CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9031 (4058)

Formula C₁₁H₁₂O₃

MW 192.21

InChIKey FYRHTIWFKXZWAD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 3

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 2.52

logP 2.1524

PSA 27.69

MR 53.103

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.19311

PM7_Total_Energy_ev -2397.07321

PM7_Electronic_Energy_ev -13653.32962

PM7_Dipole_Debye 1.65642

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.418

PM7_LUMO_Energy_ev -0.051

PM7_COSMO_Area_square_ang 224.71

PM7_COSMO_Volue_cubic_ang 231.72

PM7_Electron_Affinity_ev 0.051

PM7_Ionization_Energy_ev 8.418

PM7_Energy_Gap_ev 8.367

PM7_Global_Hardness_ev 4.1835

PM7_Global_Softness_ev 0.2390343014222541

PM7_Chemical_Potential_ev -4.2345

PM7_Electronigativity_ev 4.2345

PM7_Back_Donation_Energy_ev -1.045875

PM7_Electrophilicity_ev 2.1430608641089997

OPENEYE_Name 5-allyl-6-methoxy-1,3-benzodioxole

SMILES c1c(c(cc2c1OCO2)OC)CC=C

Canonical_SMILES C=CCc1cc2OCOc2cc1OC

InChI 1/C11H12O3/c1-3-4-8-5-10-11(14-7-13-10)6-9(8)12-2/h3,5-6H,1,4,7H2,2H3

InChI_3D 1S/C11H12O3/c1-3-4-8-5-10-11(14-7-13-10)6-9(8)12-2/h3,5-6H,1,4,7H2,2H3

AuxInfo 1/0/N:7,10,8,11,1,2,9,3,6,4,5,14,12,13/rA:26nCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:;d1;s1;s2d4;d2s3;;d7;;;s3s8;s4s9;s5s9;s6s10;s1;s2;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;/rC:.868,.5079,0;.868,-1.5037,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;-1.7379,1.995,0;-1.735,.995,0;3.2858,-.5036,0;-.8639,-2.507,0;-.8675,.4975,0;2.6938,.311,0;2.6938,-1.3184,0;-.8653,-1.507,0;.868,1.0079,0;.8677,-2.0037,0;-2.1716,2.2437,0;-1.3056,2.2462,0;-2.1672,.7437,0;3.6573,-.169,0;3.6574,-.8382,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;-.8632,-3.007,0;-.6187,.9312,0;-1.1162,.0637,0;

Duplicates ChEBI9031

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9031.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9031.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9031.sdf

Formula	C₁₁H₁₂O₃
MW	192.21
InChIKey	FYRHTIWFKXZWAD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	3
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	2.52
logP	2.1524
PSA	27.69
MR	53.103
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.19311
PM7_Total_Energy_ev	-2397.07321
PM7_Electronic_Energy_ev	-13653.32962
PM7_Dipole_Debye	1.65642
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.418
PM7_LUMO_Energy_ev	-0.051
PM7_COSMO_Area_square_ang	224.71
PM7_COSMO_Volue_cubic_ang	231.72
PM7_Electron_Affinity_ev	0.051
PM7_Ionization_Energy_ev	8.418
PM7_Energy_Gap_ev	8.367
PM7_Global_Hardness_ev	4.1835
PM7_Global_Softness_ev	0.2390343014222541
PM7_Chemical_Potential_ev	-4.2345
PM7_Electronigativity_ev	4.2345
PM7_Back_Donation_Energy_ev	-1.045875
PM7_Electrophilicity_ev	2.1430608641089997
OPENEYE_Name	5-allyl-6-methoxy-1,3-benzodioxole
SMILES	c1c(c(cc2c1OCO2)OC)CC=C
Canonical_SMILES	C=CCc1cc2OCOc2cc1OC
InChI	1/C11H12O3/c1-3-4-8-5-10-11(14-7-13-10)6-9(8)12-2/h3,5-6H,1,4,7H2,2H3
InChI_3D	1S/C11H12O3/c1-3-4-8-5-10-11(14-7-13-10)6-9(8)12-2/h3,5-6H,1,4,7H2,2H3
AuxInfo	1/0/N:7,10,8,11,1,2,9,3,6,4,5,14,12,13/rA:26nCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:;d1;s1;s2d4;d2s3;;d7;;;s3s8;s4s9;s5s9;s6s10;s1;s2;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;/rC:.868,.5079,0;.868,-1.5037,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;-1.7379,1.995,0;-1.735,.995,0;3.2858,-.5036,0;-.8639,-2.507,0;-.8675,.4975,0;2.6938,.311,0;2.6938,-1.3184,0;-.8653,-1.507,0;.868,1.0079,0;.8677,-2.0037,0;-2.1716,2.2437,0;-1.3056,2.2462,0;-2.1672,.7437,0;3.6573,-.169,0;3.6574,-.8382,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;-.8632,-3.007,0;-.6187,.9312,0;-1.1162,.0637,0;
Duplicates	ChEBI9031
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9031.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9031.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9031.sdf