CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180565 (96375)

Formula C₉H₁₀O₃

MW 166.18

InChIKey UENLHUMCIOWYQN-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 1.13

logP 1.6034

PSA 46.53

MR 45.1515

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.96235

PM7_Total_Energy_ev -2125.79694

PM7_Electronic_Energy_ev -11166.84845

PM7_Dipole_Debye 5.09092

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.608

PM7_LUMO_Energy_ev -0.505

PM7_COSMO_Area_square_ang 192.97

PM7_COSMO_Volue_cubic_ang 200.77

PM7_Electron_Affinity_ev 0.505

PM7_Ionization_Energy_ev 9.608

PM7_Energy_Gap_ev 9.103

PM7_Global_Hardness_ev 4.5515

PM7_Global_Softness_ev 0.21970778864110732

PM7_Chemical_Potential_ev -5.0565

PM7_Electronigativity_ev 5.0565

PM7_Back_Donation_Energy_ev -1.137875

PM7_Electrophilicity_ev 2.808765489399099

OPENEYE_Name 1-(2-hydroxy-6-methoxy-phenyl)ethanone

SMILES c1cc(c(c(c1)OC)C(=O)C)O

Canonical_SMILES COc1cccc(c1C(=O)C)O

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

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

AuxInfo 1/0/N:8,9,1,2,3,7,5,6,4,10,11,12/rA:22nCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;s7;;d7;s5;s6s9;s1;s2;s3;s8;s8;s8;s9;s9;s9;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;1.7379,3.0001,0;-.866,3.5104,0;2.5995,1.4976,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;2.1662,.2456,0;

Duplicates ChEBI180565

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180565.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180565.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180565.sdf

Formula	C₉H₁₀O₃
MW	166.18
InChIKey	UENLHUMCIOWYQN-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	1.13
logP	1.6034
PSA	46.53
MR	45.1515
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.96235
PM7_Total_Energy_ev	-2125.79694
PM7_Electronic_Energy_ev	-11166.84845
PM7_Dipole_Debye	5.09092
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.608
PM7_LUMO_Energy_ev	-0.505
PM7_COSMO_Area_square_ang	192.97
PM7_COSMO_Volue_cubic_ang	200.77
PM7_Electron_Affinity_ev	0.505
PM7_Ionization_Energy_ev	9.608
PM7_Energy_Gap_ev	9.103
PM7_Global_Hardness_ev	4.5515
PM7_Global_Softness_ev	0.21970778864110732
PM7_Chemical_Potential_ev	-5.0565
PM7_Electronigativity_ev	5.0565
PM7_Back_Donation_Energy_ev	-1.137875
PM7_Electrophilicity_ev	2.808765489399099
OPENEYE_Name	1-(2-hydroxy-6-methoxy-phenyl)ethanone
SMILES	c1cc(c(c(c1)OC)C(=O)C)O
Canonical_SMILES	COc1cccc(c1C(=O)C)O
InChI	1/C9H10O3/c1-6(10)9-7(11)4-3-5-8(9)12-2/h3-5,11H,1-2H3
InChI_3D	1S/C9H10O3/c1-6(10)9-7(11)4-3-5-8(9)12-2/h3-5,11H,1-2H3
AuxInfo	1/0/N:8,9,1,2,3,7,5,6,4,10,11,12/rA:22nCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;s7;;d7;s5;s6s9;s1;s2;s3;s8;s8;s8;s9;s9;s9;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;1.7379,3.0001,0;-.866,3.5104,0;2.5995,1.4976,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;2.1662,.2456,0;
Duplicates	ChEBI180565
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180565.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180565.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180565.sdf