CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179594 (95561)

Formula C₁₉H₃₄O

MW 278.48

InChIKey POOQINPZQWHSMY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 54

Rotat_Bonds 13

Unbranched_Chain 12

Chiral_Centers 2

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 6.38

logP 6.1971

PSA 12.53

MR 91.47

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.28304

PM7_Total_Energy_ev -3087.54852

PM7_Electronic_Energy_ev -24053.59497

PM7_Dipole_Debye 2.19123

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.652

PM7_LUMO_Energy_ev 0.863

PM7_COSMO_Area_square_ang 373.42

PM7_COSMO_Volue_cubic_ang 427.41

PM7_Electron_Affinity_ev -0.863

PM7_Ionization_Energy_ev 9.652

PM7_Energy_Gap_ev 10.515

PM7_Global_Hardness_ev 5.2575

PM7_Global_Softness_ev 0.1902044698050404

PM7_Chemical_Potential_ev -4.3945

PM7_Electronigativity_ev 4.3945

PM7_Back_Donation_Energy_ev -1.314375

PM7_Electrophilicity_ev 1.836579196386115

OPENEYE_Name (2~{R},3~{S})-2-[(2~{Z},5~{Z})-dodeca-2,5-dienyl]-3-pentyl-oxirane

SMILES C(=CCC1C(O1)CCCCC)CC=CCCCCCC

Canonical_SMILES CCCCCC/C=CC/C=CC[C@H]1O[C@H]1CCCCC

InChI 1/C19H34O/c1-3-5-7-8-9-10-11-12-13-15-17-19-18(20-19)16-14-6-4-2/h10-11,13,15,18-19H,3-9,12,14,16-17H2,1-2H3

InChI_3D 1S/C19H34O/c1-3-5-7-8-9-10-11-12-13-15-17-19-18(20-19)16-14-6-4-2/h10-11,13,15,18-19H,3-9,12,14,16-17H2,1-2H3/b11-10-,15-13-/t18-,19+/m0/s1

AuxInfo 1/0/N:8,7,14,13,18,17,19,15,11,4,2,9,1,16,3,12,10,6,5,20/rA:54cCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;s5;;;s1s2;s3s5;s4;s6;s7;s8;s11;s12;s13s16;s14;s15s18;s5s6;s1;s2;s3;s4;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;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;;1,0,0;5.6997,1.7067,0;-3.742,-11.2721,0;-1.5894,-4.0356,0;-.3033,-1.7235,0;-2.8756,-6.3477,0;1.9399,.3413,0;4.7598,1.3654,0;-3.5687,-10.2872,0;-3.0489,-7.3326,0;2.8799,.6827,0;3.8198,1.024,0;-3.3954,-9.3023,0;-3.2221,-8.3175,0;.5,.8682,0;-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;5.8704,1.2367,0;5.529,2.1767,0;6.1697,1.8774,0;-3.2496,-11.3587,0;-4.2345,-11.1854,0;-3.8287,-11.7645,0;-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;1.7693,.8113,0;2.1106,-.1286,0;4.5891,1.8353,0;4.9304,.8954,0;-4.0612,-10.2006,0;-3.0763,-10.3739,0;-2.5564,-7.4192,0;-3.5413,-7.2459,0;2.7092,1.1527,0;3.0505,.2127,0;3.6491,1.494,0;3.9905,.5541,0;-3.8879,-9.2157,0;-2.903,-9.389,0;-2.7297,-8.4041,0;-3.7146,-8.2308,0;

Duplicates ChEBI179594

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179594.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179594.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179594.sdf

Formula	C₁₉H₃₄O
MW	278.48
InChIKey	POOQINPZQWHSMY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	54
Rotat_Bonds	13
Unbranched_Chain	12
Chiral_Centers	2
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	6.38
logP	6.1971
PSA	12.53
MR	91.47
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.28304
PM7_Total_Energy_ev	-3087.54852
PM7_Electronic_Energy_ev	-24053.59497
PM7_Dipole_Debye	2.19123
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.652
PM7_LUMO_Energy_ev	0.863
PM7_COSMO_Area_square_ang	373.42
PM7_COSMO_Volue_cubic_ang	427.41
PM7_Electron_Affinity_ev	-0.863
PM7_Ionization_Energy_ev	9.652
PM7_Energy_Gap_ev	10.515
PM7_Global_Hardness_ev	5.2575
PM7_Global_Softness_ev	0.1902044698050404
PM7_Chemical_Potential_ev	-4.3945
PM7_Electronigativity_ev	4.3945
PM7_Back_Donation_Energy_ev	-1.314375
PM7_Electrophilicity_ev	1.836579196386115
OPENEYE_Name	(2~{R},3~{S})-2-[(2~{Z},5~{Z})-dodeca-2,5-dienyl]-3-pentyl-oxirane
SMILES	C(=CCC1C(O1)CCCCC)CC=CCCCCCC
Canonical_SMILES	CCCCCC/C=CC/C=CC[C@H]1O[C@H]1CCCCC
InChI	1/C19H34O/c1-3-5-7-8-9-10-11-12-13-15-17-19-18(20-19)16-14-6-4-2/h10-11,13,15,18-19H,3-9,12,14,16-17H2,1-2H3
InChI_3D	1S/C19H34O/c1-3-5-7-8-9-10-11-12-13-15-17-19-18(20-19)16-14-6-4-2/h10-11,13,15,18-19H,3-9,12,14,16-17H2,1-2H3/b11-10-,15-13-/t18-,19+/m0/s1
AuxInfo	1/0/N:8,7,14,13,18,17,19,15,11,4,2,9,1,16,3,12,10,6,5,20/rA:54cCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;s5;;;s1s2;s3s5;s4;s6;s7;s8;s11;s12;s13s16;s14;s15s18;s5s6;s1;s2;s3;s4;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;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;;1,0,0;5.6997,1.7067,0;-3.742,-11.2721,0;-1.5894,-4.0356,0;-.3033,-1.7235,0;-2.8756,-6.3477,0;1.9399,.3413,0;4.7598,1.3654,0;-3.5687,-10.2872,0;-3.0489,-7.3326,0;2.8799,.6827,0;3.8198,1.024,0;-3.3954,-9.3023,0;-3.2221,-8.3175,0;.5,.8682,0;-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;5.8704,1.2367,0;5.529,2.1767,0;6.1697,1.8774,0;-3.2496,-11.3587,0;-4.2345,-11.1854,0;-3.8287,-11.7645,0;-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;1.7693,.8113,0;2.1106,-.1286,0;4.5891,1.8353,0;4.9304,.8954,0;-4.0612,-10.2006,0;-3.0763,-10.3739,0;-2.5564,-7.4192,0;-3.5413,-7.2459,0;2.7092,1.1527,0;3.0505,.2127,0;3.6491,1.494,0;3.9905,.5541,0;-3.8879,-9.2157,0;-2.903,-9.389,0;-2.7297,-8.4041,0;-3.7146,-8.2308,0;
Duplicates	ChEBI179594
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179594.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179594.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179594.sdf