CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179611_s0 (95571)

Formula C₉H₁₈O

MW 142.24

InChIKey HLPAYTLTGGTXHJ-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 4

Unbranched_Chain 3

Chiral_Centers 2

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 2.77

logP 2.6477

PSA 17.07

MR 45.577

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.02889

PM7_Total_Energy_ev -1644.76309

PM7_Electronic_Energy_ev -9478.00593

PM7_Dipole_Debye 3.10476

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.892

PM7_LUMO_Energy_ev 0.88

PM7_COSMO_Area_square_ang 203.35

PM7_COSMO_Volue_cubic_ang 218.28

PM7_Electron_Affinity_ev -0.88

PM7_Ionization_Energy_ev 9.892

PM7_Energy_Gap_ev 10.772

PM7_Global_Hardness_ev 5.386

PM7_Global_Softness_ev 0.18566654288897141

PM7_Chemical_Potential_ev -4.506

PM7_Electronigativity_ev 4.506

PM7_Back_Donation_Energy_ev -1.3465

PM7_Electrophilicity_ev 1.8848900854066097

OPENEYE_Name (3~{R},4~{R})-3,4-dimethylheptan-2-one

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

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

InChI 1/C9H18O/c1-5-6-7(2)8(3)9(4)10/h7-8H,5-6H2,1-4H3

InChI_3D 1S/C9H18O/c1-5-6-7(2)8(3)9(4)10/h7-8H,5-6H2,1-4H3/t7-,8-/m1/s1

AuxInfo 1/0/N:3,5,4,2,6,7,9,8,1,10/rA:28cCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:s1;;;;s3;s6;s1s4;s5s7s8;d1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s9;/rC:;-.5,-.866,0;2.9641,2.866,0;-1.366,.366,0;-.134,2.2321,0;2.0981,2.366,0;1.2321,1.866,0;-.5,.866,0;.366,1.366,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;2.7141,3.299,0;3.2141,2.433,0;3.3971,3.116,0;-1.616,.799,0;-1.799,.116,0;-1.116,-.067,0;.299,2.4821,0;-.567,1.9821,0;-.384,2.6651,0;2.3481,1.933,0;1.8481,2.799,0;1.4821,1.433,0;.9821,2.299,0;-.75,1.299,0;.616,.933,0;

Duplicates ChEBI179611_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179611_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179611_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179611_s0.sdf

Formula	C₉H₁₈O
MW	142.24
InChIKey	HLPAYTLTGGTXHJ-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	4
Unbranched_Chain	3
Chiral_Centers	2
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	2.77
logP	2.6477
PSA	17.07
MR	45.577
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.02889
PM7_Total_Energy_ev	-1644.76309
PM7_Electronic_Energy_ev	-9478.00593
PM7_Dipole_Debye	3.10476
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.892
PM7_LUMO_Energy_ev	0.88
PM7_COSMO_Area_square_ang	203.35
PM7_COSMO_Volue_cubic_ang	218.28
PM7_Electron_Affinity_ev	-0.88
PM7_Ionization_Energy_ev	9.892
PM7_Energy_Gap_ev	10.772
PM7_Global_Hardness_ev	5.386
PM7_Global_Softness_ev	0.18566654288897141
PM7_Chemical_Potential_ev	-4.506
PM7_Electronigativity_ev	4.506
PM7_Back_Donation_Energy_ev	-1.3465
PM7_Electrophilicity_ev	1.8848900854066097
OPENEYE_Name	(3~{R},4~{R})-3,4-dimethylheptan-2-one
SMILES	C(=O)(C)C(C)C(C)CCC
Canonical_SMILES	CCC[C@H]([C@H](C(=O)C)C)C
InChI	1/C9H18O/c1-5-6-7(2)8(3)9(4)10/h7-8H,5-6H2,1-4H3
InChI_3D	1S/C9H18O/c1-5-6-7(2)8(3)9(4)10/h7-8H,5-6H2,1-4H3/t7-,8-/m1/s1
AuxInfo	1/0/N:3,5,4,2,6,7,9,8,1,10/rA:28cCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:s1;;;;s3;s6;s1s4;s5s7s8;d1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s9;/rC:;-.5,-.866,0;2.9641,2.866,0;-1.366,.366,0;-.134,2.2321,0;2.0981,2.366,0;1.2321,1.866,0;-.5,.866,0;.366,1.366,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;2.7141,3.299,0;3.2141,2.433,0;3.3971,3.116,0;-1.616,.799,0;-1.799,.116,0;-1.116,-.067,0;.299,2.4821,0;-.567,1.9821,0;-.384,2.6651,0;2.3481,1.933,0;1.8481,2.799,0;1.4821,1.433,0;.9821,2.299,0;-.75,1.299,0;.616,.933,0;
Duplicates	ChEBI179611_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179611_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179611_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179611_s0.sdf