CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195232_s0 (108398)

Formula C₈H₁₆O

MW 128.21

InChIKey MVLRILUUXLBENA-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 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 2.38

logP 2.4017

PSA 17.07

MR 40.77

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.97168

PM7_Total_Energy_ev -1494.82124

PM7_Electronic_Energy_ev -7971.32808

PM7_Dipole_Debye 2.90389

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.78

PM7_LUMO_Energy_ev 0.926

PM7_COSMO_Area_square_ang 191.72

PM7_COSMO_Volue_cubic_ang 194.61

PM7_Electron_Affinity_ev -0.926

PM7_Ionization_Energy_ev 9.78

PM7_Energy_Gap_ev 10.706

PM7_Global_Hardness_ev 5.353

PM7_Global_Softness_ev 0.18681113394358304

PM7_Chemical_Potential_ev -4.427

PM7_Electronigativity_ev 4.427

PM7_Back_Donation_Energy_ev -1.33825

PM7_Electrophilicity_ev 1.830593031944704

OPENEYE_Name (4~{R})-4-methylheptan-3-one

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

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

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

InChI_3D 1S/C8H16O/c1-4-6-7(3)8(9)5-2/h7H,4-6H2,1-3H3/t7-/m1/s1

AuxInfo 1/0/N:3,2,4,6,5,7,8,1,9/rA:25cCCCCCCCCOHHHHHHHHHHHHHHHH/rB:;;;s1s2;s3;s6;s1s4s7;d1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;/rC:;-1,-1.7321,0;2.0981,2.366,0;-1.366,.366,0;-.5,-.866,0;1.2321,1.866,0;.366,1.366,0;-.5,.866,0;1,0,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;1.8481,2.799,0;2.3481,1.933,0;2.5311,2.616,0;-1.616,.799,0;-1.799,.116,0;-1.116,-.067,0;-.933,-.616,0;-.067,-1.116,0;1.4821,1.433,0;.9821,2.299,0;.616,.933,0;.116,1.799,0;-.75,1.299,0;

Duplicates ChEBI195232_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195232_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195232_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195232_s0.sdf

Formula	C₈H₁₆O
MW	128.21
InChIKey	MVLRILUUXLBENA-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	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	2.38
logP	2.4017
PSA	17.07
MR	40.77
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.97168
PM7_Total_Energy_ev	-1494.82124
PM7_Electronic_Energy_ev	-7971.32808
PM7_Dipole_Debye	2.90389
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.78
PM7_LUMO_Energy_ev	0.926
PM7_COSMO_Area_square_ang	191.72
PM7_COSMO_Volue_cubic_ang	194.61
PM7_Electron_Affinity_ev	-0.926
PM7_Ionization_Energy_ev	9.78
PM7_Energy_Gap_ev	10.706
PM7_Global_Hardness_ev	5.353
PM7_Global_Softness_ev	0.18681113394358304
PM7_Chemical_Potential_ev	-4.427
PM7_Electronigativity_ev	4.427
PM7_Back_Donation_Energy_ev	-1.33825
PM7_Electrophilicity_ev	1.830593031944704
OPENEYE_Name	(4~{R})-4-methylheptan-3-one
SMILES	C(=O)(CC)C(C)CCC
Canonical_SMILES	CCC[C@H](C(=O)CC)C
InChI	1/C8H16O/c1-4-6-7(3)8(9)5-2/h7H,4-6H2,1-3H3
InChI_3D	1S/C8H16O/c1-4-6-7(3)8(9)5-2/h7H,4-6H2,1-3H3/t7-/m1/s1
AuxInfo	1/0/N:3,2,4,6,5,7,8,1,9/rA:25cCCCCCCCCOHHHHHHHHHHHHHHHH/rB:;;;s1s2;s3;s6;s1s4s7;d1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;/rC:;-1,-1.7321,0;2.0981,2.366,0;-1.366,.366,0;-.5,-.866,0;1.2321,1.866,0;.366,1.366,0;-.5,.866,0;1,0,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;1.8481,2.799,0;2.3481,1.933,0;2.5311,2.616,0;-1.616,.799,0;-1.799,.116,0;-1.116,-.067,0;-.933,-.616,0;-.067,-1.116,0;1.4821,1.433,0;.9821,2.299,0;.616,.933,0;.116,1.799,0;-.75,1.299,0;
Duplicates	ChEBI195232_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195232_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195232_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195232_s0.sdf