CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01631 (1869)

Formula C₁₀H₂₀O₂

MW 172.27

InChIKey IJXHLVMUNBOGRR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 8

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.47

logP 2.91

PSA 26.3

MR 51.469

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.21423

PM7_Total_Energy_ev -2090.10503

PM7_Electronic_Energy_ev -11546.51418

PM7_Dipole_Debye 1.73195

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.742

PM7_LUMO_Energy_ev 1.022

PM7_COSMO_Area_square_ang 250.76

PM7_COSMO_Volue_cubic_ang 248.78

PM7_Electron_Affinity_ev -1.022

PM7_Ionization_Energy_ev 10.742

PM7_Energy_Gap_ev 11.764

PM7_Global_Hardness_ev 5.882

PM7_Global_Softness_ev 0.17001020061203673

PM7_Chemical_Potential_ev -4.86

PM7_Electronigativity_ev 4.86

PM7_Back_Donation_Energy_ev -1.4705

PM7_Electrophilicity_ev 2.007786467188031

OPENEYE_Name methyl nonanoate

SMILES C(=O)(CCCCCCCC)OC

Canonical_SMILES CCCCCCCCC(=O)OC

InChI 1/C10H20O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-9H2,1-2H3

InChI_3D 1S/C10H20O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-9H2,1-2H3

AuxInfo 1/0/N:2,3,5,7,9,10,8,6,4,1,11,12/rA:32nCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s6;s7;s8s9;d1;s1s3;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-4,-6.9282,0;0,1.7321,0;-.5,-.866,0;-3.5,-6.0622,0;-1,-1.7321,0;-3,-5.1962,0;-1.5,-2.5981,0;-2.5,-4.3301,0;-2,-3.4641,0;1,0,0;-.5,.866,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-4.25,-7.3612,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.933,-.616,0;-.067,-1.116,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;

Duplicates DB01631

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01631.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01631.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01631.sdf

Formula	C₁₀H₂₀O₂
MW	172.27
InChIKey	IJXHLVMUNBOGRR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	8
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.47
logP	2.91
PSA	26.3
MR	51.469
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.21423
PM7_Total_Energy_ev	-2090.10503
PM7_Electronic_Energy_ev	-11546.51418
PM7_Dipole_Debye	1.73195
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.742
PM7_LUMO_Energy_ev	1.022
PM7_COSMO_Area_square_ang	250.76
PM7_COSMO_Volue_cubic_ang	248.78
PM7_Electron_Affinity_ev	-1.022
PM7_Ionization_Energy_ev	10.742
PM7_Energy_Gap_ev	11.764
PM7_Global_Hardness_ev	5.882
PM7_Global_Softness_ev	0.17001020061203673
PM7_Chemical_Potential_ev	-4.86
PM7_Electronigativity_ev	4.86
PM7_Back_Donation_Energy_ev	-1.4705
PM7_Electrophilicity_ev	2.007786467188031
OPENEYE_Name	methyl nonanoate
SMILES	C(=O)(CCCCCCCC)OC
Canonical_SMILES	CCCCCCCCC(=O)OC
InChI	1/C10H20O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-9H2,1-2H3
InChI_3D	1S/C10H20O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-9H2,1-2H3
AuxInfo	1/0/N:2,3,5,7,9,10,8,6,4,1,11,12/rA:32nCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s6;s7;s8s9;d1;s1s3;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-4,-6.9282,0;0,1.7321,0;-.5,-.866,0;-3.5,-6.0622,0;-1,-1.7321,0;-3,-5.1962,0;-1.5,-2.5981,0;-2.5,-4.3301,0;-2,-3.4641,0;1,0,0;-.5,.866,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-4.25,-7.3612,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.933,-.616,0;-.067,-1.116,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;
Duplicates	DB01631
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01631.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01631.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01631.sdf