CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193729 (107042)

Formula C₁₀H₁₂O₃

MW 180.2

InChIKey HFNGYHHRRMSKEU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 1.7583

PSA 35.53

MR 48.799

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.01531

PM7_Total_Energy_ev -2276.00247

PM7_Electronic_Energy_ev -11985.35647

PM7_Dipole_Debye 3.10593

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.111

PM7_LUMO_Energy_ev 0.027

PM7_COSMO_Area_square_ang 224.09

PM7_COSMO_Volue_cubic_ang 224.41

PM7_Electron_Affinity_ev -0.027

PM7_Ionization_Energy_ev 9.111

PM7_Energy_Gap_ev 9.138

PM7_Global_Hardness_ev 4.569

PM7_Global_Softness_ev 0.2188662727073758

PM7_Chemical_Potential_ev -4.542

PM7_Electronigativity_ev 4.542

PM7_Back_Donation_Energy_ev -1.14225

PM7_Electrophilicity_ev 2.2575797767564016

OPENEYE_Name (4-methoxyphenyl)methyl acetate

SMILES c1cc(ccc1COC(=O)C)OC

Canonical_SMILES COc1ccc(cc1)COC(=O)C

InChI 1/C10H12O3/c1-8(11)13-7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3

InChI_3D 1S/C10H12O3/c1-8(11)13-7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3

AuxInfo 1/0/N:8,9,1,2,3,4,10,7,5,6,11,12,13/E:(3,4)(5,6)/rA:25nCCCCCCCCCCOOOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s5;d7;s6s9;s7s10;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-2.5,0;1.7321,-2,0;-.866,3.5104,0;0,-1,0;.866,-3.5,0;0,3.0104,0;0,-2,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9821,-2.433,0;1.4821,-1.567,0;2.1651,-1.75,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;

Duplicates ChEBI193729

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193729.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193729.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193729.sdf

Formula	C₁₀H₁₂O₃
MW	180.2
InChIKey	HFNGYHHRRMSKEU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	1.7583
PSA	35.53
MR	48.799
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.01531
PM7_Total_Energy_ev	-2276.00247
PM7_Electronic_Energy_ev	-11985.35647
PM7_Dipole_Debye	3.10593
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.111
PM7_LUMO_Energy_ev	0.027
PM7_COSMO_Area_square_ang	224.09
PM7_COSMO_Volue_cubic_ang	224.41
PM7_Electron_Affinity_ev	-0.027
PM7_Ionization_Energy_ev	9.111
PM7_Energy_Gap_ev	9.138
PM7_Global_Hardness_ev	4.569
PM7_Global_Softness_ev	0.2188662727073758
PM7_Chemical_Potential_ev	-4.542
PM7_Electronigativity_ev	4.542
PM7_Back_Donation_Energy_ev	-1.14225
PM7_Electrophilicity_ev	2.2575797767564016
OPENEYE_Name	(4-methoxyphenyl)methyl acetate
SMILES	c1cc(ccc1COC(=O)C)OC
Canonical_SMILES	COc1ccc(cc1)COC(=O)C
InChI	1/C10H12O3/c1-8(11)13-7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3
InChI_3D	1S/C10H12O3/c1-8(11)13-7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3
AuxInfo	1/0/N:8,9,1,2,3,4,10,7,5,6,11,12,13/E:(3,4)(5,6)/rA:25nCCCCCCCCCCOOOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s5;d7;s6s9;s7s10;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-2.5,0;1.7321,-2,0;-.866,3.5104,0;0,-1,0;.866,-3.5,0;0,3.0104,0;0,-2,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9821,-2.433,0;1.4821,-1.567,0;2.1651,-1.75,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;
Duplicates	ChEBI193729
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193729.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193729.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193729.sdf