CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08688 (8311)

Formula C₁₁H₂₂O

MW 170.29

InChIKey KYWIYKKSMDLRDC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 8

Unbranched_Chain 9

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 4.07

logP 3.7161

PSA 17.07

MR 55.191

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.12545

PM7_Total_Energy_ev -1944.77905

PM7_Electronic_Energy_ev -11242.05503

PM7_Dipole_Debye 3.19446

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.095

PM7_LUMO_Energy_ev 0.817

PM7_COSMO_Area_square_ang 259.8

PM7_COSMO_Volue_cubic_ang 258.7

PM7_Electron_Affinity_ev -0.817

PM7_Ionization_Energy_ev 10.095

PM7_Energy_Gap_ev 10.912

PM7_Global_Hardness_ev 5.456

PM7_Global_Softness_ev 0.18328445747800587

PM7_Chemical_Potential_ev -4.639

PM7_Electronigativity_ev 4.639

PM7_Back_Donation_Energy_ev -1.364

PM7_Electrophilicity_ev 1.9721701796187683

OPENEYE_Name undecan-2-one

SMILES C(=O)(C)CCCCCCCCC

Canonical_SMILES CCCCCCCCCC(=O)C

InChI 1/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3

InChI_3D 1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3

AuxInfo 1/0/N:3,2,5,7,9,11,10,8,6,4,1,12/rA:34nCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s4;s5;s6;s7;s8;s9s10;d1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;-.5,-.866,0;-4.5,7.7942,0;-.5,.866,0;-4,6.9282,0;-1,1.7321,0;-3.5,6.0622,0;-1.5,2.5981,0;-3,5.1962,0;-2,3.4641,0;-2.5,4.3301,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-4.933,7.5442,0;-4.067,8.0442,0;-4.75,8.2272,0;-.933,.616,0;-.067,1.116,0;-3.567,7.1782,0;-4.433,6.6782,0;-1.433,1.4821,0;-.567,1.9821,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.567,5.4462,0;-3.433,4.9462,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.067,4.5801,0;-2.933,4.0801,0;

Duplicates DB08688

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08688.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08688.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08688.sdf

Formula	C₁₁H₂₂O
MW	170.29
InChIKey	KYWIYKKSMDLRDC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	8
Unbranched_Chain	9
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	4.07
logP	3.7161
PSA	17.07
MR	55.191
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.12545
PM7_Total_Energy_ev	-1944.77905
PM7_Electronic_Energy_ev	-11242.05503
PM7_Dipole_Debye	3.19446
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.095
PM7_LUMO_Energy_ev	0.817
PM7_COSMO_Area_square_ang	259.8
PM7_COSMO_Volue_cubic_ang	258.7
PM7_Electron_Affinity_ev	-0.817
PM7_Ionization_Energy_ev	10.095
PM7_Energy_Gap_ev	10.912
PM7_Global_Hardness_ev	5.456
PM7_Global_Softness_ev	0.18328445747800587
PM7_Chemical_Potential_ev	-4.639
PM7_Electronigativity_ev	4.639
PM7_Back_Donation_Energy_ev	-1.364
PM7_Electrophilicity_ev	1.9721701796187683
OPENEYE_Name	undecan-2-one
SMILES	C(=O)(C)CCCCCCCCC
Canonical_SMILES	CCCCCCCCCC(=O)C
InChI	1/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3
InChI_3D	1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3
AuxInfo	1/0/N:3,2,5,7,9,11,10,8,6,4,1,12/rA:34nCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s4;s5;s6;s7;s8;s9s10;d1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;-.5,-.866,0;-4.5,7.7942,0;-.5,.866,0;-4,6.9282,0;-1,1.7321,0;-3.5,6.0622,0;-1.5,2.5981,0;-3,5.1962,0;-2,3.4641,0;-2.5,4.3301,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-4.933,7.5442,0;-4.067,8.0442,0;-4.75,8.2272,0;-.933,.616,0;-.067,1.116,0;-3.567,7.1782,0;-4.433,6.6782,0;-1.433,1.4821,0;-.567,1.9821,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.567,5.4462,0;-3.433,4.9462,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.067,4.5801,0;-2.933,4.0801,0;
Duplicates	DB08688
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08688.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08688.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08688.sdf