CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184396 (99125)

Formula C₈H₁₆O

MW 128.21

InChIKey DPLGXGDPPMLJHN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 3

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 2.35

logP 2.4017

PSA 17.07

MR 40.77

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.4882

PM7_Total_Energy_ev -1494.90405

PM7_Electronic_Energy_ev -7716.91517

PM7_Dipole_Debye 3.20608

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.084

PM7_LUMO_Energy_ev 0.83

PM7_COSMO_Area_square_ang 195.69

PM7_COSMO_Volue_cubic_ang 193.75

PM7_Electron_Affinity_ev -0.83

PM7_Ionization_Energy_ev 10.084

PM7_Energy_Gap_ev 10.914

PM7_Global_Hardness_ev 5.457

PM7_Global_Softness_ev 0.1832508704416346

PM7_Chemical_Potential_ev -4.627

PM7_Electronigativity_ev 4.627

PM7_Back_Donation_Energy_ev -1.36425

PM7_Electrophilicity_ev 1.961620762323621

OPENEYE_Name 6-methylheptan-2-one

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

Canonical_SMILES CC(CCCC(=O)C)C

InChI 1/C8H16O/c1-7(2)5-4-6-8(3)9/h7H,4-6H2,1-3H3

InChI_3D 1S/C8H16O/c1-7(2)5-4-6-8(3)9/h7H,4-6H2,1-3H3

AuxInfo 1/0/N:3,4,2,6,7,5,8,1,9/E:(1,2)/rA:25nCCCCCCCCOHHHHHHHHHHHHHHHH/rB:s1;;;s1;s5;s6;s3s4s7;d1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;/rC:;-.5,-.866,0;-1.134,3.9641,0;-2.5,4.3301,0;-.5,.866,0;-1,1.7321,0;-1.5,2.5981,0;-2,3.4641,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.884,3.5311,0;-1.384,4.3971,0;-.701,4.2141,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.75,4.7631,0;-.933,.616,0;-.067,1.116,0;-1.433,1.4821,0;-.567,1.9821,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.433,3.2141,0;

Duplicates ChEBI184396

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184396.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184396.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184396.sdf

Formula	C₈H₁₆O
MW	128.21
InChIKey	DPLGXGDPPMLJHN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	3
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	2.35
logP	2.4017
PSA	17.07
MR	40.77
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.4882
PM7_Total_Energy_ev	-1494.90405
PM7_Electronic_Energy_ev	-7716.91517
PM7_Dipole_Debye	3.20608
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.084
PM7_LUMO_Energy_ev	0.83
PM7_COSMO_Area_square_ang	195.69
PM7_COSMO_Volue_cubic_ang	193.75
PM7_Electron_Affinity_ev	-0.83
PM7_Ionization_Energy_ev	10.084
PM7_Energy_Gap_ev	10.914
PM7_Global_Hardness_ev	5.457
PM7_Global_Softness_ev	0.1832508704416346
PM7_Chemical_Potential_ev	-4.627
PM7_Electronigativity_ev	4.627
PM7_Back_Donation_Energy_ev	-1.36425
PM7_Electrophilicity_ev	1.961620762323621
OPENEYE_Name	6-methylheptan-2-one
SMILES	C(=O)(C)CCCC(C)C
Canonical_SMILES	CC(CCCC(=O)C)C
InChI	1/C8H16O/c1-7(2)5-4-6-8(3)9/h7H,4-6H2,1-3H3
InChI_3D	1S/C8H16O/c1-7(2)5-4-6-8(3)9/h7H,4-6H2,1-3H3
AuxInfo	1/0/N:3,4,2,6,7,5,8,1,9/E:(1,2)/rA:25nCCCCCCCCOHHHHHHHHHHHHHHHH/rB:s1;;;s1;s5;s6;s3s4s7;d1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;/rC:;-.5,-.866,0;-1.134,3.9641,0;-2.5,4.3301,0;-.5,.866,0;-1,1.7321,0;-1.5,2.5981,0;-2,3.4641,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.884,3.5311,0;-1.384,4.3971,0;-.701,4.2141,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.75,4.7631,0;-.933,.616,0;-.067,1.116,0;-1.433,1.4821,0;-.567,1.9821,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.433,3.2141,0;
Duplicates	ChEBI184396
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184396.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184396.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184396.sdf