CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195227 (108394)

Formula C₁₀H₁₈O

MW 154.25

InChIKey DGJAEYIZIUUWSJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 7

Unbranched_Chain 11

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 2.95

logP 3.102

PSA 17.07

MR 49.91

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.93023

PM7_Total_Energy_ev -1766.71253

PM7_Electronic_Energy_ev -9615.70092

PM7_Dipole_Debye 2.87958

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.589

PM7_LUMO_Energy_ev 0.633

PM7_COSMO_Area_square_ang 232.66

PM7_COSMO_Volue_cubic_ang 231.88

PM7_Electron_Affinity_ev -0.633

PM7_Ionization_Energy_ev 9.589

PM7_Energy_Gap_ev 10.222

PM7_Global_Hardness_ev 5.111

PM7_Global_Softness_ev 0.19565642731363725

PM7_Chemical_Potential_ev -4.478

PM7_Electronigativity_ev 4.478

PM7_Back_Donation_Energy_ev -1.27775

PM7_Electrophilicity_ev 1.961698689101937

OPENEYE_Name (~{E})-dec-8-enal

SMILES C(=CCCCCCCC=O)C

Canonical_SMILES O=CCCCCCC/C=C/C

InChI 1/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h2-3,10H,4-9H2,1H3

InChI_3D 1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h2-3,10H,4-9H2,1H3/b3-2+

AuxInfo 1/0/N:4,1,2,5,7,9,10,8,6,3,11/rA:29nCCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s2;s3;s5;s6;s7;s8s9;d3;s1;s2;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-.5,-.866,0;3,-6.9282,0;-.5,.866,0;0,-1.7321,0;2.5,-6.0622,0;.5,-2.5981,0;2,-5.1962,0;1,-3.4641,0;1.5,-4.3301,0;2.5,-7.7942,0;.5,0,0;-1,-.866,0;3.5,-6.9282,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;2.067,-6.3122,0;2.933,-5.8122,0;.933,-2.3481,0;.067,-2.8481,0;1.567,-5.4462,0;2.433,-4.9462,0;1.433,-3.2141,0;.567,-3.7141,0;1.067,-4.5801,0;1.933,-4.0801,0;

Duplicates ChEBI195227;ChEBI195228

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195227.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195227.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195227.sdf

Formula	C₁₀H₁₈O
MW	154.25
InChIKey	DGJAEYIZIUUWSJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	7
Unbranched_Chain	11
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	2.95
logP	3.102
PSA	17.07
MR	49.91
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.93023
PM7_Total_Energy_ev	-1766.71253
PM7_Electronic_Energy_ev	-9615.70092
PM7_Dipole_Debye	2.87958
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.589
PM7_LUMO_Energy_ev	0.633
PM7_COSMO_Area_square_ang	232.66
PM7_COSMO_Volue_cubic_ang	231.88
PM7_Electron_Affinity_ev	-0.633
PM7_Ionization_Energy_ev	9.589
PM7_Energy_Gap_ev	10.222
PM7_Global_Hardness_ev	5.111
PM7_Global_Softness_ev	0.19565642731363725
PM7_Chemical_Potential_ev	-4.478
PM7_Electronigativity_ev	4.478
PM7_Back_Donation_Energy_ev	-1.27775
PM7_Electrophilicity_ev	1.961698689101937
OPENEYE_Name	(~{E})-dec-8-enal
SMILES	C(=CCCCCCCC=O)C
Canonical_SMILES	O=CCCCCCC/C=C/C
InChI	1/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h2-3,10H,4-9H2,1H3
InChI_3D	1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h2-3,10H,4-9H2,1H3/b3-2+
AuxInfo	1/0/N:4,1,2,5,7,9,10,8,6,3,11/rA:29nCCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s2;s3;s5;s6;s7;s8s9;d3;s1;s2;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-.5,-.866,0;3,-6.9282,0;-.5,.866,0;0,-1.7321,0;2.5,-6.0622,0;.5,-2.5981,0;2,-5.1962,0;1,-3.4641,0;1.5,-4.3301,0;2.5,-7.7942,0;.5,0,0;-1,-.866,0;3.5,-6.9282,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;2.067,-6.3122,0;2.933,-5.8122,0;.933,-2.3481,0;.067,-2.8481,0;1.567,-5.4462,0;2.433,-4.9462,0;1.433,-3.2141,0;.567,-3.7141,0;1.067,-4.5801,0;1.933,-4.0801,0;
Duplicates	ChEBI195227;ChEBI195228
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195227.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195227.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195227.sdf