CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189087 (103339)

Formula C₉H₁₈O

MW 142.24

InChIKey VVCKMVBQLNBXOE-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 2

Unbranched_Chain 1

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 2.84

logP 2.6477

PSA 17.07

MR 45.057

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.97417

PM7_Total_Energy_ev -1644.6584

PM7_Electronic_Energy_ev -9928.71158

PM7_Dipole_Debye 3.20407

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.732

PM7_LUMO_Energy_ev 0.952

PM7_COSMO_Area_square_ang 188.42

PM7_COSMO_Volue_cubic_ang 213.4

PM7_Electron_Affinity_ev -0.952

PM7_Ionization_Energy_ev 9.732

PM7_Energy_Gap_ev 10.684

PM7_Global_Hardness_ev 5.342

PM7_Global_Softness_ev 0.18719580681392736

PM7_Chemical_Potential_ev -4.39

PM7_Electronigativity_ev 4.39

PM7_Back_Donation_Energy_ev -1.3355

PM7_Electrophilicity_ev 1.8038281542493448

OPENEYE_Name 3,3,4,4-tetramethylpentan-2-one

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

Canonical_SMILES CC(=O)C(C(C)(C)C)(C)C

InChI 1/C9H18O/c1-7(10)9(5,6)8(2,3)4/h1-6H3

InChI_3D 1S/C9H18O/c1-7(10)9(5,6)8(2,3)4/h1-6H3

AuxInfo 1/0/N:2,5,6,7,3,4,1,9,8,10/E:(2,3,4)(5,6)/rA:28nCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;s1s3s4;s5s6s7s8;d1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;-.5,-.866,0;.366,1.366,0;-1.366,.366,0;-1.5,2.5981,0;-1.866,1.2321,0;-.134,2.2321,0;-.5,.866,0;-1,1.7321,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.116,1.799,0;.799,1.616,0;.616,.933,0;-1.616,.799,0;-1.116,-.067,0;-1.799,.116,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-1.616,.799,0;-2.116,1.6651,0;-2.299,.9821,0;.116,1.799,0;.299,2.4821,0;-.384,2.6651,0;

Duplicates ChEBI189087

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189087.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189087.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189087.sdf

Formula	C₉H₁₈O
MW	142.24
InChIKey	VVCKMVBQLNBXOE-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	2
Unbranched_Chain	1
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	2.84
logP	2.6477
PSA	17.07
MR	45.057
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.97417
PM7_Total_Energy_ev	-1644.6584
PM7_Electronic_Energy_ev	-9928.71158
PM7_Dipole_Debye	3.20407
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.732
PM7_LUMO_Energy_ev	0.952
PM7_COSMO_Area_square_ang	188.42
PM7_COSMO_Volue_cubic_ang	213.4
PM7_Electron_Affinity_ev	-0.952
PM7_Ionization_Energy_ev	9.732
PM7_Energy_Gap_ev	10.684
PM7_Global_Hardness_ev	5.342
PM7_Global_Softness_ev	0.18719580681392736
PM7_Chemical_Potential_ev	-4.39
PM7_Electronigativity_ev	4.39
PM7_Back_Donation_Energy_ev	-1.3355
PM7_Electrophilicity_ev	1.8038281542493448
OPENEYE_Name	3,3,4,4-tetramethylpentan-2-one
SMILES	C(=O)(C)C(C)(C)C(C)(C)C
Canonical_SMILES	CC(=O)C(C(C)(C)C)(C)C
InChI	1/C9H18O/c1-7(10)9(5,6)8(2,3)4/h1-6H3
InChI_3D	1S/C9H18O/c1-7(10)9(5,6)8(2,3)4/h1-6H3
AuxInfo	1/0/N:2,5,6,7,3,4,1,9,8,10/E:(2,3,4)(5,6)/rA:28nCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;s1s3s4;s5s6s7s8;d1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;-.5,-.866,0;.366,1.366,0;-1.366,.366,0;-1.5,2.5981,0;-1.866,1.2321,0;-.134,2.2321,0;-.5,.866,0;-1,1.7321,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.116,1.799,0;.799,1.616,0;.616,.933,0;-1.616,.799,0;-1.116,-.067,0;-1.799,.116,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-1.616,.799,0;-2.116,1.6651,0;-2.299,.9821,0;.116,1.799,0;.299,2.4821,0;-.384,2.6651,0;
Duplicates	ChEBI189087
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189087.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189087.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189087.sdf