CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8994 (4037)

Formula C₁₀H₁₀O₂

MW 162.19

InChIKey ZMQAAUBTXCXRIC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 2

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 2.66

logP 2.1438

PSA 18.46

MR 46.611

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.4569

PM7_Total_Energy_ev -1952.26213

PM7_Electronic_Energy_ev -10234.62447

PM7_Dipole_Debye 0.31449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.783

PM7_LUMO_Energy_ev -0.025

PM7_COSMO_Area_square_ang 198

PM7_COSMO_Volue_cubic_ang 200.21

PM7_Electron_Affinity_ev 0.025

PM7_Ionization_Energy_ev 8.783

PM7_Energy_Gap_ev 8.758

PM7_Global_Hardness_ev 4.379

PM7_Global_Softness_ev 0.2283626398721169

PM7_Chemical_Potential_ev -4.404

PM7_Electronigativity_ev 4.404

PM7_Back_Donation_Energy_ev -1.09475

PM7_Electrophilicity_ev 2.21457136332496

OPENEYE_Name 5-allyl-1,3-benzodioxole

SMILES c1cc2c(cc1CC=C)OCO2

Canonical_SMILES C=CCc1ccc2c(c1)OCO2

InChI 1/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2

InChI_3D 1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2

AuxInfo 1/0/N:7,8,10,1,2,3,9,4,5,6,11,12/rA:22nCCCCCCCCCCOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;;s4s8;s5s9;s6s9;s1;s2;s3;s7;s7;s8;s9;s9;s10;s10;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-1.7292,-3.0082,0;-1.7306,-2.0082,0;3.2858,-.5036,0;-.8653,-1.507,0;2.6938,.311,0;2.6938,-1.3184,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-2.1619,-3.2588,0;-1.2959,-3.2576,0;-2.164,-1.7588,0;3.6573,-.169,0;3.6574,-.8382,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;

Duplicates ChEBI8994

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8994.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8994.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8994.sdf

Formula	C₁₀H₁₀O₂
MW	162.19
InChIKey	ZMQAAUBTXCXRIC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	2
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	2.66
logP	2.1438
PSA	18.46
MR	46.611
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.4569
PM7_Total_Energy_ev	-1952.26213
PM7_Electronic_Energy_ev	-10234.62447
PM7_Dipole_Debye	0.31449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.783
PM7_LUMO_Energy_ev	-0.025
PM7_COSMO_Area_square_ang	198
PM7_COSMO_Volue_cubic_ang	200.21
PM7_Electron_Affinity_ev	0.025
PM7_Ionization_Energy_ev	8.783
PM7_Energy_Gap_ev	8.758
PM7_Global_Hardness_ev	4.379
PM7_Global_Softness_ev	0.2283626398721169
PM7_Chemical_Potential_ev	-4.404
PM7_Electronigativity_ev	4.404
PM7_Back_Donation_Energy_ev	-1.09475
PM7_Electrophilicity_ev	2.21457136332496
OPENEYE_Name	5-allyl-1,3-benzodioxole
SMILES	c1cc2c(cc1CC=C)OCO2
Canonical_SMILES	C=CCc1ccc2c(c1)OCO2
InChI	1/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2
InChI_3D	1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2
AuxInfo	1/0/N:7,8,10,1,2,3,9,4,5,6,11,12/rA:22nCCCCCCCCCCOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;;s4s8;s5s9;s6s9;s1;s2;s3;s7;s7;s8;s9;s9;s10;s10;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-1.7292,-3.0082,0;-1.7306,-2.0082,0;3.2858,-.5036,0;-.8653,-1.507,0;2.6938,.311,0;2.6938,-1.3184,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-2.1619,-3.2588,0;-1.2959,-3.2576,0;-2.164,-1.7588,0;3.6573,-.169,0;3.6574,-.8382,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;
Duplicates	ChEBI8994
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8994.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8994.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8994.sdf