CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190811_s0 (104696)

Formula C₁₇H₂₆O₂

MW 262.39

InChIKey WDZQEROINMBCOK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 10

Unbranched_Chain 7

Chiral_Centers 3

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.09

logP 3.2821

PSA 32.76

MR 80.2898

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.76925

PM7_Total_Energy_ev -3027.05749

PM7_Electronic_Energy_ev -22004.42494

PM7_Dipole_Debye 1.28295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.055

PM7_LUMO_Energy_ev 0.154

PM7_COSMO_Area_square_ang 325.38

PM7_COSMO_Volue_cubic_ang 385.63

PM7_Electron_Affinity_ev -0.154

PM7_Ionization_Energy_ev 10.055

PM7_Energy_Gap_ev 10.209

PM7_Global_Hardness_ev 5.1045

PM7_Global_Softness_ev 0.19590557351356647

PM7_Chemical_Potential_ev -4.9505

PM7_Electronigativity_ev 4.9505

PM7_Back_Donation_Energy_ev -1.276125

PM7_Electrophilicity_ev 2.400573048290724

OPENEYE_Name (3~{S})-8-[(2~{R},3~{R})-3-heptyloxiran-2-yl]octa-4,6-diyn-3-ol

SMILES C(#CCC1C(O1)CCCCCCC)C#CC(CC)O

Canonical_SMILES CCCCCCC[C@H]1O[C@@H]1CC#CC#C[C@H](CC)O

InChI 1/C17H26O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h15-18H,3-7,10,13-14H2,1-2H3

InChI_3D 1S/C17H26O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h15-18H,3-7,10,13-14H2,1-2H3/t15-,16+,17+/m0/s1

AuxInfo 1/0/N:7,8,11,12,14,16,15,1,2,13,3,4,10,9,17,6,5,19,18/rA:45cCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;;s5;;;s3s5;s6;s7;s8;s10;s11;s13;s14s15;s4s12;s5s6;s17;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;/rC:1.7964,-1.3315,0;2.7813,-1.5047,0;.8116,-1.1582,0;3.7662,-1.678,0;;1,0,0;7.5796,2.3894,0;6.7208,-2.1979,0;-.1733,-.9849,0;1.9399,.3413,0;6.6396,2.048,0;5.7359,-2.0246,0;2.8799,.6827,0;5.6997,1.7067,0;3.8198,1.024,0;4.7598,1.3654,0;4.7511,-1.8513,0;.5,.8682,0;4.9244,-.8665,0;-.47,.1707,0;1.0866,-.4924,0;7.4089,2.8593,0;7.7502,1.9194,0;8.0496,2.5601,0;6.8074,-1.7055,0;6.6342,-2.6903,0;7.2132,-2.2846,0;-.6657,-.8982,0;-.2599,-1.4773,0;1.7693,.8113,0;2.1106,-.1286,0;6.8103,1.5781,0;6.469,2.518,0;5.6493,-2.5171,0;5.8226,-1.5322,0;2.7092,1.1527,0;3.0505,.2127,0;5.8704,1.2367,0;5.529,2.1767,0;3.6491,1.494,0;3.9905,.5541,0;4.9304,.8954,0;4.5891,1.8353,0;4.6644,-2.3438,0;4.5412,-.5452,0;

Duplicates ChEBI190811_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190811_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190811_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190811_s0.sdf

Formula	C₁₇H₂₆O₂
MW	262.39
InChIKey	WDZQEROINMBCOK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	10
Unbranched_Chain	7
Chiral_Centers	3
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.09
logP	3.2821
PSA	32.76
MR	80.2898
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.76925
PM7_Total_Energy_ev	-3027.05749
PM7_Electronic_Energy_ev	-22004.42494
PM7_Dipole_Debye	1.28295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.055
PM7_LUMO_Energy_ev	0.154
PM7_COSMO_Area_square_ang	325.38
PM7_COSMO_Volue_cubic_ang	385.63
PM7_Electron_Affinity_ev	-0.154
PM7_Ionization_Energy_ev	10.055
PM7_Energy_Gap_ev	10.209
PM7_Global_Hardness_ev	5.1045
PM7_Global_Softness_ev	0.19590557351356647
PM7_Chemical_Potential_ev	-4.9505
PM7_Electronigativity_ev	4.9505
PM7_Back_Donation_Energy_ev	-1.276125
PM7_Electrophilicity_ev	2.400573048290724
OPENEYE_Name	(3~{S})-8-[(2~{R},3~{R})-3-heptyloxiran-2-yl]octa-4,6-diyn-3-ol
SMILES	C(#CCC1C(O1)CCCCCCC)C#CC(CC)O
Canonical_SMILES	CCCCCCC[C@H]1O[C@@H]1CC#CC#C[C@H](CC)O
InChI	1/C17H26O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h15-18H,3-7,10,13-14H2,1-2H3
InChI_3D	1S/C17H26O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h15-18H,3-7,10,13-14H2,1-2H3/t15-,16+,17+/m0/s1
AuxInfo	1/0/N:7,8,11,12,14,16,15,1,2,13,3,4,10,9,17,6,5,19,18/rA:45cCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;;s5;;;s3s5;s6;s7;s8;s10;s11;s13;s14s15;s4s12;s5s6;s17;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;/rC:1.7964,-1.3315,0;2.7813,-1.5047,0;.8116,-1.1582,0;3.7662,-1.678,0;;1,0,0;7.5796,2.3894,0;6.7208,-2.1979,0;-.1733,-.9849,0;1.9399,.3413,0;6.6396,2.048,0;5.7359,-2.0246,0;2.8799,.6827,0;5.6997,1.7067,0;3.8198,1.024,0;4.7598,1.3654,0;4.7511,-1.8513,0;.5,.8682,0;4.9244,-.8665,0;-.47,.1707,0;1.0866,-.4924,0;7.4089,2.8593,0;7.7502,1.9194,0;8.0496,2.5601,0;6.8074,-1.7055,0;6.6342,-2.6903,0;7.2132,-2.2846,0;-.6657,-.8982,0;-.2599,-1.4773,0;1.7693,.8113,0;2.1106,-.1286,0;6.8103,1.5781,0;6.469,2.518,0;5.6493,-2.5171,0;5.8226,-1.5322,0;2.7092,1.1527,0;3.0505,.2127,0;5.8704,1.2367,0;5.529,2.1767,0;3.6491,1.494,0;3.9905,.5541,0;4.9304,.8954,0;4.5891,1.8353,0;4.6644,-2.3438,0;4.5412,-.5452,0;
Duplicates	ChEBI190811_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190811_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190811_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190811_s0.sdf