CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179911 (95827)

Formula C₁₂H₁₆O₂

MW 192.26

InChIKey AOSKXPFBGRLCEG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 30

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 3.33

logP 3.127

PSA 18.46

MR 59.131

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.60467

PM7_Total_Energy_ev -2279.53061

PM7_Electronic_Energy_ev -13754.65798

PM7_Dipole_Debye 2.48413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.437

PM7_LUMO_Energy_ev 0.25

PM7_COSMO_Area_square_ang 243.09

PM7_COSMO_Volue_cubic_ang 253.78

PM7_Electron_Affinity_ev -0.25

PM7_Ionization_Energy_ev 8.437

PM7_Energy_Gap_ev 8.687

PM7_Global_Hardness_ev 4.3435

PM7_Global_Softness_ev 0.23022907793254288

PM7_Chemical_Potential_ev -4.0935

PM7_Electronigativity_ev 4.0935

PM7_Back_Donation_Energy_ev -1.085875

PM7_Electrophilicity_ev 1.928944658685392

OPENEYE_Name 1-ethoxy-2-methoxy-4-[(~{Z})-prop-1-enyl]benzene

SMILES c1cc(c(cc1C=CC)OC)OCC

Canonical_SMILES CCOc1ccc(cc1OC)/C=CC

InChI 1/C12H16O2/c1-4-6-10-7-8-11(14-5-2)12(9-10)13-3/h4,6-9H,5H2,1-3H3

InChI_3D 1S/C12H16O2/c1-4-6-10-7-8-11(14-5-2)12(9-10)13-3/h4,6-9H,5H2,1-3H3/b6-4-

AuxInfo 1/0/N:9,10,11,8,12,7,1,2,3,4,5,6,13,14/rA:30nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;s10;s6s11;s5s12;s1;s2;s3;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;-4.1147,1.3681,0;.866,3.5104,0;-3.2502,1.8707,0;0,3.0104,0;-2.3856,2.3732,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;3.7155,.4264,0;3.2142,-.4389,0;3.8975,-.2569,0;-4.366,1.8004,0;-3.8634,.9358,0;-4.547,1.1168,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-2.9989,1.4384,0;-3.5014,2.3029,0;

Duplicates ChEBI179911

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179911.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179911.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179911.sdf

Formula	C₁₂H₁₆O₂
MW	192.26
InChIKey	AOSKXPFBGRLCEG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	30
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	3.33
logP	3.127
PSA	18.46
MR	59.131
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.60467
PM7_Total_Energy_ev	-2279.53061
PM7_Electronic_Energy_ev	-13754.65798
PM7_Dipole_Debye	2.48413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.437
PM7_LUMO_Energy_ev	0.25
PM7_COSMO_Area_square_ang	243.09
PM7_COSMO_Volue_cubic_ang	253.78
PM7_Electron_Affinity_ev	-0.25
PM7_Ionization_Energy_ev	8.437
PM7_Energy_Gap_ev	8.687
PM7_Global_Hardness_ev	4.3435
PM7_Global_Softness_ev	0.23022907793254288
PM7_Chemical_Potential_ev	-4.0935
PM7_Electronigativity_ev	4.0935
PM7_Back_Donation_Energy_ev	-1.085875
PM7_Electrophilicity_ev	1.928944658685392
OPENEYE_Name	1-ethoxy-2-methoxy-4-[(~{Z})-prop-1-enyl]benzene
SMILES	c1cc(c(cc1C=CC)OC)OCC
Canonical_SMILES	CCOc1ccc(cc1OC)/C=CC
InChI	1/C12H16O2/c1-4-6-10-7-8-11(14-5-2)12(9-10)13-3/h4,6-9H,5H2,1-3H3
InChI_3D	1S/C12H16O2/c1-4-6-10-7-8-11(14-5-2)12(9-10)13-3/h4,6-9H,5H2,1-3H3/b6-4-
AuxInfo	1/0/N:9,10,11,8,12,7,1,2,3,4,5,6,13,14/rA:30nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;s10;s6s11;s5s12;s1;s2;s3;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;-4.1147,1.3681,0;.866,3.5104,0;-3.2502,1.8707,0;0,3.0104,0;-2.3856,2.3732,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;3.7155,.4264,0;3.2142,-.4389,0;3.8975,-.2569,0;-4.366,1.8004,0;-3.8634,.9358,0;-4.547,1.1168,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-2.9989,1.4384,0;-3.5014,2.3029,0;
Duplicates	ChEBI179911
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179911.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179911.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179911.sdf