CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04093 (4390)

Formula C₁₁H₂₂O

MW 170.29

InChIKey KMPQYAYAQWNLME-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 9

Unbranched_Chain 12

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 4.37

logP 3.7161

PSA 17.07

MR 55.191

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.83127

PM7_Total_Energy_ev -1944.37658

PM7_Electronic_Energy_ev -11153.34795

PM7_Dipole_Debye 2.94529

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.137

PM7_LUMO_Energy_ev 0.614

PM7_COSMO_Area_square_ang 260.13

PM7_COSMO_Volue_cubic_ang 258.6

PM7_Electron_Affinity_ev -0.614

PM7_Ionization_Energy_ev 10.137

PM7_Energy_Gap_ev 10.751

PM7_Global_Hardness_ev 5.3755

PM7_Global_Softness_ev 0.18602920658543393

PM7_Chemical_Potential_ev -4.7615

PM7_Electronigativity_ev 4.7615

PM7_Back_Donation_Energy_ev -1.343875

PM7_Electrophilicity_ev 2.108816133382941

OPENEYE_Name undecanal

SMILES C(=O)CCCCCCCCCC

Canonical_SMILES CCCCCCCCCCC=O

InChI 1/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h11H,2-10H2,1H3

InChI_3D 1S/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h11H,2-10H2,1H3

AuxInfo 1/0/N:2,4,6,8,10,11,9,7,5,3,1,12/rA:34nCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9s10;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;-5,-8.6603,0;-.5,-.866,0;-4.5,-7.7942,0;-1,-1.7321,0;-4,-6.9282,0;-1.5,-2.5981,0;-3.5,-6.0622,0;-2,-3.4641,0;-3,-5.1962,0;-2.5,-4.3301,0;1,0,0;-.25,.433,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-5.25,-9.0933,0;-.933,-.616,0;-.067,-1.116,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-1.433,-1.4821,0;-.567,-1.9821,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-2.933,-4.0801,0;-2.067,-4.5801,0;

Duplicates DB04093

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04093.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04093.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04093.sdf

Formula	C₁₁H₂₂O
MW	170.29
InChIKey	KMPQYAYAQWNLME-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	9
Unbranched_Chain	12
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	4.37
logP	3.7161
PSA	17.07
MR	55.191
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.83127
PM7_Total_Energy_ev	-1944.37658
PM7_Electronic_Energy_ev	-11153.34795
PM7_Dipole_Debye	2.94529
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.137
PM7_LUMO_Energy_ev	0.614
PM7_COSMO_Area_square_ang	260.13
PM7_COSMO_Volue_cubic_ang	258.6
PM7_Electron_Affinity_ev	-0.614
PM7_Ionization_Energy_ev	10.137
PM7_Energy_Gap_ev	10.751
PM7_Global_Hardness_ev	5.3755
PM7_Global_Softness_ev	0.18602920658543393
PM7_Chemical_Potential_ev	-4.7615
PM7_Electronigativity_ev	4.7615
PM7_Back_Donation_Energy_ev	-1.343875
PM7_Electrophilicity_ev	2.108816133382941
OPENEYE_Name	undecanal
SMILES	C(=O)CCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCC=O
InChI	1/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h11H,2-10H2,1H3
InChI_3D	1S/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h11H,2-10H2,1H3
AuxInfo	1/0/N:2,4,6,8,10,11,9,7,5,3,1,12/rA:34nCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9s10;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;-5,-8.6603,0;-.5,-.866,0;-4.5,-7.7942,0;-1,-1.7321,0;-4,-6.9282,0;-1.5,-2.5981,0;-3.5,-6.0622,0;-2,-3.4641,0;-3,-5.1962,0;-2.5,-4.3301,0;1,0,0;-.25,.433,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-5.25,-9.0933,0;-.933,-.616,0;-.067,-1.116,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-1.433,-1.4821,0;-.567,-1.9821,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-2.933,-4.0801,0;-2.067,-4.5801,0;
Duplicates	DB04093
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04093.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04093.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04093.sdf