CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16980 (6048)

Formula C₁₀H₁₆O

MW 152.24

InChIKey WTEVQBCEXWBHNA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 4

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 1.83

logP 2.878

PSA 17.07

MR 49.436

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.39513

PM7_Total_Energy_ev -1739.2851

PM7_Electronic_Energy_ev -9684.31283

PM7_Dipole_Debye 4.69697

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.45

PM7_LUMO_Energy_ev -0.08

PM7_COSMO_Area_square_ang 211.2

PM7_COSMO_Volue_cubic_ang 223.6

PM7_Electron_Affinity_ev 0.08

PM7_Ionization_Energy_ev 9.45

PM7_Energy_Gap_ev 9.37

PM7_Global_Hardness_ev 4.685

PM7_Global_Softness_ev 0.21344717182497333

PM7_Chemical_Potential_ev -4.765

PM7_Electronigativity_ev 4.765

PM7_Back_Donation_Energy_ev -1.17125

PM7_Electrophilicity_ev 2.42318303094984

OPENEYE_Name (2~{E})-3,7-dimethylocta-2,6-dienal

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

Canonical_SMILES O=C/C=C(/CCC=C(C)C)C

InChI 1/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3

InChI_3D 1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+

AuxInfo 1/0/N:7,8,6,9,2,10,1,3,5,4,11/E:(1,2)/rA:27nCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:;s1;w1;d2;s4;s5;s5;s2;s4s9;d3;s1;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:;-3.5,.866,0;-.5,-.866,0;-.5,.866,0;-4,1.7321,0;0,1.7321,0;-5,1.7321,0;-3.5,2.5981,0;-2.5,.866,0;-1.5,.866,0;-1.5,-.866,0;.5,0,0;-3.75,.433,0;-.25,-1.299,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-5,1.2321,0;-5,2.2321,0;-5.5,1.7321,0;-3.933,2.8481,0;-3.067,2.3481,0;-3.25,3.0311,0;-2.5,.366,0;-2.5,1.366,0;-1.5,1.366,0;-1.5,.366,0;

Duplicates ChEBI16980;ChEBI23316;ChEBI29020;ChEBI137934;ChEBI171914_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16980.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16980.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16980.sdf

Formula	C₁₀H₁₆O
MW	152.24
InChIKey	WTEVQBCEXWBHNA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	4
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	1.83
logP	2.878
PSA	17.07
MR	49.436
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.39513
PM7_Total_Energy_ev	-1739.2851
PM7_Electronic_Energy_ev	-9684.31283
PM7_Dipole_Debye	4.69697
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.45
PM7_LUMO_Energy_ev	-0.08
PM7_COSMO_Area_square_ang	211.2
PM7_COSMO_Volue_cubic_ang	223.6
PM7_Electron_Affinity_ev	0.08
PM7_Ionization_Energy_ev	9.45
PM7_Energy_Gap_ev	9.37
PM7_Global_Hardness_ev	4.685
PM7_Global_Softness_ev	0.21344717182497333
PM7_Chemical_Potential_ev	-4.765
PM7_Electronigativity_ev	4.765
PM7_Back_Donation_Energy_ev	-1.17125
PM7_Electrophilicity_ev	2.42318303094984
OPENEYE_Name	(2~{E})-3,7-dimethylocta-2,6-dienal
SMILES	C(=C(C)CCC=C(C)C)C=O
Canonical_SMILES	O=C/C=C(/CCC=C(C)C)C
InChI	1/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3
InChI_3D	1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+
AuxInfo	1/0/N:7,8,6,9,2,10,1,3,5,4,11/E:(1,2)/rA:27nCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:;s1;w1;d2;s4;s5;s5;s2;s4s9;d3;s1;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:;-3.5,.866,0;-.5,-.866,0;-.5,.866,0;-4,1.7321,0;0,1.7321,0;-5,1.7321,0;-3.5,2.5981,0;-2.5,.866,0;-1.5,.866,0;-1.5,-.866,0;.5,0,0;-3.75,.433,0;-.25,-1.299,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-5,1.2321,0;-5,2.2321,0;-5.5,1.7321,0;-3.933,2.8481,0;-3.067,2.3481,0;-3.25,3.0311,0;-2.5,.366,0;-2.5,1.366,0;-1.5,1.366,0;-1.5,.366,0;
Duplicates	ChEBI16980;ChEBI23316;ChEBI29020;ChEBI137934;ChEBI171914_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16980.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16980.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16980.sdf