CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4918 (2056)

Formula C₁₁H₁₄O₂

MW 178.23

InChIKey ZYEMGPIYFIJGTP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 2.4323

PSA 18.46

MR 53.532

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.53216

PM7_Total_Energy_ev -2129.28382

PM7_Electronic_Energy_ev -12117.05824

PM7_Dipole_Debye 0.7325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.344

PM7_LUMO_Energy_ev 0.223

PM7_COSMO_Area_square_ang 229.17

PM7_COSMO_Volue_cubic_ang 232.8

PM7_Electron_Affinity_ev -0.223

PM7_Ionization_Energy_ev 8.344

PM7_Energy_Gap_ev 8.567

PM7_Global_Hardness_ev 4.2835

PM7_Global_Softness_ev 0.2334539512081242

PM7_Chemical_Potential_ev -4.0605

PM7_Electronigativity_ev 4.0605

PM7_Back_Donation_Energy_ev -1.070875

PM7_Electrophilicity_ev 1.9245547157698144

OPENEYE_Name 4-allyl-1,2-dimethoxy-benzene

SMILES c1cc(c(cc1CC=C)OC)OC

Canonical_SMILES C=CCc1ccc(c(c1)OC)OC

InChI 1/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3

InChI_3D 1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3

AuxInfo 1/0/N:7,9,10,8,11,1,2,3,4,5,6,12,13/rA:27nCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;;;s4s8;s5s9;s6s10;s1;s2;s3;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5966,-1.505,0;2.5981,-.505,0;-2.3886,3.3732,0;.866,3.5104,0;1.7328,-.0038,0;-2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.0293,-1.7556,0;2.1633,-1.7544,0;3.0315,-.2556,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;

Duplicates ChEBI4918

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4918.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4918.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4918.sdf

Formula	C₁₁H₁₄O₂
MW	178.23
InChIKey	ZYEMGPIYFIJGTP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	2.4323
PSA	18.46
MR	53.532
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.53216
PM7_Total_Energy_ev	-2129.28382
PM7_Electronic_Energy_ev	-12117.05824
PM7_Dipole_Debye	0.7325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.344
PM7_LUMO_Energy_ev	0.223
PM7_COSMO_Area_square_ang	229.17
PM7_COSMO_Volue_cubic_ang	232.8
PM7_Electron_Affinity_ev	-0.223
PM7_Ionization_Energy_ev	8.344
PM7_Energy_Gap_ev	8.567
PM7_Global_Hardness_ev	4.2835
PM7_Global_Softness_ev	0.2334539512081242
PM7_Chemical_Potential_ev	-4.0605
PM7_Electronigativity_ev	4.0605
PM7_Back_Donation_Energy_ev	-1.070875
PM7_Electrophilicity_ev	1.9245547157698144
OPENEYE_Name	4-allyl-1,2-dimethoxy-benzene
SMILES	c1cc(c(cc1CC=C)OC)OC
Canonical_SMILES	C=CCc1ccc(c(c1)OC)OC
InChI	1/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3
InChI_3D	1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3
AuxInfo	1/0/N:7,9,10,8,11,1,2,3,4,5,6,12,13/rA:27nCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;;;s4s8;s5s9;s6s10;s1;s2;s3;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5966,-1.505,0;2.5981,-.505,0;-2.3886,3.3732,0;.866,3.5104,0;1.7328,-.0038,0;-2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.0293,-1.7556,0;2.1633,-1.7544,0;3.0315,-.2556,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;
Duplicates	ChEBI4918
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4918.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4918.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4918.sdf