CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186629 (101140)

Formula C₁₇H₃₆O₂

MW 272.47

InChIKey WNZVVHVYAKZZBU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 54

Rotat_Bonds 18

Unbranched_Chain 19

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.85

logP 4.8225

PSA 40.46

MR 86.1566

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.87828

PM7_Total_Energy_ev -3166.60109

PM7_Electronic_Energy_ev -21440.07692

PM7_Dipole_Debye 3.66026

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.535

PM7_LUMO_Energy_ev 2.856

PM7_COSMO_Area_square_ang 399.43

PM7_COSMO_Volue_cubic_ang 408.79

PM7_Electron_Affinity_ev -2.856

PM7_Ionization_Energy_ev 10.535

PM7_Energy_Gap_ev 13.391

PM7_Global_Hardness_ev 6.6955

PM7_Global_Softness_ev 0.14935404376073483

PM7_Chemical_Potential_ev -3.8395

PM7_Electronigativity_ev 3.8395

PM7_Back_Donation_Energy_ev -1.673875

PM7_Electrophilicity_ev 1.1008707527443806

OPENEYE_Name heptadecane-1,17-diol

SMILES C(CCCCCCCCO)CCCCCCCCO

Canonical_SMILES OCCCCCCCCCCCCCCCCCO

InChI 1/C17H36O2/c18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19/h18-19H,1-17H2

InChI_3D 1S/C17H36O2/c18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19/h18-19H,1-17H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/rA:55nCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;4,0,0;-4,0,0;5,0,0;-5,0,0;6,0,0;-6,0,0;7,0,0;-7,0,0;8,0,0;-8,0,0;9,0,0;-9,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-2,-.5,0;-2,.5,0;3,.5,0;3,-.5,0;-3,-.5,0;-3,.5,0;4,.5,0;4,-.5,0;-4,-.5,0;-4,.5,0;5,.5,0;5,-.5,0;-5,-.5,0;-5,.5,0;6,.5,0;6,-.5,0;-6,-.5,0;-6,.5,0;7,.5,0;7,-.5,0;-7,-.5,0;-7,.5,0;8,.5,0;8,-.5,0;-8,-.5,0;-8,.5,0;9.25,.433,0;-9.25,-.433,0;

Duplicates ChEBI186629

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186629.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186629.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186629.sdf

Formula	C₁₇H₃₆O₂
MW	272.47
InChIKey	WNZVVHVYAKZZBU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	54
Rotat_Bonds	18
Unbranched_Chain	19
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.85
logP	4.8225
PSA	40.46
MR	86.1566
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.87828
PM7_Total_Energy_ev	-3166.60109
PM7_Electronic_Energy_ev	-21440.07692
PM7_Dipole_Debye	3.66026
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.535
PM7_LUMO_Energy_ev	2.856
PM7_COSMO_Area_square_ang	399.43
PM7_COSMO_Volue_cubic_ang	408.79
PM7_Electron_Affinity_ev	-2.856
PM7_Ionization_Energy_ev	10.535
PM7_Energy_Gap_ev	13.391
PM7_Global_Hardness_ev	6.6955
PM7_Global_Softness_ev	0.14935404376073483
PM7_Chemical_Potential_ev	-3.8395
PM7_Electronigativity_ev	3.8395
PM7_Back_Donation_Energy_ev	-1.673875
PM7_Electrophilicity_ev	1.1008707527443806
OPENEYE_Name	heptadecane-1,17-diol
SMILES	C(CCCCCCCCO)CCCCCCCCO
Canonical_SMILES	OCCCCCCCCCCCCCCCCCO
InChI	1/C17H36O2/c18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19/h18-19H,1-17H2
InChI_3D	1S/C17H36O2/c18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19/h18-19H,1-17H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/rA:55nCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;4,0,0;-4,0,0;5,0,0;-5,0,0;6,0,0;-6,0,0;7,0,0;-7,0,0;8,0,0;-8,0,0;9,0,0;-9,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-2,-.5,0;-2,.5,0;3,.5,0;3,-.5,0;-3,-.5,0;-3,.5,0;4,.5,0;4,-.5,0;-4,-.5,0;-4,.5,0;5,.5,0;5,-.5,0;-5,-.5,0;-5,.5,0;6,.5,0;6,-.5,0;-6,-.5,0;-6,.5,0;7,.5,0;7,-.5,0;-7,-.5,0;-7,.5,0;8,.5,0;8,-.5,0;-8,-.5,0;-8,.5,0;9.25,.433,0;-9.25,-.433,0;
Duplicates	ChEBI186629
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186629.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186629.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186629.sdf