CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03711 (4000)

Formula C₈H₁₆O₂

MW 144.21

InChIKey FGPMBONEKHYAHO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.99

logP 1.5166

PSA 37.3

MR 41.9698

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.34699

PM7_Total_Energy_ev -1790.26099

PM7_Electronic_Energy_ev -9432.68924

PM7_Dipole_Debye 4.92719

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.025

PM7_LUMO_Energy_ev 0.819

PM7_COSMO_Area_square_ang 200.8

PM7_COSMO_Volue_cubic_ang 204.83

PM7_Electron_Affinity_ev -0.819

PM7_Ionization_Energy_ev 10.025

PM7_Energy_Gap_ev 10.844

PM7_Global_Hardness_ev 5.422

PM7_Global_Softness_ev 0.18443378827001106

PM7_Chemical_Potential_ev -4.603

PM7_Electronigativity_ev 4.603

PM7_Back_Donation_Energy_ev -1.3555

PM7_Electrophilicity_ev 1.9538554961268904

OPENEYE_Name 6-hydroxy-6-methyl-heptan-3-one

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

Canonical_SMILES CCC(=O)CCC(O)(C)C

InChI 1/C8H16O2/c1-4-7(9)5-6-8(2,3)10/h10H,4-6H2,1-3H3

InChI_3D 1S/C8H16O2/c1-4-7(9)5-6-8(2,3)10/h10H,4-6H2,1-3H3

AuxInfo 1/0/N:2,3,4,5,6,7,1,8,9,10/E:(2,3)/rA:26nCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1;s6;s3s4s7;d1;s8;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s10;/rC:;-1,-1.7321,0;-.634,3.0981,0;-2,3.4641,0;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;-1.5,2.5981,0;1,0,0;-2.366,2.0981,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-.384,2.6651,0;-.201,3.3481,0;-.884,3.5311,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.25,3.8971,0;-.933,-.616,0;-.067,-1.116,0;-.067,1.116,0;-.933,.616,0;-1.433,1.4821,0;-.567,1.9821,0;-2.799,2.3481,0;

Duplicates DB03711

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03711.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03711.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03711.sdf

Formula	C₈H₁₆O₂
MW	144.21
InChIKey	FGPMBONEKHYAHO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.99
logP	1.5166
PSA	37.3
MR	41.9698
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.34699
PM7_Total_Energy_ev	-1790.26099
PM7_Electronic_Energy_ev	-9432.68924
PM7_Dipole_Debye	4.92719
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.025
PM7_LUMO_Energy_ev	0.819
PM7_COSMO_Area_square_ang	200.8
PM7_COSMO_Volue_cubic_ang	204.83
PM7_Electron_Affinity_ev	-0.819
PM7_Ionization_Energy_ev	10.025
PM7_Energy_Gap_ev	10.844
PM7_Global_Hardness_ev	5.422
PM7_Global_Softness_ev	0.18443378827001106
PM7_Chemical_Potential_ev	-4.603
PM7_Electronigativity_ev	4.603
PM7_Back_Donation_Energy_ev	-1.3555
PM7_Electrophilicity_ev	1.9538554961268904
OPENEYE_Name	6-hydroxy-6-methyl-heptan-3-one
SMILES	C(=O)(CC)CCC(C)(C)O
Canonical_SMILES	CCC(=O)CCC(O)(C)C
InChI	1/C8H16O2/c1-4-7(9)5-6-8(2,3)10/h10H,4-6H2,1-3H3
InChI_3D	1S/C8H16O2/c1-4-7(9)5-6-8(2,3)10/h10H,4-6H2,1-3H3
AuxInfo	1/0/N:2,3,4,5,6,7,1,8,9,10/E:(2,3)/rA:26nCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1;s6;s3s4s7;d1;s8;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s10;/rC:;-1,-1.7321,0;-.634,3.0981,0;-2,3.4641,0;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;-1.5,2.5981,0;1,0,0;-2.366,2.0981,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-.384,2.6651,0;-.201,3.3481,0;-.884,3.5311,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.25,3.8971,0;-.933,-.616,0;-.067,-1.116,0;-.067,1.116,0;-.933,.616,0;-1.433,1.4821,0;-.567,1.9821,0;-2.799,2.3481,0;
Duplicates	DB03711
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03711.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03711.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03711.sdf