CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31036 (9072)

Formula C₁₃H₁₆O₃

MW 220.27

InChIKey LLOQMOYWWWKULV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 6

Unbranched_Chain 6

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 2.86

logP 2.8771

PSA 27.69

MR 64.549

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.07303

PM7_Total_Energy_ev -2696.30117

PM7_Electronic_Energy_ev -15962.35747

PM7_Dipole_Debye 2.05573

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.158

PM7_LUMO_Energy_ev 0.107

PM7_COSMO_Area_square_ang 278.65

PM7_COSMO_Volue_cubic_ang 282.05

PM7_Electron_Affinity_ev -0.107

PM7_Ionization_Energy_ev 8.158

PM7_Energy_Gap_ev 8.265

PM7_Global_Hardness_ev 4.1325

PM7_Global_Softness_ev 0.24198427102238354

PM7_Chemical_Potential_ev -4.0255

PM7_Electronigativity_ev 4.0255

PM7_Back_Donation_Energy_ev -1.033125

PM7_Electrophilicity_ev 1.9606352389594677

OPENEYE_Name 4-[(~{E})-2-allyloxyvinyl]-1,2-dimethoxy-benzene

SMILES c1cc(c(cc1C=COCC=C)OC)OC

Canonical_SMILES C=CCO/C=C/c1ccc(c(c1)OC)OC

InChI 1/C13H16O3/c1-4-8-16-9-7-11-5-6-12(14-2)13(10-11)15-3/h4-7,9-10H,1,8H2,2-3H3

InChI_3D 1S/C13H16O3/c1-4-8-16-9-7-11-5-6-12(14-2)13(10-11)15-3/h4-7,9-10H,1,8H2,2-3H3/b9-7+

AuxInfo 1/0/N:7,11,12,9,1,2,8,13,10,3,4,5,6,14,15,16/rA:32nCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;d7;w8;;;s9;s5s11;s6s12;s10s13;s1;s2;s3;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;6.0636,.49,0;1.7328,-.0038,0;5.1983,.9912,0;2.5995,.495,0;-2.3886,3.3732,0;.866,3.5104,0;4.3316,.4925,0;-2.3856,2.3732,0;0,3.0104,0;3.4648,-.0063,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;6.497,.7393,0;6.0629,-.01,0;1.7321,-.5038,0;5.1991,1.4912,0;2.6003,.995,0;-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;4.581,.0591,0;4.0822,.9259,0;

Duplicates ChEBI31036

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31036.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31036.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31036.sdf

Formula	C₁₃H₁₆O₃
MW	220.27
InChIKey	LLOQMOYWWWKULV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	6
Unbranched_Chain	6
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	2.86
logP	2.8771
PSA	27.69
MR	64.549
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.07303
PM7_Total_Energy_ev	-2696.30117
PM7_Electronic_Energy_ev	-15962.35747
PM7_Dipole_Debye	2.05573
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.158
PM7_LUMO_Energy_ev	0.107
PM7_COSMO_Area_square_ang	278.65
PM7_COSMO_Volue_cubic_ang	282.05
PM7_Electron_Affinity_ev	-0.107
PM7_Ionization_Energy_ev	8.158
PM7_Energy_Gap_ev	8.265
PM7_Global_Hardness_ev	4.1325
PM7_Global_Softness_ev	0.24198427102238354
PM7_Chemical_Potential_ev	-4.0255
PM7_Electronigativity_ev	4.0255
PM7_Back_Donation_Energy_ev	-1.033125
PM7_Electrophilicity_ev	1.9606352389594677
OPENEYE_Name	4-[(~{E})-2-allyloxyvinyl]-1,2-dimethoxy-benzene
SMILES	c1cc(c(cc1C=COCC=C)OC)OC
Canonical_SMILES	C=CCO/C=C/c1ccc(c(c1)OC)OC
InChI	1/C13H16O3/c1-4-8-16-9-7-11-5-6-12(14-2)13(10-11)15-3/h4-7,9-10H,1,8H2,2-3H3
InChI_3D	1S/C13H16O3/c1-4-8-16-9-7-11-5-6-12(14-2)13(10-11)15-3/h4-7,9-10H,1,8H2,2-3H3/b9-7+
AuxInfo	1/0/N:7,11,12,9,1,2,8,13,10,3,4,5,6,14,15,16/rA:32nCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;d7;w8;;;s9;s5s11;s6s12;s10s13;s1;s2;s3;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;6.0636,.49,0;1.7328,-.0038,0;5.1983,.9912,0;2.5995,.495,0;-2.3886,3.3732,0;.866,3.5104,0;4.3316,.4925,0;-2.3856,2.3732,0;0,3.0104,0;3.4648,-.0063,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;6.497,.7393,0;6.0629,-.01,0;1.7321,-.5038,0;5.1991,1.4912,0;2.6003,.995,0;-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;4.581,.0591,0;4.0822,.9259,0;
Duplicates	ChEBI31036
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31036.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31036.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31036.sdf