CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179605 (95567)

Formula C₉H₁₈O

MW 142.24

InChIKey IYTXKIXETAELAV-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 6

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 -81.81325

PM7_Total_Energy_ev -1644.79982

PM7_Electronic_Energy_ev -8808.35618

PM7_Dipole_Debye 2.99863

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.954

PM7_LUMO_Energy_ev 0.88

PM7_COSMO_Area_square_ang 218.28

PM7_COSMO_Volue_cubic_ang 213.97

PM7_Electron_Affinity_ev -0.88

PM7_Ionization_Energy_ev 9.954

PM7_Energy_Gap_ev 10.834

PM7_Global_Hardness_ev 5.417

PM7_Global_Softness_ev 0.1846040243677312

PM7_Chemical_Potential_ev -4.537

PM7_Electronigativity_ev 4.537

PM7_Back_Donation_Energy_ev -1.35425

PM7_Electrophilicity_ev 1.8999786782351855

OPENEYE_Name nonan-3-one

SMILES C(=O)(CC)CCCCCC

Canonical_SMILES CCCCCCC(=O)CC

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

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

AuxInfo 1/0/N:3,2,6,4,8,9,7,5,1,10/rA:28nCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s3;s5;s6;s7s8;d1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;-1,-1.7321,0;-3,5.1962,0;-.5,-.866,0;-.5,.866,0;-2.5,4.3301,0;-1,1.7321,0;-2,3.4641,0;-1.5,2.5981,0;1,0,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-.933,-.616,0;-.067,-1.116,0;-.933,.616,0;-.067,1.116,0;-2.933,4.0801,0;-2.067,4.5801,0;-.567,1.9821,0;-1.433,1.4821,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.067,2.8481,0;-1.933,2.3481,0;

Duplicates ChEBI179605

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179605.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179605.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179605.sdf

Formula	C₉H₁₈O
MW	142.24
InChIKey	IYTXKIXETAELAV-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	6
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	-81.81325
PM7_Total_Energy_ev	-1644.79982
PM7_Electronic_Energy_ev	-8808.35618
PM7_Dipole_Debye	2.99863
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.954
PM7_LUMO_Energy_ev	0.88
PM7_COSMO_Area_square_ang	218.28
PM7_COSMO_Volue_cubic_ang	213.97
PM7_Electron_Affinity_ev	-0.88
PM7_Ionization_Energy_ev	9.954
PM7_Energy_Gap_ev	10.834
PM7_Global_Hardness_ev	5.417
PM7_Global_Softness_ev	0.1846040243677312
PM7_Chemical_Potential_ev	-4.537
PM7_Electronigativity_ev	4.537
PM7_Back_Donation_Energy_ev	-1.35425
PM7_Electrophilicity_ev	1.8999786782351855
OPENEYE_Name	nonan-3-one
SMILES	C(=O)(CC)CCCCCC
Canonical_SMILES	CCCCCCC(=O)CC
InChI	1/C9H18O/c1-3-5-6-7-8-9(10)4-2/h3-8H2,1-2H3
InChI_3D	1S/C9H18O/c1-3-5-6-7-8-9(10)4-2/h3-8H2,1-2H3
AuxInfo	1/0/N:3,2,6,4,8,9,7,5,1,10/rA:28nCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s3;s5;s6;s7s8;d1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;-1,-1.7321,0;-3,5.1962,0;-.5,-.866,0;-.5,.866,0;-2.5,4.3301,0;-1,1.7321,0;-2,3.4641,0;-1.5,2.5981,0;1,0,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-.933,-.616,0;-.067,-1.116,0;-.933,.616,0;-.067,1.116,0;-2.933,4.0801,0;-2.067,4.5801,0;-.567,1.9821,0;-1.433,1.4821,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.067,2.8481,0;-1.933,2.3481,0;
Duplicates	ChEBI179605
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179605.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179605.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179605.sdf