CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03600 (3881)

Formula C₁₀H₂₀O₂

MW 172.27

InChIKey GHVNFZFCNZKVNT-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 9

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.22

logP 3.2117

PSA 37.3

MR 51.9558

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.69954

PM7_Total_Energy_ev -2090.51688

PM7_Electronic_Energy_ev -11420.74703

PM7_Dipole_Debye 1.90793

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.099

PM7_LUMO_Energy_ev 0.803

PM7_COSMO_Area_square_ang 249.91

PM7_COSMO_Volue_cubic_ang 248.07

PM7_Electron_Affinity_ev -0.803

PM7_Ionization_Energy_ev 11.099

PM7_Energy_Gap_ev 11.902

PM7_Global_Hardness_ev 5.951

PM7_Global_Softness_ev 0.16803898504453033

PM7_Chemical_Potential_ev -5.148

PM7_Electronigativity_ev 5.148

PM7_Back_Donation_Energy_ev -1.48775

PM7_Electrophilicity_ev 2.226676524953789

OPENEYE_Name decanoic acid

SMILES C(=O)(CCCCCCCCC)O

Canonical_SMILES CCCCCCCCCC(=O)O

InChI 1/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)

AuxInfo 1/1/N:2,4,6,8,10,9,7,5,3,1,11,12/E:(11,12)/F:2,4,6,8,10,9,7,5,3,1,12,11/rA:32nCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8s9;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;/rC:;-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;-.5,.866,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-8.2272,0;-.067,-1.116,0;-.933,-.616,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-.25,1.299,0;

Duplicates DB03600

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03600.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03600.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03600.sdf

Formula	C₁₀H₂₀O₂
MW	172.27
InChIKey	GHVNFZFCNZKVNT-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	9
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.22
logP	3.2117
PSA	37.3
MR	51.9558
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.69954
PM7_Total_Energy_ev	-2090.51688
PM7_Electronic_Energy_ev	-11420.74703
PM7_Dipole_Debye	1.90793
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.099
PM7_LUMO_Energy_ev	0.803
PM7_COSMO_Area_square_ang	249.91
PM7_COSMO_Volue_cubic_ang	248.07
PM7_Electron_Affinity_ev	-0.803
PM7_Ionization_Energy_ev	11.099
PM7_Energy_Gap_ev	11.902
PM7_Global_Hardness_ev	5.951
PM7_Global_Softness_ev	0.16803898504453033
PM7_Chemical_Potential_ev	-5.148
PM7_Electronigativity_ev	5.148
PM7_Back_Donation_Energy_ev	-1.48775
PM7_Electrophilicity_ev	2.226676524953789
OPENEYE_Name	decanoic acid
SMILES	C(=O)(CCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCC(=O)O
InChI	1/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)
AuxInfo	1/1/N:2,4,6,8,10,9,7,5,3,1,11,12/E:(11,12)/F:2,4,6,8,10,9,7,5,3,1,12,11/rA:32nCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8s9;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;/rC:;-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;-.5,.866,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-8.2272,0;-.067,-1.116,0;-.933,-.616,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-.25,1.299,0;
Duplicates	DB03600
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03600.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03600.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03600.sdf