CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191647_s0 (105422)

Formula C₁₉H₂₆O₃

MW 302.41

InChIKey DFNOHNMHWQVJHX-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 5.21

logP 3.6289

PSA 38.83

MR 89.553

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.99631

PM7_Total_Energy_ev -3567.44088

PM7_Electronic_Energy_ev -26925.67816

PM7_Dipole_Debye 1.74217

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.061

PM7_LUMO_Energy_ev 0.04

PM7_COSMO_Area_square_ang 355.66

PM7_COSMO_Volue_cubic_ang 438.57

PM7_Electron_Affinity_ev -0.04

PM7_Ionization_Energy_ev 10.061

PM7_Energy_Gap_ev 10.101

PM7_Global_Hardness_ev 5.0505

PM7_Global_Softness_ev 0.198000198000198

PM7_Chemical_Potential_ev -5.0105

PM7_Electronigativity_ev 5.0105

PM7_Back_Donation_Energy_ev -1.262625

PM7_Electrophilicity_ev 2.4854084001584003

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

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

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

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/h4,17-19H,1,5-8,11,14-15H2,2-3H3

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/h4,17-19H,1,5-8,11,14-15H2,2-3H3/t17-,18+,19+/m0/s1

AuxInfo 1/0/N:5,11,10,6,15,13,16,18,1,2,17,3,4,14,12,7,19,9,8,20,22,21/rA:48cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;;d5;;;s8;s7;;s3s8;s6;s9;s11;s13;s14;s16s17;s4s15;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;6.814,3.0327,0;6.6396,2.048,0;.5876,-5.3162,0;;1,0,0;1.5725,-5.4895,0;-2.1979,-6.7208,0;-.1733,-.9849,0;5.6997,1.7067,0;1.9399,.3413,0;-1.213,-6.8941,0;4.7598,1.3654,0;2.8799,.6827,0;3.8198,1.024,0;-1.0398,-5.9092,0;.2453,-4.3767,0;.5,.8682,0;-.0549,-6.0825,0;7.284,3.2034,0;6.4312,3.3544,0;7.0224,1.7264,0;-.47,.1707,0;1.0866,-.4924,0;1.6591,-4.9971,0;1.4859,-5.982,0;2.0649,-5.5762,0;-2.2846,-7.2132,0;-2.1113,-6.2284,0;-2.6903,-6.6342,0;-.6657,-.8982,0;.3191,-1.0715,0;5.529,2.1767,0;5.8704,1.2367,0;1.7693,.8113,0;2.1106,-.1286,0;-.7206,-6.9807,0;-1.2997,-7.3865,0;4.5891,1.8353,0;4.9304,.8954,0;3.0505,.2127,0;2.7092,1.1527,0;3.6491,1.494,0;3.9905,.5541,0;-1.5322,-5.8226,0;

Duplicates ChEBI191647_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191647_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191647_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191647_s0.sdf

Formula	C₁₉H₂₆O₃
MW	302.41
InChIKey	DFNOHNMHWQVJHX-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	5.21
logP	3.6289
PSA	38.83
MR	89.553
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.99631
PM7_Total_Energy_ev	-3567.44088
PM7_Electronic_Energy_ev	-26925.67816
PM7_Dipole_Debye	1.74217
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.061
PM7_LUMO_Energy_ev	0.04
PM7_COSMO_Area_square_ang	355.66
PM7_COSMO_Volue_cubic_ang	438.57
PM7_Electron_Affinity_ev	-0.04
PM7_Ionization_Energy_ev	10.061
PM7_Energy_Gap_ev	10.101
PM7_Global_Hardness_ev	5.0505
PM7_Global_Softness_ev	0.198000198000198
PM7_Chemical_Potential_ev	-5.0105
PM7_Electronigativity_ev	5.0105
PM7_Back_Donation_Energy_ev	-1.262625
PM7_Electrophilicity_ev	2.4854084001584003
OPENEYE_Name	[(1~{S})-1-ethyl-6-[(2~{R},3~{R})-3-hept-6-enyloxiran-2-yl]hexa-2,4-diynyl] acetate
SMILES	C(#CCC1C(O1)CCCCCC=C)C#CC(CC)OC(=O)C
Canonical_SMILES	C=CCCCCC[C@H]1O[C@@H]1CC#CC#C[C@@H](OC(=O)C)CC
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/h4,17-19H,1,5-8,11,14-15H2,2-3H3
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/h4,17-19H,1,5-8,11,14-15H2,2-3H3/t17-,18+,19+/m0/s1
AuxInfo	1/0/N:5,11,10,6,15,13,16,18,1,2,17,3,4,14,12,7,19,9,8,20,22,21/rA:48cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;;d5;;;s8;s7;;s3s8;s6;s9;s11;s13;s14;s16s17;s4s15;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;6.814,3.0327,0;6.6396,2.048,0;.5876,-5.3162,0;;1,0,0;1.5725,-5.4895,0;-2.1979,-6.7208,0;-.1733,-.9849,0;5.6997,1.7067,0;1.9399,.3413,0;-1.213,-6.8941,0;4.7598,1.3654,0;2.8799,.6827,0;3.8198,1.024,0;-1.0398,-5.9092,0;.2453,-4.3767,0;.5,.8682,0;-.0549,-6.0825,0;7.284,3.2034,0;6.4312,3.3544,0;7.0224,1.7264,0;-.47,.1707,0;1.0866,-.4924,0;1.6591,-4.9971,0;1.4859,-5.982,0;2.0649,-5.5762,0;-2.2846,-7.2132,0;-2.1113,-6.2284,0;-2.6903,-6.6342,0;-.6657,-.8982,0;.3191,-1.0715,0;5.529,2.1767,0;5.8704,1.2367,0;1.7693,.8113,0;2.1106,-.1286,0;-.7206,-6.9807,0;-1.2997,-7.3865,0;4.5891,1.8353,0;4.9304,.8954,0;3.0505,.2127,0;2.7092,1.1527,0;3.6491,1.494,0;3.9905,.5541,0;-1.5322,-5.8226,0;
Duplicates	ChEBI191647_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191647_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191647_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191647_s0.sdf