CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10353 (4715)

Formula C₁₂H₁₆O₃

MW 208.26

InChIKey RKFAZBXYICVSKP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 2.7455

PSA 27.69

MR 60.816

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.70506

PM7_Total_Energy_ev -2574.22829

PM7_Electronic_Energy_ev -15881.2789

PM7_Dipole_Debye 1.92547

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.551

PM7_LUMO_Energy_ev 0.055

PM7_COSMO_Area_square_ang 252

PM7_COSMO_Volue_cubic_ang 269.13

PM7_Electron_Affinity_ev -0.055

PM7_Ionization_Energy_ev 8.551

PM7_Energy_Gap_ev 8.606

PM7_Global_Hardness_ev 4.303

PM7_Global_Softness_ev 0.23239600278875203

PM7_Chemical_Potential_ev -4.248

PM7_Electronigativity_ev 4.248

PM7_Back_Donation_Energy_ev -1.07575

PM7_Electrophilicity_ev 2.096851498954218

OPENEYE_Name 1,2,4-trimethoxy-5-[(~{Z})-prop-1-enyl]benzene

SMILES c1c(c(cc(c1OC)OC)OC)C=CC

Canonical_SMILES C/C=Cc1cc(OC)c(cc1OC)OC

InChI 1/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3

InChI_3D 1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3/b6-5-

AuxInfo 1/0/N:9,11,10,12,8,7,1,2,3,5,4,6,14,13,15/rA:31nCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;w7;s8;;;;s4s10;s5s11;s6s12;s1;s2;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-1,0;-.866,-1.5,0;-.866,-2.5,0;-2.3886,3.3732,0;2.5995,.495,0;.866,3.5104,0;-2.3856,2.3732,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;1.3012,1.7514,0;.433,-1.25,0;-1.299,-1.25,0;-1.366,-2.5,0;-.366,-2.5,0;-.866,-3,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;2.8489,.0616,0;2.3502,.9284,0;3.0329,.7444,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;

Duplicates ChEBI10353;ChEBI78308;ChEBI78309

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10353.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10353.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10353.sdf

Formula	C₁₂H₁₆O₃
MW	208.26
InChIKey	RKFAZBXYICVSKP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	2.7455
PSA	27.69
MR	60.816
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.70506
PM7_Total_Energy_ev	-2574.22829
PM7_Electronic_Energy_ev	-15881.2789
PM7_Dipole_Debye	1.92547
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.551
PM7_LUMO_Energy_ev	0.055
PM7_COSMO_Area_square_ang	252
PM7_COSMO_Volue_cubic_ang	269.13
PM7_Electron_Affinity_ev	-0.055
PM7_Ionization_Energy_ev	8.551
PM7_Energy_Gap_ev	8.606
PM7_Global_Hardness_ev	4.303
PM7_Global_Softness_ev	0.23239600278875203
PM7_Chemical_Potential_ev	-4.248
PM7_Electronigativity_ev	4.248
PM7_Back_Donation_Energy_ev	-1.07575
PM7_Electrophilicity_ev	2.096851498954218
OPENEYE_Name	1,2,4-trimethoxy-5-[(~{Z})-prop-1-enyl]benzene
SMILES	c1c(c(cc(c1OC)OC)OC)C=CC
Canonical_SMILES	C/C=Cc1cc(OC)c(cc1OC)OC
InChI	1/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3
InChI_3D	1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3/b6-5-
AuxInfo	1/0/N:9,11,10,12,8,7,1,2,3,5,4,6,14,13,15/rA:31nCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;w7;s8;;;;s4s10;s5s11;s6s12;s1;s2;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-1,0;-.866,-1.5,0;-.866,-2.5,0;-2.3886,3.3732,0;2.5995,.495,0;.866,3.5104,0;-2.3856,2.3732,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;1.3012,1.7514,0;.433,-1.25,0;-1.299,-1.25,0;-1.366,-2.5,0;-.366,-2.5,0;-.866,-3,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;2.8489,.0616,0;2.3502,.9284,0;3.0329,.7444,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;
Duplicates	ChEBI10353;ChEBI78308;ChEBI78309
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10353.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10353.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10353.sdf