CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184557 (99257)

Formula C₁₂H₁₄O₂

MW 190.24

InChIKey INVWRXWYYVMFQC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 3

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 2.63

logP 2.8096

PSA 26.3

MR 56.4755

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.34913

PM7_Total_Energy_ev -2253.30742

PM7_Electronic_Energy_ev -12776.36622

PM7_Dipole_Debye 2.64829

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.695

PM7_LUMO_Energy_ev -0.496

PM7_COSMO_Area_square_ang 244.65

PM7_COSMO_Volue_cubic_ang 249.01

PM7_Electron_Affinity_ev 0.496

PM7_Ionization_Energy_ev 9.695

PM7_Energy_Gap_ev 9.199

PM7_Global_Hardness_ev 4.5995

PM7_Global_Softness_ev 0.2174149364061311

PM7_Chemical_Potential_ev -5.0955

PM7_Electronigativity_ev 5.0955

PM7_Back_Donation_Energy_ev -1.149875

PM7_Electrophilicity_ev 2.8224937764974456

OPENEYE_Name 3-methylbut-2-enyl benzoate

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

Canonical_SMILES O=C(c1ccccc1)OCC=C(C)C

InChI 1/C12H14O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3

InChI_3D 1S/C12H14O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3

AuxInfo 1/0/N:10,11,1,2,3,4,5,7,12,9,6,8,13,14/E:(1,2)(4,5)(6,7)/rA:28nCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;d7;s9;s9;s7;d8;s8s12;s1;s2;s3;s4;s5;s7;s10;s10;s10;s11;s11;s11;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,5.5104,0;0,3.0104,0;1.732,6.0104,0;1.732,7.0104,0;2.5981,5.5104,0;.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;.433,5.7604,0;1.232,7.0104,0;2.232,7.0104,0;1.732,7.5104,0;2.8481,5.9434,0;2.3481,5.0774,0;3.0311,5.2604,0;.366,4.5104,0;1.366,4.5104,0;

Duplicates ChEBI184557

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184557.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184557.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184557.sdf

Formula	C₁₂H₁₄O₂
MW	190.24
InChIKey	INVWRXWYYVMFQC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	3
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	2.63
logP	2.8096
PSA	26.3
MR	56.4755
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.34913
PM7_Total_Energy_ev	-2253.30742
PM7_Electronic_Energy_ev	-12776.36622
PM7_Dipole_Debye	2.64829
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.695
PM7_LUMO_Energy_ev	-0.496
PM7_COSMO_Area_square_ang	244.65
PM7_COSMO_Volue_cubic_ang	249.01
PM7_Electron_Affinity_ev	0.496
PM7_Ionization_Energy_ev	9.695
PM7_Energy_Gap_ev	9.199
PM7_Global_Hardness_ev	4.5995
PM7_Global_Softness_ev	0.2174149364061311
PM7_Chemical_Potential_ev	-5.0955
PM7_Electronigativity_ev	5.0955
PM7_Back_Donation_Energy_ev	-1.149875
PM7_Electrophilicity_ev	2.8224937764974456
OPENEYE_Name	3-methylbut-2-enyl benzoate
SMILES	c1ccc(cc1)C(=O)OCC=C(C)C
Canonical_SMILES	O=C(c1ccccc1)OCC=C(C)C
InChI	1/C12H14O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3
InChI_3D	1S/C12H14O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3
AuxInfo	1/0/N:10,11,1,2,3,4,5,7,12,9,6,8,13,14/E:(1,2)(4,5)(6,7)/rA:28nCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;d7;s9;s9;s7;d8;s8s12;s1;s2;s3;s4;s5;s7;s10;s10;s10;s11;s11;s11;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,5.5104,0;0,3.0104,0;1.732,6.0104,0;1.732,7.0104,0;2.5981,5.5104,0;.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;.433,5.7604,0;1.232,7.0104,0;2.232,7.0104,0;1.732,7.5104,0;2.8481,5.9434,0;2.3481,5.0774,0;3.0311,5.2604,0;.366,4.5104,0;1.366,4.5104,0;
Duplicates	ChEBI184557
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184557.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184557.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184557.sdf