CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07650 (7135)

Formula C₁₁H₂₂O₂

MW 186.29

InChIKey BCLJZFLDSCTULJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 10

Unbranched_Chain 13

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 4.27

logP 3.936

PSA 26.3

MR 56.665

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.47616

PM7_Total_Energy_ev -2239.86185

PM7_Electronic_Energy_ev -12676.95256

PM7_Dipole_Debye 2.1894

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.943

PM7_LUMO_Energy_ev 0.778

PM7_COSMO_Area_square_ang 272.53

PM7_COSMO_Volue_cubic_ang 272.72

PM7_Electron_Affinity_ev -0.778

PM7_Ionization_Energy_ev 10.943

PM7_Energy_Gap_ev 11.721

PM7_Global_Hardness_ev 5.8605

PM7_Global_Softness_ev 0.17063390495691494

PM7_Chemical_Potential_ev -5.0825

PM7_Electronigativity_ev 5.0825

PM7_Back_Donation_Energy_ev -1.465125

PM7_Electrophilicity_ev 2.203890986263971

OPENEYE_Name decyl formate

SMILES C(=O)OCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCOC=O

InChI 1/C11H22O2/c1-2-3-4-5-6-7-8-9-10-13-11-12/h11H,2-10H2,1H3

InChI_3D 1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-13-11-12/h11H,2-10H2,1H3

AuxInfo 1/0/N:2,3,4,5,6,7,8,9,10,11,1,12,13/rA:35nCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;d1;s1s11;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;-10.5,-.866,0;-9.5,-.866,0;-8.5,-.866,0;-7.5,-.866,0;-6.5,-.866,0;-5.5,-.866,0;-4.5,-.866,0;-3.5,-.866,0;-2.5,-.866,0;-1.5,-.866,0;1,0,0;-.5,-.866,0;-.25,.433,0;-10.5,-1.366,0;-10.5,-.366,0;-11,-.866,0;-9.5,-.366,0;-9.5,-1.366,0;-8.5,-.366,0;-8.5,-1.366,0;-7.5,-.366,0;-7.5,-1.366,0;-6.5,-.366,0;-6.5,-1.366,0;-5.5,-.366,0;-5.5,-1.366,0;-4.5,-1.366,0;-4.5,-.366,0;-3.5,-1.366,0;-3.5,-.366,0;-2.5,-1.366,0;-2.5,-.366,0;-1.5,-1.366,0;-1.5,-.366,0;

Duplicates DB07650

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07650.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07650.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07650.sdf

Formula	C₁₁H₂₂O₂
MW	186.29
InChIKey	BCLJZFLDSCTULJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	10
Unbranched_Chain	13
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	4.27
logP	3.936
PSA	26.3
MR	56.665
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.47616
PM7_Total_Energy_ev	-2239.86185
PM7_Electronic_Energy_ev	-12676.95256
PM7_Dipole_Debye	2.1894
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.943
PM7_LUMO_Energy_ev	0.778
PM7_COSMO_Area_square_ang	272.53
PM7_COSMO_Volue_cubic_ang	272.72
PM7_Electron_Affinity_ev	-0.778
PM7_Ionization_Energy_ev	10.943
PM7_Energy_Gap_ev	11.721
PM7_Global_Hardness_ev	5.8605
PM7_Global_Softness_ev	0.17063390495691494
PM7_Chemical_Potential_ev	-5.0825
PM7_Electronigativity_ev	5.0825
PM7_Back_Donation_Energy_ev	-1.465125
PM7_Electrophilicity_ev	2.203890986263971
OPENEYE_Name	decyl formate
SMILES	C(=O)OCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCOC=O
InChI	1/C11H22O2/c1-2-3-4-5-6-7-8-9-10-13-11-12/h11H,2-10H2,1H3
InChI_3D	1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-13-11-12/h11H,2-10H2,1H3
AuxInfo	1/0/N:2,3,4,5,6,7,8,9,10,11,1,12,13/rA:35nCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;d1;s1s11;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;-10.5,-.866,0;-9.5,-.866,0;-8.5,-.866,0;-7.5,-.866,0;-6.5,-.866,0;-5.5,-.866,0;-4.5,-.866,0;-3.5,-.866,0;-2.5,-.866,0;-1.5,-.866,0;1,0,0;-.5,-.866,0;-.25,.433,0;-10.5,-1.366,0;-10.5,-.366,0;-11,-.866,0;-9.5,-.366,0;-9.5,-1.366,0;-8.5,-.366,0;-8.5,-1.366,0;-7.5,-.366,0;-7.5,-1.366,0;-6.5,-.366,0;-6.5,-1.366,0;-5.5,-.366,0;-5.5,-1.366,0;-4.5,-1.366,0;-4.5,-.366,0;-3.5,-1.366,0;-3.5,-.366,0;-2.5,-1.366,0;-2.5,-.366,0;-1.5,-1.366,0;-1.5,-.366,0;
Duplicates	DB07650
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07650.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07650.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07650.sdf