CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180245 (96134)

Formula C₁₀H₁₈O₂

MW 170.25

InChIKey WIOUGFYMCDRKCA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 7

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.65

logP 2.505

PSA 34.14

MR 50.584

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.41438

PM7_Total_Energy_ev -2062.59155

PM7_Electronic_Energy_ev -11187.71568

PM7_Dipole_Debye 0.29686

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.982

PM7_LUMO_Energy_ev -0.749

PM7_COSMO_Area_square_ang 242.01

PM7_COSMO_Volue_cubic_ang 240.89

PM7_Electron_Affinity_ev 0.749

PM7_Ionization_Energy_ev 9.982

PM7_Energy_Gap_ev 9.233

PM7_Global_Hardness_ev 4.6165

PM7_Global_Softness_ev 0.21661431820643345

PM7_Chemical_Potential_ev -5.3655

PM7_Electronigativity_ev 5.3655

PM7_Back_Donation_Energy_ev -1.154125

PM7_Electrophilicity_ev 3.118010424564064

OPENEYE_Name decane-2,3-dione

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

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

InChI 1/C10H18O2/c1-3-4-5-6-7-8-10(12)9(2)11/h3-8H2,1-2H3

InChI_3D 1S/C10H18O2/c1-3-4-5-6-7-8-10(12)9(2)11/h3-8H2,1-2H3

AuxInfo 1/0/N:4,3,6,8,10,9,7,5,1,2,11,12/rA:30nCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s2;s4;s5;s6;s7;s8s9;d1;d2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-.5,-.866,0;-.5,.866,0;3,-6.9282,0;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;1,0,0;-1.5,-.866,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;3.433,-6.6782,0;2.567,-7.1782,0;3.25,-7.3612,0;.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 ChEBI180245

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180245.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180245.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180245.sdf

Formula	C₁₀H₁₈O₂
MW	170.25
InChIKey	WIOUGFYMCDRKCA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	7
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.65
logP	2.505
PSA	34.14
MR	50.584
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.41438
PM7_Total_Energy_ev	-2062.59155
PM7_Electronic_Energy_ev	-11187.71568
PM7_Dipole_Debye	0.29686
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.982
PM7_LUMO_Energy_ev	-0.749
PM7_COSMO_Area_square_ang	242.01
PM7_COSMO_Volue_cubic_ang	240.89
PM7_Electron_Affinity_ev	0.749
PM7_Ionization_Energy_ev	9.982
PM7_Energy_Gap_ev	9.233
PM7_Global_Hardness_ev	4.6165
PM7_Global_Softness_ev	0.21661431820643345
PM7_Chemical_Potential_ev	-5.3655
PM7_Electronigativity_ev	5.3655
PM7_Back_Donation_Energy_ev	-1.154125
PM7_Electrophilicity_ev	3.118010424564064
OPENEYE_Name	decane-2,3-dione
SMILES	C(=O)(C(=O)CCCCCCC)C
Canonical_SMILES	CCCCCCCC(=O)C(=O)C
InChI	1/C10H18O2/c1-3-4-5-6-7-8-10(12)9(2)11/h3-8H2,1-2H3
InChI_3D	1S/C10H18O2/c1-3-4-5-6-7-8-10(12)9(2)11/h3-8H2,1-2H3
AuxInfo	1/0/N:4,3,6,8,10,9,7,5,1,2,11,12/rA:30nCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s2;s4;s5;s6;s7;s8s9;d1;d2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-.5,-.866,0;-.5,.866,0;3,-6.9282,0;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;1,0,0;-1.5,-.866,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;3.433,-6.6782,0;2.567,-7.1782,0;3.25,-7.3612,0;.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	ChEBI180245
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180245.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180245.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180245.sdf