CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192734_s0 (106292)

Formula C₁₉H₃₂O₃

MW 308.46

InChIKey WJRQEOOGBUSIOJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 54

Rotat_Bonds 14

Unbranched_Chain 8

Chiral_Centers 2

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 0

XLogP3 0

XLogP 4.66

logP 4.9601

PSA 38.83

MR 92.755

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.23646

PM7_Total_Energy_ev -3651.16118

PM7_Electronic_Energy_ev -28343.51743

PM7_Dipole_Debye 2.37805

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.735

PM7_LUMO_Energy_ev 0.805

PM7_COSMO_Area_square_ang 379.15

PM7_COSMO_Volue_cubic_ang 452.64

PM7_Electron_Affinity_ev -0.805

PM7_Ionization_Energy_ev 9.735

PM7_Energy_Gap_ev 10.54

PM7_Global_Hardness_ev 5.27

PM7_Global_Softness_ev 0.18975332068311196

PM7_Chemical_Potential_ev -4.465

PM7_Electronigativity_ev 4.465

PM7_Back_Donation_Energy_ev -1.3175

PM7_Electrophilicity_ev 1.891482447817837

OPENEYE_Name methyl 8-[(2~{R},3~{R})-3-[(2~{E},5~{E})-octa-2,5-dienyl]oxiran-2-yl]octanoate

SMILES C(=CCC1C(O1)CCCCCCCC(=O)OC)CC=CCC

Canonical_SMILES CC/C=C/C/C=C/C[C@H]1O[C@@H]1CCCCCCCC(=O)OC

InChI 1/C19H32O3/c1-3-4-5-6-8-11-14-17-18(22-17)15-12-9-7-10-13-16-19(20)21-2/h4-5,8,11,17-18H,3,6-7,9-10,12-16H2,1-2H3

InChI_3D 1S/C19H32O3/c1-3-4-5-6-8-11-14-17-18(22-17)15-12-9-7-10-13-16-19(20)21-2/h4-5,8,11,17-18H,3,6-7,9-10,12-16H2,1-2H3/b5-4+,11-8+/t17-,18-/m1/s1

AuxInfo 1/0/N:8,9,12,4,2,10,19,1,18,17,3,16,15,11,14,13,6,7,5,20,22,21/rA:54cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s6;;;s1s2;s3s6;s4s8;s5;s7;s13;s14;s15;s16;s17s18;d5;s6s7;s5s9;s1;s2;s3;s4;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:-1.4161,-3.0508,0;-1.7627,-5.0205,0;-.4766,-2.7084,0;-2.7023,-5.3629,0;8.5195,2.7307,0;;1,0,0;-3.0489,-7.3326,0;10.225,2.4287,0;-1.5894,-4.0356,0;-.3033,-1.7235,0;-2.8756,-6.3477,0;7.5796,2.3894,0;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;8.6939,3.7154,0;.5,.8682,0;9.2851,2.0874,0;-1.7993,-2.7295,0;-1.3796,-5.3418,0;-.0934,-3.0296,0;-3.0854,-5.0416,0;-.47,.1707,0;1.0866,-.4924,0;-2.5564,-7.4192,0;-3.5413,-7.2459,0;-3.1355,-7.825,0;10.3957,1.9587,0;10.0544,2.8987,0;10.695,2.5994,0;-1.097,-4.1223,0;-2.0818,-3.949,0;-.7957,-1.6369,0;.1892,-1.8102,0;-2.3831,-6.4344,0;-3.368,-6.2611,0;7.7502,1.9194,0;7.4089,2.8593,0;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;

Duplicates ChEBI192734_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192734_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192734_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192734_s0.sdf

Formula	C₁₉H₃₂O₃
MW	308.46
InChIKey	WJRQEOOGBUSIOJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	54
Rotat_Bonds	14
Unbranched_Chain	8
Chiral_Centers	2
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	0
XLogP3	0
XLogP	4.66
logP	4.9601
PSA	38.83
MR	92.755
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.23646
PM7_Total_Energy_ev	-3651.16118
PM7_Electronic_Energy_ev	-28343.51743
PM7_Dipole_Debye	2.37805
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.735
PM7_LUMO_Energy_ev	0.805
PM7_COSMO_Area_square_ang	379.15
PM7_COSMO_Volue_cubic_ang	452.64
PM7_Electron_Affinity_ev	-0.805
PM7_Ionization_Energy_ev	9.735
PM7_Energy_Gap_ev	10.54
PM7_Global_Hardness_ev	5.27
PM7_Global_Softness_ev	0.18975332068311196
PM7_Chemical_Potential_ev	-4.465
PM7_Electronigativity_ev	4.465
PM7_Back_Donation_Energy_ev	-1.3175
PM7_Electrophilicity_ev	1.891482447817837
OPENEYE_Name	methyl 8-[(2~{R},3~{R})-3-[(2~{E},5~{E})-octa-2,5-dienyl]oxiran-2-yl]octanoate
SMILES	C(=CCC1C(O1)CCCCCCCC(=O)OC)CC=CCC
Canonical_SMILES	CC/C=C/C/C=C/C[C@H]1O[C@@H]1CCCCCCCC(=O)OC
InChI	1/C19H32O3/c1-3-4-5-6-8-11-14-17-18(22-17)15-12-9-7-10-13-16-19(20)21-2/h4-5,8,11,17-18H,3,6-7,9-10,12-16H2,1-2H3
InChI_3D	1S/C19H32O3/c1-3-4-5-6-8-11-14-17-18(22-17)15-12-9-7-10-13-16-19(20)21-2/h4-5,8,11,17-18H,3,6-7,9-10,12-16H2,1-2H3/b5-4+,11-8+/t17-,18-/m1/s1
AuxInfo	1/0/N:8,9,12,4,2,10,19,1,18,17,3,16,15,11,14,13,6,7,5,20,22,21/rA:54cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s6;;;s1s2;s3s6;s4s8;s5;s7;s13;s14;s15;s16;s17s18;d5;s6s7;s5s9;s1;s2;s3;s4;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:-1.4161,-3.0508,0;-1.7627,-5.0205,0;-.4766,-2.7084,0;-2.7023,-5.3629,0;8.5195,2.7307,0;;1,0,0;-3.0489,-7.3326,0;10.225,2.4287,0;-1.5894,-4.0356,0;-.3033,-1.7235,0;-2.8756,-6.3477,0;7.5796,2.3894,0;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;8.6939,3.7154,0;.5,.8682,0;9.2851,2.0874,0;-1.7993,-2.7295,0;-1.3796,-5.3418,0;-.0934,-3.0296,0;-3.0854,-5.0416,0;-.47,.1707,0;1.0866,-.4924,0;-2.5564,-7.4192,0;-3.5413,-7.2459,0;-3.1355,-7.825,0;10.3957,1.9587,0;10.0544,2.8987,0;10.695,2.5994,0;-1.097,-4.1223,0;-2.0818,-3.949,0;-.7957,-1.6369,0;.1892,-1.8102,0;-2.3831,-6.4344,0;-3.368,-6.2611,0;7.7502,1.9194,0;7.4089,2.8593,0;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;
Duplicates	ChEBI192734_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192734_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192734_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192734_s0.sdf