CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191535 (105326)

Formula C₁₂H₁₂O₂

MW 188.23

InChIKey KCMITHMNVLRGJU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 5

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 3.17

logP 2.429

PSA 26.3

MR 56.572

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.50507

PM7_Total_Energy_ev -2225.28429

PM7_Electronic_Energy_ev -11965.50984

PM7_Dipole_Debye 1.8762

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.688

PM7_LUMO_Energy_ev -0.786

PM7_COSMO_Area_square_ang 243.79

PM7_COSMO_Volue_cubic_ang 243.59

PM7_Electron_Affinity_ev 0.786

PM7_Ionization_Energy_ev 9.688

PM7_Energy_Gap_ev 8.902

PM7_Global_Hardness_ev 4.451

PM7_Global_Softness_ev 0.2246686137946529

PM7_Chemical_Potential_ev -5.237

PM7_Electronigativity_ev 5.237

PM7_Back_Donation_Energy_ev -1.11275

PM7_Electrophilicity_ev 3.0808996854639408

OPENEYE_Name allyl (~{E})-3-phenylprop-2-enoate

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

Canonical_SMILES C=CCOC(=O)/C=C/c1ccccc1

InChI 1/C12H12O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h2-9H,1,10H2

InChI_3D 1S/C12H12O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h2-9H,1,10H2/b9-8+

AuxInfo 1/0/N:7,10,1,2,3,4,5,8,9,12,6,11,13,14/E:(4,5)(6,7)/rA:26nCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;w8;d7;s9;s10;d11;s11s12;s1;s2;s3;s4;s5;s7;s7;s8;s9;s10;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,7.5104,0;0,3.0104,0;-.866,3.5104,0;-1.7321,7.0104,0;-.866,4.5104,0;-1.7321,6.0104,0;0,5.0104,0;-1.7321,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.866,8.0104,0;-.433,7.2604,0;.433,3.2604,0;-1.299,3.2604,0;-2.1651,7.2604,0;-1.2321,6.0104,0;-2.2321,6.0104,0;

Duplicates ChEBI191535

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191535.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191535.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191535.sdf

Formula	C₁₂H₁₂O₂
MW	188.23
InChIKey	KCMITHMNVLRGJU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	5
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	3.17
logP	2.429
PSA	26.3
MR	56.572
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.50507
PM7_Total_Energy_ev	-2225.28429
PM7_Electronic_Energy_ev	-11965.50984
PM7_Dipole_Debye	1.8762
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.688
PM7_LUMO_Energy_ev	-0.786
PM7_COSMO_Area_square_ang	243.79
PM7_COSMO_Volue_cubic_ang	243.59
PM7_Electron_Affinity_ev	0.786
PM7_Ionization_Energy_ev	9.688
PM7_Energy_Gap_ev	8.902
PM7_Global_Hardness_ev	4.451
PM7_Global_Softness_ev	0.2246686137946529
PM7_Chemical_Potential_ev	-5.237
PM7_Electronigativity_ev	5.237
PM7_Back_Donation_Energy_ev	-1.11275
PM7_Electrophilicity_ev	3.0808996854639408
OPENEYE_Name	allyl (~{E})-3-phenylprop-2-enoate
SMILES	c1ccc(cc1)C=CC(=O)OCC=C
Canonical_SMILES	C=CCOC(=O)/C=C/c1ccccc1
InChI	1/C12H12O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h2-9H,1,10H2
InChI_3D	1S/C12H12O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h2-9H,1,10H2/b9-8+
AuxInfo	1/0/N:7,10,1,2,3,4,5,8,9,12,6,11,13,14/E:(4,5)(6,7)/rA:26nCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;w8;d7;s9;s10;d11;s11s12;s1;s2;s3;s4;s5;s7;s7;s8;s9;s10;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,7.5104,0;0,3.0104,0;-.866,3.5104,0;-1.7321,7.0104,0;-.866,4.5104,0;-1.7321,6.0104,0;0,5.0104,0;-1.7321,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.866,8.0104,0;-.433,7.2604,0;.433,3.2604,0;-1.299,3.2604,0;-2.1651,7.2604,0;-1.2321,6.0104,0;-2.2321,6.0104,0;
Duplicates	ChEBI191535
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191535.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191535.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191535.sdf