CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183024 (97909)

Formula C₁₀H₁₀O₂

MW 162.19

InChIKey LYJHVEDILOKZCG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.43

logP 2.0294

PSA 26.3

MR 46.8615

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.40972

PM7_Total_Energy_ev -1953.00549

PM7_Electronic_Energy_ev -9975.04056

PM7_Dipole_Debye 2.12896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.101

PM7_LUMO_Energy_ev -0.588

PM7_COSMO_Area_square_ang 208.09

PM7_COSMO_Volue_cubic_ang 207.31

PM7_Electron_Affinity_ev 0.588

PM7_Ionization_Energy_ev 10.101

PM7_Energy_Gap_ev 9.513

PM7_Global_Hardness_ev 4.7565

PM7_Global_Softness_ev 0.21023862083464734

PM7_Chemical_Potential_ev -5.3445

PM7_Electronigativity_ev 5.3445

PM7_Back_Donation_Energy_ev -1.189125

PM7_Electrophilicity_ev 3.002594370860927

OPENEYE_Name allyl benzoate

SMILES c1ccc(cc1)C(=O)OCC=C

Canonical_SMILES C=CCOC(=O)c1ccccc1

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

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

AuxInfo 1/0/N:7,8,1,2,3,4,5,10,6,9,11,12/E:(4,5)(6,7)/rA:22nCCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s6;s8;d9;s9s10;s1;s2;s3;s4;s5;s7;s7;s8;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,6.0104,0;-.866,5.5104,0;0,3.0104,0;-.866,4.5104,0;.866,3.5104,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;0,6.5104,0;.433,5.7604,0;-1.299,5.7604,0;-.366,4.5104,0;-1.366,4.5104,0;

Duplicates ChEBI183024

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183024.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183024.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183024.sdf

Formula	C₁₀H₁₀O₂
MW	162.19
InChIKey	LYJHVEDILOKZCG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.43
logP	2.0294
PSA	26.3
MR	46.8615
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.40972
PM7_Total_Energy_ev	-1953.00549
PM7_Electronic_Energy_ev	-9975.04056
PM7_Dipole_Debye	2.12896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.101
PM7_LUMO_Energy_ev	-0.588
PM7_COSMO_Area_square_ang	208.09
PM7_COSMO_Volue_cubic_ang	207.31
PM7_Electron_Affinity_ev	0.588
PM7_Ionization_Energy_ev	10.101
PM7_Energy_Gap_ev	9.513
PM7_Global_Hardness_ev	4.7565
PM7_Global_Softness_ev	0.21023862083464734
PM7_Chemical_Potential_ev	-5.3445
PM7_Electronigativity_ev	5.3445
PM7_Back_Donation_Energy_ev	-1.189125
PM7_Electrophilicity_ev	3.002594370860927
OPENEYE_Name	allyl benzoate
SMILES	c1ccc(cc1)C(=O)OCC=C
Canonical_SMILES	C=CCOC(=O)c1ccccc1
InChI	1/C10H10O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h2-7H,1,8H2
InChI_3D	1S/C10H10O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h2-7H,1,8H2
AuxInfo	1/0/N:7,8,1,2,3,4,5,10,6,9,11,12/E:(4,5)(6,7)/rA:22nCCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s6;s8;d9;s9s10;s1;s2;s3;s4;s5;s7;s7;s8;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,6.0104,0;-.866,5.5104,0;0,3.0104,0;-.866,4.5104,0;.866,3.5104,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;0,6.5104,0;.433,5.7604,0;-1.299,5.7604,0;-.366,4.5104,0;-1.366,4.5104,0;
Duplicates	ChEBI183024
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183024.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183024.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183024.sdf