigativity_ev	4.796
PM7_Back_Donation_Energy_ev	-1.0385
PM7_Electrophilicity_ev	2.768610495907559
OPENEYE_Name	1-(4-hydroxy-3-methoxy-phenyl)ethanone
SMILES	c1cc(c(cc1C(=O)C)OC)O
Canonical_SMILES	COc1cc(ccc1O)C(=O)C
InChI	1/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3
InChI_3D	1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3
AuxInfo	1/0/N:8,9,1,2,3,7,4,5,6,10,11,12/rA:22nCCCCCCCCCOOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s7;;d7;s5;s6s9;s1;s2;s3;s8;s8;s8;s9;s9;s9;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;.866,3.5104,0;2.5995,.495,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-2.1673,1.7489,0;
Duplicates	ChEBI2781
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2781.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2781.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2781.sdf