CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35572 (11563)

Formula C₉H₁₄O

MW 138.21

InChIKey MTZWHHIREPJPTG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 1

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 1.85

logP 2.4879

PSA 17.07

MR 44.629

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.57154

PM7_Total_Energy_ev -1589.7747

PM7_Electronic_Energy_ev -8200.66932

PM7_Dipole_Debye 2.17432

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.612

PM7_LUMO_Energy_ev 0.042

PM7_COSMO_Area_square_ang 201.4

PM7_COSMO_Volue_cubic_ang 199.28

PM7_Electron_Affinity_ev -0.042

PM7_Ionization_Energy_ev 9.612

PM7_Energy_Gap_ev 9.654

PM7_Global_Hardness_ev 4.827

PM7_Global_Softness_ev 0.20716801325875284

PM7_Chemical_Potential_ev -4.785

PM7_Electronigativity_ev 4.785

PM7_Back_Donation_Energy_ev -1.20675

PM7_Electrophilicity_ev 2.3716827221876944

OPENEYE_Name 2,6-dimethylhepta-2,5-dien-4-one

SMILES C(=C(C)C)C(=O)C=C(C)C

Canonical_SMILES O=C(C=C(C)C)C=C(C)C

InChI 1/C9H14O/c1-7(2)5-9(10)6-8(3)4/h5-6H,1-4H3

InChI_3D 1S/C9H14O/c1-7(2)5-9(10)6-8(3)4/h5-6H,1-4H3

AuxInfo 1/0/N:6,7,8,9,1,2,3,4,5,10/E:(1,2,3,4)(5,6)(7,8)/rA:24nCCCCCCCCCOHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;s3;s3;s4;s4;d5;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;0,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-.5,.866,0;0,-1.7321,0;-1.5,-.866,0;0,3.4641,0;-1.5,2.5981,0;-1.5,.866,0;.5,0,0;.5,1.7321,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-.433,3.7141,0;.433,3.2141,0;.25,3.8971,0;-1.5,3.0981,0;-1.5,2.0981,0;-2,2.5981,0;

Duplicates ChEBI35572

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35572.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35572.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35572.sdf

Formula	C₉H₁₄O
MW	138.21
InChIKey	MTZWHHIREPJPTG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	1
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	1.85
logP	2.4879
PSA	17.07
MR	44.629
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.57154
PM7_Total_Energy_ev	-1589.7747
PM7_Electronic_Energy_ev	-8200.66932
PM7_Dipole_Debye	2.17432
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.612
PM7_LUMO_Energy_ev	0.042
PM7_COSMO_Area_square_ang	201.4
PM7_COSMO_Volue_cubic_ang	199.28
PM7_Electron_Affinity_ev	-0.042
PM7_Ionization_Energy_ev	9.612
PM7_Energy_Gap_ev	9.654
PM7_Global_Hardness_ev	4.827
PM7_Global_Softness_ev	0.20716801325875284
PM7_Chemical_Potential_ev	-4.785
PM7_Electronigativity_ev	4.785
PM7_Back_Donation_Energy_ev	-1.20675
PM7_Electrophilicity_ev	2.3716827221876944
OPENEYE_Name	2,6-dimethylhepta-2,5-dien-4-one
SMILES	C(=C(C)C)C(=O)C=C(C)C
Canonical_SMILES	O=C(C=C(C)C)C=C(C)C
InChI	1/C9H14O/c1-7(2)5-9(10)6-8(3)4/h5-6H,1-4H3
InChI_3D	1S/C9H14O/c1-7(2)5-9(10)6-8(3)4/h5-6H,1-4H3
AuxInfo	1/0/N:6,7,8,9,1,2,3,4,5,10/E:(1,2,3,4)(5,6)(7,8)/rA:24nCCCCCCCCCOHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;s3;s3;s4;s4;d5;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;0,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-.5,.866,0;0,-1.7321,0;-1.5,-.866,0;0,3.4641,0;-1.5,2.5981,0;-1.5,.866,0;.5,0,0;.5,1.7321,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-.433,3.7141,0;.433,3.2141,0;.25,3.8971,0;-1.5,3.0981,0;-1.5,2.0981,0;-2,2.5981,0;
Duplicates	ChEBI35572
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35572.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35572.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35572.sdf