CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179616_s0 (95576)

Formula C₉H₁₈O

MW 142.24

InChIKey JKCBSCZEUOCWHW-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 2

Chiral_Centers 1

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 -80.90871

PM7_Total_Energy_ev -1644.73501

PM7_Electronic_Energy_ev -9224.49438

PM7_Dipole_Debye 3.0392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.91

PM7_LUMO_Energy_ev 0.922

PM7_COSMO_Area_square_ang 209.16

PM7_COSMO_Volue_cubic_ang 214.54

PM7_Electron_Affinity_ev -0.922

PM7_Ionization_Energy_ev 9.91

PM7_Energy_Gap_ev 10.832

PM7_Global_Hardness_ev 5.416

PM7_Global_Softness_ev 0.18463810930576072

PM7_Chemical_Potential_ev -4.494

PM7_Electronigativity_ev 4.494

PM7_Back_Donation_Energy_ev -1.354

PM7_Electrophilicity_ev 1.864478951255539

OPENEYE_Name (6~{R})-6-methyloctan-3-one

SMILES C(=O)(CC)CCC(C)CC

Canonical_SMILES CC[C@H](CCC(=O)CC)C

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

InChI_3D 1S/C9H18O/c1-4-8(3)6-7-9(10)5-2/h8H,4-7H2,1-3H3/t8-/m1/s1

AuxInfo 1/0/N:3,2,4,7,5,8,6,9,1,10/rA:28cCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1;s3;s6;s4s7s8;d1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;/rC:;-1,-1.7321,0;-2.5,4.3301,0;-.634,3.0981,0;-.5,-.866,0;-.5,.866,0;-2,3.4641,0;-1,1.7321,0;-1.5,2.5981,0;1,0,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-.384,2.6651,0;-.884,3.5311,0;-.201,3.3481,0;-.933,-.616,0;-.067,-1.116,0;-.933,.616,0;-.067,1.116,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.433,1.4821,0;-.567,1.9821,0;-1.933,2.3481,0;

Duplicates ChEBI179616_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179616_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179616_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179616_s0.sdf

Formula	C₉H₁₈O
MW	142.24
InChIKey	JKCBSCZEUOCWHW-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	2
Chiral_Centers	1
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	-80.90871
PM7_Total_Energy_ev	-1644.73501
PM7_Electronic_Energy_ev	-9224.49438
PM7_Dipole_Debye	3.0392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.91
PM7_LUMO_Energy_ev	0.922
PM7_COSMO_Area_square_ang	209.16
PM7_COSMO_Volue_cubic_ang	214.54
PM7_Electron_Affinity_ev	-0.922
PM7_Ionization_Energy_ev	9.91
PM7_Energy_Gap_ev	10.832
PM7_Global_Hardness_ev	5.416
PM7_Global_Softness_ev	0.18463810930576072
PM7_Chemical_Potential_ev	-4.494
PM7_Electronigativity_ev	4.494
PM7_Back_Donation_Energy_ev	-1.354
PM7_Electrophilicity_ev	1.864478951255539
OPENEYE_Name	(6~{R})-6-methyloctan-3-one
SMILES	C(=O)(CC)CCC(C)CC
Canonical_SMILES	CC[C@H](CCC(=O)CC)C
InChI	1/C9H18O/c1-4-8(3)6-7-9(10)5-2/h8H,4-7H2,1-3H3
InChI_3D	1S/C9H18O/c1-4-8(3)6-7-9(10)5-2/h8H,4-7H2,1-3H3/t8-/m1/s1
AuxInfo	1/0/N:3,2,4,7,5,8,6,9,1,10/rA:28cCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1;s3;s6;s4s7s8;d1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;/rC:;-1,-1.7321,0;-2.5,4.3301,0;-.634,3.0981,0;-.5,-.866,0;-.5,.866,0;-2,3.4641,0;-1,1.7321,0;-1.5,2.5981,0;1,0,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-.384,2.6651,0;-.884,3.5311,0;-.201,3.3481,0;-.933,-.616,0;-.067,-1.116,0;-.933,.616,0;-.067,1.116,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.433,1.4821,0;-.567,1.9821,0;-1.933,2.3481,0;
Duplicates	ChEBI179616_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179616_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179616_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179616_s0.sdf