CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188775 (103065)

Formula C₁₁H₁₂O

MW 160.22

InChIKey YPAJRUMMODCONM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.78

logP 2.6789

PSA 17.07

MR 51.154

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.7427

PM7_Total_Energy_ev -1807.54571

PM7_Electronic_Energy_ev -9823.16888

PM7_Dipole_Debye 3.84453

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.398

PM7_LUMO_Energy_ev -0.462

PM7_COSMO_Area_square_ang 210.02

PM7_COSMO_Volue_cubic_ang 215.56

PM7_Electron_Affinity_ev 0.462

PM7_Ionization_Energy_ev 9.398

PM7_Energy_Gap_ev 8.936

PM7_Global_Hardness_ev 4.468

PM7_Global_Softness_ev 0.22381378692927484

PM7_Chemical_Potential_ev -4.93

PM7_Electronigativity_ev 4.93

PM7_Back_Donation_Energy_ev -1.117

PM7_Electrophilicity_ev 2.719885854968666

OPENEYE_Name (~{Z})-2-phenylpent-2-enal

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

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

InChI 1/C11H12O/c1-2-6-11(9-12)10-7-4-3-5-8-10/h3-9H,2H2,1H3

InChI_3D 1S/C11H12O/c1-2-6-11(9-12)10-7-4-3-5-8-10/h3-9H,2H2,1H3/b11-6+

AuxInfo 1/0/N:10,11,1,2,3,7,4,5,8,6,9,12/E:(4,5)(7,8)/rA:24nCCCCCCCCCCCOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6w7s8;;s7s10;d8;s1;s2;s3;s4;s5;s7;s8;s10;s10;s10;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;.866,3.5104,0;0,3.0104,0;-.866,5.5104,0;-.866,4.5104,0;.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,3.2604,0;1.299,3.2604,0;-1.366,5.5104,0;-.366,5.5104,0;-.866,6.0104,0;-1.366,4.5104,0;-.366,4.5104,0;

Duplicates ChEBI188775

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188775.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188775.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188775.sdf

Formula	C₁₁H₁₂O
MW	160.22
InChIKey	YPAJRUMMODCONM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.78
logP	2.6789
PSA	17.07
MR	51.154
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.7427
PM7_Total_Energy_ev	-1807.54571
PM7_Electronic_Energy_ev	-9823.16888
PM7_Dipole_Debye	3.84453
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.398
PM7_LUMO_Energy_ev	-0.462
PM7_COSMO_Area_square_ang	210.02
PM7_COSMO_Volue_cubic_ang	215.56
PM7_Electron_Affinity_ev	0.462
PM7_Ionization_Energy_ev	9.398
PM7_Energy_Gap_ev	8.936
PM7_Global_Hardness_ev	4.468
PM7_Global_Softness_ev	0.22381378692927484
PM7_Chemical_Potential_ev	-4.93
PM7_Electronigativity_ev	4.93
PM7_Back_Donation_Energy_ev	-1.117
PM7_Electrophilicity_ev	2.719885854968666
OPENEYE_Name	(~{Z})-2-phenylpent-2-enal
SMILES	c1ccc(cc1)C(=CCC)C=O
Canonical_SMILES	CC/C=C(/c1ccccc1)C=O
InChI	1/C11H12O/c1-2-6-11(9-12)10-7-4-3-5-8-10/h3-9H,2H2,1H3
InChI_3D	1S/C11H12O/c1-2-6-11(9-12)10-7-4-3-5-8-10/h3-9H,2H2,1H3/b11-6+
AuxInfo	1/0/N:10,11,1,2,3,7,4,5,8,6,9,12/E:(4,5)(7,8)/rA:24nCCCCCCCCCCCOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6w7s8;;s7s10;d8;s1;s2;s3;s4;s5;s7;s8;s10;s10;s10;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;.866,3.5104,0;0,3.0104,0;-.866,5.5104,0;-.866,4.5104,0;.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,3.2604,0;1.299,3.2604,0;-1.366,5.5104,0;-.366,5.5104,0;-.866,6.0104,0;-1.366,4.5104,0;-.366,4.5104,0;
Duplicates	ChEBI188775
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188775.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188775.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188775.sdf