CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7610 (3405)

Formula C₉H₁₄O

MW 138.21

InChIKey HZYHMHHBBBSGHB-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 5

Unbranched_Chain 10

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 2.08

logP 2.4879

PSA 17.07

MR 44.629

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.78778

PM7_Total_Energy_ev -1588.93508

PM7_Electronic_Energy_ev -8070.97243

PM7_Dipole_Debye 4.25815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.872

PM7_LUMO_Energy_ev -0.293

PM7_COSMO_Area_square_ang 201.64

PM7_COSMO_Volue_cubic_ang 207.03

PM7_Electron_Affinity_ev 0.293

PM7_Ionization_Energy_ev 9.872

PM7_Energy_Gap_ev 9.579

PM7_Global_Hardness_ev 4.7895

PM7_Global_Softness_ev 0.20879006159306818

PM7_Chemical_Potential_ev -5.0825

PM7_Electronigativity_ev 5.0825

PM7_Back_Donation_Energy_ev -1.197375

PM7_Electrophilicity_ev 2.696712208998852

OPENEYE_Name (2~{E},6~{Z})-nona-2,6-dienal

SMILES C(=CCCC=CCC)C=O

Canonical_SMILES CC/C=CCC/C=C/C=O

InChI 1/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-9H,2,5-6H2,1H3

InChI_3D 1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-9H,2,5-6H2,1H3/b4-3-,8-7+

AuxInfo 1/0/N:6,8,3,4,9,7,2,1,5,10/rA:24nCCCCCCCCCOHHHHHHHHHHHHHH/rB:w1;;w3;s1;;s2;s3s6;s4s7;d5;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;-.5,-.866,0;.5,-4.3301,0;1,-3.4641,0;-.5,.866,0;.134,-5.6962,0;0,-1.7321,0;1,-5.1962,0;.5,-2.5981,0;-1.5,.866,0;.5,0,0;-1,-.866,0;0,-4.3301,0;1.5,-3.4641,0;-.25,1.299,0;.384,-6.1292,0;-.116,-5.2631,0;-.299,-5.9462,0;.433,-1.4821,0;-.433,-1.9821,0;1.433,-4.9462,0;1.25,-5.6292,0;.067,-2.8481,0;.933,-2.3481,0;

Duplicates ChEBI7610;ChEBI80444_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7610.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7610.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7610.sdf

Formula	C₉H₁₄O
MW	138.21
InChIKey	HZYHMHHBBBSGHB-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	5
Unbranched_Chain	10
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	2.08
logP	2.4879
PSA	17.07
MR	44.629
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.78778
PM7_Total_Energy_ev	-1588.93508
PM7_Electronic_Energy_ev	-8070.97243
PM7_Dipole_Debye	4.25815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.872
PM7_LUMO_Energy_ev	-0.293
PM7_COSMO_Area_square_ang	201.64
PM7_COSMO_Volue_cubic_ang	207.03
PM7_Electron_Affinity_ev	0.293
PM7_Ionization_Energy_ev	9.872
PM7_Energy_Gap_ev	9.579
PM7_Global_Hardness_ev	4.7895
PM7_Global_Softness_ev	0.20879006159306818
PM7_Chemical_Potential_ev	-5.0825
PM7_Electronigativity_ev	5.0825
PM7_Back_Donation_Energy_ev	-1.197375
PM7_Electrophilicity_ev	2.696712208998852
OPENEYE_Name	(2~{E},6~{Z})-nona-2,6-dienal
SMILES	C(=CCCC=CCC)C=O
Canonical_SMILES	CC/C=CCC/C=C/C=O
InChI	1/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-9H,2,5-6H2,1H3
InChI_3D	1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-9H,2,5-6H2,1H3/b4-3-,8-7+
AuxInfo	1/0/N:6,8,3,4,9,7,2,1,5,10/rA:24nCCCCCCCCCOHHHHHHHHHHHHHH/rB:w1;;w3;s1;;s2;s3s6;s4s7;d5;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;-.5,-.866,0;.5,-4.3301,0;1,-3.4641,0;-.5,.866,0;.134,-5.6962,0;0,-1.7321,0;1,-5.1962,0;.5,-2.5981,0;-1.5,.866,0;.5,0,0;-1,-.866,0;0,-4.3301,0;1.5,-3.4641,0;-.25,1.299,0;.384,-6.1292,0;-.116,-5.2631,0;-.299,-5.9462,0;.433,-1.4821,0;-.433,-1.9821,0;1.433,-4.9462,0;1.25,-5.6292,0;.067,-2.8481,0;.933,-2.3481,0;
Duplicates	ChEBI7610;ChEBI80444_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7610.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7610.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7610.sdf