CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179902 (95819)

Formula C₁₂H₁₆O₂

MW 192.26

InChIKey MEZOHEWMHLQBII-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 -51.94809

PM7_Total_Energy_ev -2279.53839

PM7_Electronic_Energy_ev -13835.27901

PM7_Dipole_Debye 3.06823

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.421

PM7_LUMO_Energy_ev 0.213

PM7_COSMO_Area_square_ang 243.02

PM7_COSMO_Volue_cubic_ang 255.41

PM7_Electron_Affinity_ev -0.213

PM7_Ionization_Energy_ev 8.421

PM7_Energy_Gap_ev 8.634

PM7_Global_Hardness_ev 4.317

PM7_Global_Softness_ev 0.23164234422052352

PM7_Chemical_Potential_ev -4.104

PM7_Electronigativity_ev 4.104

PM7_Back_Donation_Energy_ev -1.07925

PM7_Electrophilicity_ev 1.9507546907574704

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

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

Canonical_SMILES CCOc1cc(/C=CC)ccc1OC

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

InChI_3D 1S/C12H16O2/c1-4-6-10-7-8-11(13-3)12(9-10)14-5-2/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;s5s11;s6s12;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;1.7321,4.0104,0;-2.3886,3.3732,0;.866,3.5104,0;-2.3856,2.3732,0;0,3.0104,0;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;1.9821,3.5774,0;1.4821,4.4434,0;2.1651,4.2604,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;.616,3.9434,0;1.116,3.0774,0;

Duplicates ChEBI179902

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179902.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179902.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179902.sdf

Formula	C₁₂H₁₆O₂
MW	192.26
InChIKey	MEZOHEWMHLQBII-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	-51.94809
PM7_Total_Energy_ev	-2279.53839
PM7_Electronic_Energy_ev	-13835.27901
PM7_Dipole_Debye	3.06823
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.421
PM7_LUMO_Energy_ev	0.213
PM7_COSMO_Area_square_ang	243.02
PM7_COSMO_Volue_cubic_ang	255.41
PM7_Electron_Affinity_ev	-0.213
PM7_Ionization_Energy_ev	8.421
PM7_Energy_Gap_ev	8.634
PM7_Global_Hardness_ev	4.317
PM7_Global_Softness_ev	0.23164234422052352
PM7_Chemical_Potential_ev	-4.104
PM7_Electronigativity_ev	4.104
PM7_Back_Donation_Energy_ev	-1.07925
PM7_Electrophilicity_ev	1.9507546907574704
OPENEYE_Name	2-ethoxy-1-methoxy-4-[(~{Z})-prop-1-enyl]benzene
SMILES	c1cc(c(cc1C=CC)OCC)OC
Canonical_SMILES	CCOc1cc(/C=CC)ccc1OC
InChI	1/C12H16O2/c1-4-6-10-7-8-11(13-3)12(9-10)14-5-2/h4,6-9H,5H2,1-3H3
InChI_3D	1S/C12H16O2/c1-4-6-10-7-8-11(13-3)12(9-10)14-5-2/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;s5s11;s6s12;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;1.7321,4.0104,0;-2.3886,3.3732,0;.866,3.5104,0;-2.3856,2.3732,0;0,3.0104,0;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;1.9821,3.5774,0;1.4821,4.4434,0;2.1651,4.2604,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;.616,3.9434,0;1.116,3.0774,0;
Duplicates	ChEBI179902
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179902.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179902.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179902.sdf