CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6054 (2652)

Formula C₁₀H₁₀O₂

MW 162.19

InChIKey VHVOLFRBFDOUSH-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 1

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 2.73

logP 2.4484

PSA 18.46

MR 47.403

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.88509

PM7_Total_Energy_ev -1952.50387

PM7_Electronic_Energy_ev -10157.32679

PM7_Dipole_Debye 0.80165

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.621

PM7_LUMO_Energy_ev -0.171

PM7_COSMO_Area_square_ang 198.12

PM7_COSMO_Volue_cubic_ang 196.71

PM7_Electron_Affinity_ev 0.171

PM7_Ionization_Energy_ev 8.621

PM7_Energy_Gap_ev 8.45

PM7_Global_Hardness_ev 4.225

PM7_Global_Softness_ev 0.23668639053254437

PM7_Chemical_Potential_ev -4.396

PM7_Electronigativity_ev 4.396

PM7_Back_Donation_Energy_ev -1.05625

PM7_Electrophilicity_ev 2.286960473372781

OPENEYE_Name 5-[(~{E})-prop-1-enyl]-1,3-benzodioxole

SMILES c1cc2c(cc1C=CC)OCO2

Canonical_SMILES C/C=C/c1ccc2c(c1)OCO2

InChI 1/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2-6H,7H2,1H3

InChI_3D 1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2-6H,7H2,1H3/b3-2+

AuxInfo 1/0/N:10,8,7,1,2,3,9,4,5,6,11,12/rA:22nCCCCCCCCCCOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;;s8;s5s9;s6s9;s1;s2;s3;s7;s8;s9;s9;s10;s10;s10;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-.8653,-1.507,0;-1.732,-1.0082,0;3.2858,-.5036,0;-2.5974,-1.5094,0;2.6938,.311,0;2.6938,-1.3184,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-.8646,-2.007,0;-1.7328,-.5082,0;3.6573,-.169,0;3.6574,-.8382,0;-2.848,-1.0768,0;-2.3468,-1.9421,0;-3.03,-1.76,0;

Duplicates ChEBI6054

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6054.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6054.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6054.sdf

Formula	C₁₀H₁₀O₂
MW	162.19
InChIKey	VHVOLFRBFDOUSH-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	1
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	2.73
logP	2.4484
PSA	18.46
MR	47.403
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.88509
PM7_Total_Energy_ev	-1952.50387
PM7_Electronic_Energy_ev	-10157.32679
PM7_Dipole_Debye	0.80165
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.621
PM7_LUMO_Energy_ev	-0.171
PM7_COSMO_Area_square_ang	198.12
PM7_COSMO_Volue_cubic_ang	196.71
PM7_Electron_Affinity_ev	0.171
PM7_Ionization_Energy_ev	8.621
PM7_Energy_Gap_ev	8.45
PM7_Global_Hardness_ev	4.225
PM7_Global_Softness_ev	0.23668639053254437
PM7_Chemical_Potential_ev	-4.396
PM7_Electronigativity_ev	4.396
PM7_Back_Donation_Energy_ev	-1.05625
PM7_Electrophilicity_ev	2.286960473372781
OPENEYE_Name	5-[(~{E})-prop-1-enyl]-1,3-benzodioxole
SMILES	c1cc2c(cc1C=CC)OCO2
Canonical_SMILES	C/C=C/c1ccc2c(c1)OCO2
InChI	1/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2-6H,7H2,1H3
InChI_3D	1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2-6H,7H2,1H3/b3-2+
AuxInfo	1/0/N:10,8,7,1,2,3,9,4,5,6,11,12/rA:22nCCCCCCCCCCOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;;s8;s5s9;s6s9;s1;s2;s3;s7;s8;s9;s9;s10;s10;s10;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-.8653,-1.507,0;-1.732,-1.0082,0;3.2858,-.5036,0;-2.5974,-1.5094,0;2.6938,.311,0;2.6938,-1.3184,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-.8646,-2.007,0;-1.7328,-.5082,0;3.6573,-.169,0;3.6574,-.8382,0;-2.848,-1.0768,0;-2.3468,-1.9421,0;-3.03,-1.76,0;
Duplicates	ChEBI6054
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6054.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6054.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6054.sdf