CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07171 (6559)

Formula C₁₁H₂₄O₃

MW 204.31

InChIKey VICIXNZSEUYGFV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 37

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.25

logP 1.3102

PSA 60.69

MR 58.4764

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.99809

PM7_Total_Energy_ev -2561.85575

PM7_Electronic_Energy_ev -15613.28851

PM7_Dipole_Debye 1.80354

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.556

PM7_LUMO_Energy_ev 2.775

PM7_COSMO_Area_square_ang 277.36

PM7_COSMO_Volue_cubic_ang 289.68

PM7_Electron_Affinity_ev -2.775

PM7_Ionization_Energy_ev 10.556

PM7_Energy_Gap_ev 13.331

PM7_Global_Hardness_ev 6.6655

PM7_Global_Softness_ev 0.15002625459455404

PM7_Chemical_Potential_ev -3.8905

PM7_Electronigativity_ev 3.8905

PM7_Back_Donation_Energy_ev -1.666375

PM7_Electrophilicity_ev 1.1353979633935938

OPENEYE_Name 5-(2-hydroxyethyl)nonane-1,9-diol

SMILES C(CCO)CC(CCCCO)CCO

Canonical_SMILES OCCCCC(CCCCO)CCO

InChI 1/C11H24O3/c12-8-3-1-5-11(7-10-14)6-2-4-9-13/h11-14H,1-10H2

InChI_3D 1S/C11H24O3/c12-8-3-1-5-11(7-10-14)6-2-4-9-13/h11-14H,1-10H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2)(3,4)(5,6)(8,9)(12,13)/rA:38nCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;;s3;s4;s7;s5s6s7;s8;s9;s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;/rC:;-2,2,0;1,0,0;-2,3,0;-1,0,0;-2,1,0;-2,-1,0;2,0,0;-2,4,0;-2,-2,0;-2,0,0;3,0,0;-2,5,0;-2,-3,0;0,-.5,0;0,.5,0;-2.5,2,0;-1.5,2,0;1,.5,0;1,-.5,0;-1.5,3,0;-2.5,3,0;-1,.5,0;-1,-.5,0;-2.5,1,0;-1.5,1,0;-1.5,-1,0;-2.5,-1,0;2,.5,0;2,-.5,0;-1.5,4,0;-2.5,4,0;-2.5,-2,0;-1.5,-2,0;-2.5,0,0;3.25,.433,0;-1.567,5.25,0;-2.433,-3.25,0;

Duplicates DB07171

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07171.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07171.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07171.sdf

Formula	C₁₁H₂₄O₃
MW	204.31
InChIKey	VICIXNZSEUYGFV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	37
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.25
logP	1.3102
PSA	60.69
MR	58.4764
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.99809
PM7_Total_Energy_ev	-2561.85575
PM7_Electronic_Energy_ev	-15613.28851
PM7_Dipole_Debye	1.80354
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.556
PM7_LUMO_Energy_ev	2.775
PM7_COSMO_Area_square_ang	277.36
PM7_COSMO_Volue_cubic_ang	289.68
PM7_Electron_Affinity_ev	-2.775
PM7_Ionization_Energy_ev	10.556
PM7_Energy_Gap_ev	13.331
PM7_Global_Hardness_ev	6.6655
PM7_Global_Softness_ev	0.15002625459455404
PM7_Chemical_Potential_ev	-3.8905
PM7_Electronigativity_ev	3.8905
PM7_Back_Donation_Energy_ev	-1.666375
PM7_Electrophilicity_ev	1.1353979633935938
OPENEYE_Name	5-(2-hydroxyethyl)nonane-1,9-diol
SMILES	C(CCO)CC(CCCCO)CCO
Canonical_SMILES	OCCCCC(CCCCO)CCO
InChI	1/C11H24O3/c12-8-3-1-5-11(7-10-14)6-2-4-9-13/h11-14H,1-10H2
InChI_3D	1S/C11H24O3/c12-8-3-1-5-11(7-10-14)6-2-4-9-13/h11-14H,1-10H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2)(3,4)(5,6)(8,9)(12,13)/rA:38nCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;;s3;s4;s7;s5s6s7;s8;s9;s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;/rC:;-2,2,0;1,0,0;-2,3,0;-1,0,0;-2,1,0;-2,-1,0;2,0,0;-2,4,0;-2,-2,0;-2,0,0;3,0,0;-2,5,0;-2,-3,0;0,-.5,0;0,.5,0;-2.5,2,0;-1.5,2,0;1,.5,0;1,-.5,0;-1.5,3,0;-2.5,3,0;-1,.5,0;-1,-.5,0;-2.5,1,0;-1.5,1,0;-1.5,-1,0;-2.5,-1,0;2,.5,0;2,-.5,0;-1.5,4,0;-2.5,4,0;-2.5,-2,0;-1.5,-2,0;-2.5,0,0;3.25,.433,0;-1.567,5.25,0;-2.433,-3.25,0;
Duplicates	DB07171
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07171.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07171.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07171.sdf