CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179613 (95573)

Formula C₉H₁₈O

MW 142.24

InChIKey ICSKJDZASFIJQK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 5

Unbranched_Chain 4

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 2.71

logP 2.7918

PSA 17.07

MR 45.577

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.69063

PM7_Total_Energy_ev -1644.82672

PM7_Electronic_Energy_ev -9056.0939

PM7_Dipole_Debye 3.02115

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.921

PM7_LUMO_Energy_ev 0.908

PM7_COSMO_Area_square_ang 213.97

PM7_COSMO_Volue_cubic_ang 214.55

PM7_Electron_Affinity_ev -0.908

PM7_Ionization_Energy_ev 9.921

PM7_Energy_Gap_ev 10.829

PM7_Global_Hardness_ev 5.4145

PM7_Global_Softness_ev 0.1846892603195124

PM7_Chemical_Potential_ev -4.5065

PM7_Electronigativity_ev 4.5065

PM7_Back_Donation_Energy_ev -1.353625

PM7_Electrophilicity_ev 1.8753848231600332

OPENEYE_Name 2-methyloctan-4-one

SMILES C(=O)(CCCC)CC(C)C

Canonical_SMILES CCCCC(=O)CC(C)C

InChI 1/C9H18O/c1-4-5-6-9(10)7-8(2)3/h8H,4-7H2,1-3H3

InChI_3D 1S/C9H18O/c1-4-5-6-9(10)7-8(2)3/h8H,4-7H2,1-3H3

AuxInfo 1/0/N:2,3,4,7,8,5,6,9,1,10/E:(2,3)/rA:28nCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s5s7;s3s4s6;d1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;/rC:;-2,-3.4641,0;-.134,2.2321,0;-1.5,2.5981,0;-.5,-.866,0;-.5,.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-1,1.7321,0;1,0,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-.384,2.6651,0;.116,1.799,0;.299,2.4821,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-.067,-1.116,0;-.933,-.616,0;-.067,1.116,0;-.933,.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.433,1.4821,0;

Duplicates ChEBI179613

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179613.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179613.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179613.sdf

Formula	C₉H₁₈O
MW	142.24
InChIKey	ICSKJDZASFIJQK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	5
Unbranched_Chain	4
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	2.71
logP	2.7918
PSA	17.07
MR	45.577
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.69063
PM7_Total_Energy_ev	-1644.82672
PM7_Electronic_Energy_ev	-9056.0939
PM7_Dipole_Debye	3.02115
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.921
PM7_LUMO_Energy_ev	0.908
PM7_COSMO_Area_square_ang	213.97
PM7_COSMO_Volue_cubic_ang	214.55
PM7_Electron_Affinity_ev	-0.908
PM7_Ionization_Energy_ev	9.921
PM7_Energy_Gap_ev	10.829
PM7_Global_Hardness_ev	5.4145
PM7_Global_Softness_ev	0.1846892603195124
PM7_Chemical_Potential_ev	-4.5065
PM7_Electronigativity_ev	4.5065
PM7_Back_Donation_Energy_ev	-1.353625
PM7_Electrophilicity_ev	1.8753848231600332
OPENEYE_Name	2-methyloctan-4-one
SMILES	C(=O)(CCCC)CC(C)C
Canonical_SMILES	CCCCC(=O)CC(C)C
InChI	1/C9H18O/c1-4-5-6-9(10)7-8(2)3/h8H,4-7H2,1-3H3
InChI_3D	1S/C9H18O/c1-4-5-6-9(10)7-8(2)3/h8H,4-7H2,1-3H3
AuxInfo	1/0/N:2,3,4,7,8,5,6,9,1,10/E:(2,3)/rA:28nCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s5s7;s3s4s6;d1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;/rC:;-2,-3.4641,0;-.134,2.2321,0;-1.5,2.5981,0;-.5,-.866,0;-.5,.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-1,1.7321,0;1,0,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-.384,2.6651,0;.116,1.799,0;.299,2.4821,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-.067,-1.116,0;-.933,-.616,0;-.067,1.116,0;-.933,.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.433,1.4821,0;
Duplicates	ChEBI179613
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179613.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179613.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179613.sdf