CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191519_s0 (105309)

Formula C₁₇H₂₆O₂

MW 262.39

InChIKey AOXSLJSDFVRCQA-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 11

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 0

XLogP3 0

XLogP 4.8

logP 3.6109

PSA 32.76

MR 81.1798

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.41599

PM7_Total_Energy_ev -3027.02532

PM7_Electronic_Energy_ev -22065.43107

PM7_Dipole_Debye 3.54989

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.679

PM7_LUMO_Energy_ev -0.076

PM7_COSMO_Area_square_ang 323.84

PM7_COSMO_Volue_cubic_ang 393.38

PM7_Electron_Affinity_ev 0.076

PM7_Ionization_Energy_ev 9.679

PM7_Energy_Gap_ev 9.603

PM7_Global_Hardness_ev 4.8015

PM7_Global_Softness_ev 0.2082682495053629

PM7_Chemical_Potential_ev -4.8775

PM7_Electronigativity_ev 4.8775

PM7_Back_Donation_Energy_ev -1.200375

PM7_Electrophilicity_ev 2.4773514787045716

OPENEYE_Name (3~{S},4~{E})-8-[(2~{R},3~{S})-3-heptyloxiran-2-yl]octa-1,4-dien-6-yn-3-ol

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

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

InChI 1/C17H26O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h4,9,12,15-18H,2-3,5-7,10,13-14H2,1H3

InChI_3D 1S/C17H26O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h4,9,12,15-18H,2-3,5-7,10,13-14H2,1H3/b12-9+/t15-,16-,17+/m0/s1

AuxInfo 1/0/N:9,3,12,5,14,16,15,1,4,13,2,6,11,10,17,8,7,19,18/rA:45cCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;s1;d3;w4;;s7;;s2s7;s8;s9;s11;s12;s13;s14s15;s5s6;s7s8;s17;s3;s3;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;/rC:-2.8198,1.024,0;-1.8799,.6827,0;-7.1708,.7614,0;-3.7598,1.3654,0;-6.4052,1.4047,0;-4.5253,.722,0;;1,0,0;7.5796,2.3894,0;-.9399,.3413,0;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;-5.4653,1.0634,0;.5,.8682,0;-5.1239,2.0033,0;-7.6408,.932,0;-7.0836,.269,0;-3.8469,1.8577,0;-6.4924,1.897,0;-4.4382,.2297,0;-.0866,-.4924,0;1.0866,-.4924,0;7.4089,2.8593,0;7.7502,1.9194,0;8.0496,2.5601,0;-.7693,.8113,0;-1.1106,-.1286,0;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;-5.6359,.5934,0;-5.4456,2.3861,0;

Duplicates ChEBI191519_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191519_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191519_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191519_s0.sdf

Formula	C₁₇H₂₆O₂
MW	262.39
InChIKey	AOXSLJSDFVRCQA-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	11
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	0
XLogP3	0
XLogP	4.8
logP	3.6109
PSA	32.76
MR	81.1798
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.41599
PM7_Total_Energy_ev	-3027.02532
PM7_Electronic_Energy_ev	-22065.43107
PM7_Dipole_Debye	3.54989
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.679
PM7_LUMO_Energy_ev	-0.076
PM7_COSMO_Area_square_ang	323.84
PM7_COSMO_Volue_cubic_ang	393.38
PM7_Electron_Affinity_ev	0.076
PM7_Ionization_Energy_ev	9.679
PM7_Energy_Gap_ev	9.603
PM7_Global_Hardness_ev	4.8015
PM7_Global_Softness_ev	0.2082682495053629
PM7_Chemical_Potential_ev	-4.8775
PM7_Electronigativity_ev	4.8775
PM7_Back_Donation_Energy_ev	-1.200375
PM7_Electrophilicity_ev	2.4773514787045716
OPENEYE_Name	(3~{S},4~{E})-8-[(2~{R},3~{S})-3-heptyloxiran-2-yl]octa-1,4-dien-6-yn-3-ol
SMILES	C(#CCC1C(O1)CCCCCCC)C=CC(C=C)O
Canonical_SMILES	CCCCCCC[C@@H]1O[C@@H]1CC#C/C=C/[C@H](C=C)O
InChI	1/C17H26O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h4,9,12,15-18H,2-3,5-7,10,13-14H2,1H3
InChI_3D	1S/C17H26O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h4,9,12,15-18H,2-3,5-7,10,13-14H2,1H3/b12-9+/t15-,16-,17+/m0/s1
AuxInfo	1/0/N:9,3,12,5,14,16,15,1,4,13,2,6,11,10,17,8,7,19,18/rA:45cCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;s1;d3;w4;;s7;;s2s7;s8;s9;s11;s12;s13;s14s15;s5s6;s7s8;s17;s3;s3;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;/rC:-2.8198,1.024,0;-1.8799,.6827,0;-7.1708,.7614,0;-3.7598,1.3654,0;-6.4052,1.4047,0;-4.5253,.722,0;;1,0,0;7.5796,2.3894,0;-.9399,.3413,0;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;-5.4653,1.0634,0;.5,.8682,0;-5.1239,2.0033,0;-7.6408,.932,0;-7.0836,.269,0;-3.8469,1.8577,0;-6.4924,1.897,0;-4.4382,.2297,0;-.0866,-.4924,0;1.0866,-.4924,0;7.4089,2.8593,0;7.7502,1.9194,0;8.0496,2.5601,0;-.7693,.8113,0;-1.1106,-.1286,0;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;-5.6359,.5934,0;-5.4456,2.3861,0;
Duplicates	ChEBI191519_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191519_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191519_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191519_s0.sdf