CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191726_s0 (105486)

Formula C₁₉H₂₆O₃

MW 302.41

InChIKey TZXIQFAHBPZOMM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 11

Unbranched_Chain 7

Chiral_Centers 3

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.62

logP 3.6289

PSA 38.83

MR 89.553

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.02693

PM7_Total_Energy_ev -3567.34874

PM7_Electronic_Energy_ev -27040.48483

PM7_Dipole_Debye 2.83128

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.072

PM7_LUMO_Energy_ev -0.085

PM7_COSMO_Area_square_ang 358.84

PM7_COSMO_Volue_cubic_ang 431.35

PM7_Electron_Affinity_ev 0.085

PM7_Ionization_Energy_ev 10.072

PM7_Energy_Gap_ev 9.987

PM7_Global_Hardness_ev 4.9935

PM7_Global_Softness_ev 0.20026033843997196

PM7_Chemical_Potential_ev -5.0785

PM7_Electronigativity_ev 5.0785

PM7_Back_Donation_Energy_ev -1.248375

PM7_Electrophilicity_ev 2.582473440472614

OPENEYE_Name [(1~{S})-6-[(2~{R},3~{R})-3-heptyloxiran-2-yl]-1-vinyl-hexa-2,4-diynyl] acetate

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

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

InChI 1/C19H26O3/c1-4-6-7-8-11-14-18-19(22-18)15-12-9-10-13-17(5-2)21-16(3)20/h5,17-19H,2,4,6-8,11,14-15H2,1,3H3

InChI_3D 1S/C19H26O3/c1-4-6-7-8-11-14-18-19(22-18)15-12-9-10-13-17(5-2)21-16(3)20/h5,17-19H,2,4,6-8,11,14-15H2,1,3H3/t17-,18+,19+/m0/s1

AuxInfo 1/0/N:11,5,10,14,6,16,18,17,1,2,15,3,4,13,12,7,19,9,8,20,22,21/rA:48cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;;d5;;;s8;s7;;s3s8;s9;s11;s13;s14;s15;s16s17;s4s6;d7;s8s9;s7s19;s5;s5;s6;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:-.5199,-2.9546,0;-.6932,-3.9395,0;-.3466,-1.9697,0;-.8665,-4.9244,0;-2.1526,-7.2365,0;-1.213,-6.8941,0;.5876,-5.3162,0;;1,0,0;1.5725,-5.4895,0;7.5796,2.3894,0;-.1733,-.9849,0;1.9399,.3413,0;6.6396,2.048,0;2.8799,.6827,0;5.6997,1.7067,0;3.8198,1.024,0;4.7598,1.3654,0;-1.0398,-5.9092,0;.2453,-4.3767,0;.5,.8682,0;-.0549,-6.0825,0;-2.2393,-7.7289,0;-2.5357,-6.9152,0;-.8299,-7.2153,0;-.47,.1707,0;1.0866,-.4924,0;1.6591,-4.9971,0;1.4859,-5.982,0;2.0649,-5.5762,0;7.4089,2.8593,0;7.7502,1.9194,0;8.0496,2.5601,0;-.6657,-.8982,0;.3191,-1.0715,0;1.7693,.8113,0;2.1106,-.1286,0;6.8103,1.5781,0;6.469,2.518,0;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;-1.5322,-5.8226,0;

Duplicates ChEBI191726_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191726_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191726_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191726_s0.sdf

Formula	C₁₉H₂₆O₃
MW	302.41
InChIKey	TZXIQFAHBPZOMM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	11
Unbranched_Chain	7
Chiral_Centers	3
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.62
logP	3.6289
PSA	38.83
MR	89.553
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.02693
PM7_Total_Energy_ev	-3567.34874
PM7_Electronic_Energy_ev	-27040.48483
PM7_Dipole_Debye	2.83128
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.072
PM7_LUMO_Energy_ev	-0.085
PM7_COSMO_Area_square_ang	358.84
PM7_COSMO_Volue_cubic_ang	431.35
PM7_Electron_Affinity_ev	0.085
PM7_Ionization_Energy_ev	10.072
PM7_Energy_Gap_ev	9.987
PM7_Global_Hardness_ev	4.9935
PM7_Global_Softness_ev	0.20026033843997196
PM7_Chemical_Potential_ev	-5.0785
PM7_Electronigativity_ev	5.0785
PM7_Back_Donation_Energy_ev	-1.248375
PM7_Electrophilicity_ev	2.582473440472614
OPENEYE_Name	[(1~{S})-6-[(2~{R},3~{R})-3-heptyloxiran-2-yl]-1-vinyl-hexa-2,4-diynyl] acetate
SMILES	C(#CCC1C(O1)CCCCCCC)C#CC(C=C)OC(=O)C
Canonical_SMILES	CCCCCCC[C@H]1O[C@@H]1CC#CC#C[C@@H](OC(=O)C)C=C
InChI	1/C19H26O3/c1-4-6-7-8-11-14-18-19(22-18)15-12-9-10-13-17(5-2)21-16(3)20/h5,17-19H,2,4,6-8,11,14-15H2,1,3H3
InChI_3D	1S/C19H26O3/c1-4-6-7-8-11-14-18-19(22-18)15-12-9-10-13-17(5-2)21-16(3)20/h5,17-19H,2,4,6-8,11,14-15H2,1,3H3/t17-,18+,19+/m0/s1
AuxInfo	1/0/N:11,5,10,14,6,16,18,17,1,2,15,3,4,13,12,7,19,9,8,20,22,21/rA:48cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;;d5;;;s8;s7;;s3s8;s9;s11;s13;s14;s15;s16s17;s4s6;d7;s8s9;s7s19;s5;s5;s6;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:-.5199,-2.9546,0;-.6932,-3.9395,0;-.3466,-1.9697,0;-.8665,-4.9244,0;-2.1526,-7.2365,0;-1.213,-6.8941,0;.5876,-5.3162,0;;1,0,0;1.5725,-5.4895,0;7.5796,2.3894,0;-.1733,-.9849,0;1.9399,.3413,0;6.6396,2.048,0;2.8799,.6827,0;5.6997,1.7067,0;3.8198,1.024,0;4.7598,1.3654,0;-1.0398,-5.9092,0;.2453,-4.3767,0;.5,.8682,0;-.0549,-6.0825,0;-2.2393,-7.7289,0;-2.5357,-6.9152,0;-.8299,-7.2153,0;-.47,.1707,0;1.0866,-.4924,0;1.6591,-4.9971,0;1.4859,-5.982,0;2.0649,-5.5762,0;7.4089,2.8593,0;7.7502,1.9194,0;8.0496,2.5601,0;-.6657,-.8982,0;.3191,-1.0715,0;1.7693,.8113,0;2.1106,-.1286,0;6.8103,1.5781,0;6.469,2.518,0;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;-1.5322,-5.8226,0;
Duplicates	ChEBI191726_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191726_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191726_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191726_s0.sdf