CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179604 (95566)

Formula C₉H₁₈O

MW 142.24

InChIKey TYBCSQFBSWACAA-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 6

Unbranched_Chain 5

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 2.9359

PSA 17.07

MR 45.577

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.08173

PM7_Total_Energy_ev -1644.81077

PM7_Electronic_Energy_ev -8835.42029

PM7_Dipole_Debye 3.08002

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.967

PM7_LUMO_Energy_ev 0.868

PM7_COSMO_Area_square_ang 218.22

PM7_COSMO_Volue_cubic_ang 213.74

PM7_Electron_Affinity_ev -0.868

PM7_Ionization_Energy_ev 9.967

PM7_Energy_Gap_ev 10.835

PM7_Global_Hardness_ev 5.4175

PM7_Global_Softness_ev 0.18458698661744347

PM7_Chemical_Potential_ev -4.5495

PM7_Electronigativity_ev 4.5495

PM7_Back_Donation_Energy_ev -1.354375

PM7_Electrophilicity_ev 1.9102861329026304

OPENEYE_Name nonan-4-one

SMILES C(=O)(CCC)CCCCC

Canonical_SMILES CCCCCC(=O)CCC

InChI 1/C9H18O/c1-3-5-6-8-9(10)7-4-2/h3-8H2,1-2H3

InChI_3D 1S/C9H18O/c1-3-5-6-8-9(10)7-4-2/h3-8H2,1-2H3

AuxInfo 1/0/N:3,2,7,6,9,8,4,5,1,10/rA:28nCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s3;s5;s7s8;d1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;-1.5,-2.5981,0;-2.5,4.3301,0;-.5,-.866,0;-.5,.866,0;-1,-1.7321,0;-2,3.4641,0;-1,1.7321,0;-1.5,2.5981,0;1,0,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.433,1.4821,0;-.567,1.9821,0;-1.067,2.8481,0;-1.933,2.3481,0;

Duplicates ChEBI179604

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179604.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179604.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179604.sdf

Formula	C₉H₁₈O
MW	142.24
InChIKey	TYBCSQFBSWACAA-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	6
Unbranched_Chain	5
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	2.9359
PSA	17.07
MR	45.577
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.08173
PM7_Total_Energy_ev	-1644.81077
PM7_Electronic_Energy_ev	-8835.42029
PM7_Dipole_Debye	3.08002
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.967
PM7_LUMO_Energy_ev	0.868
PM7_COSMO_Area_square_ang	218.22
PM7_COSMO_Volue_cubic_ang	213.74
PM7_Electron_Affinity_ev	-0.868
PM7_Ionization_Energy_ev	9.967
PM7_Energy_Gap_ev	10.835
PM7_Global_Hardness_ev	5.4175
PM7_Global_Softness_ev	0.18458698661744347
PM7_Chemical_Potential_ev	-4.5495
PM7_Electronigativity_ev	4.5495
PM7_Back_Donation_Energy_ev	-1.354375
PM7_Electrophilicity_ev	1.9102861329026304
OPENEYE_Name	nonan-4-one
SMILES	C(=O)(CCC)CCCCC
Canonical_SMILES	CCCCCC(=O)CCC
InChI	1/C9H18O/c1-3-5-6-8-9(10)7-4-2/h3-8H2,1-2H3
InChI_3D	1S/C9H18O/c1-3-5-6-8-9(10)7-4-2/h3-8H2,1-2H3
AuxInfo	1/0/N:3,2,7,6,9,8,4,5,1,10/rA:28nCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s3;s5;s7s8;d1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;-1.5,-2.5981,0;-2.5,4.3301,0;-.5,-.866,0;-.5,.866,0;-1,-1.7321,0;-2,3.4641,0;-1,1.7321,0;-1.5,2.5981,0;1,0,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.433,1.4821,0;-.567,1.9821,0;-1.067,2.8481,0;-1.933,2.3481,0;
Duplicates	ChEBI179604
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179604.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179604.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179604.sdf