CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179591 (95559)

Formula C₁₉H₃₄O

MW 278.48

InChIKey BDTRZWQPTAKTIF-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 15

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 -53.93816

PM7_Total_Energy_ev -3087.5356

PM7_Electronic_Energy_ev -24843.38764

PM7_Dipole_Debye 2.4024

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.71

PM7_LUMO_Energy_ev 0.921

PM7_COSMO_Area_square_ang 360.36

PM7_COSMO_Volue_cubic_ang 428.34

PM7_Electron_Affinity_ev -0.921

PM7_Ionization_Energy_ev 9.71

PM7_Energy_Gap_ev 10.631

PM7_Global_Hardness_ev 5.3155

PM7_Global_Softness_ev 0.18812905653278147

PM7_Chemical_Potential_ev -4.3945

PM7_Electronigativity_ev 4.3945

PM7_Back_Donation_Energy_ev -1.328875

PM7_Electrophilicity_ev 1.8165393895212116

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

SMILES C(=CCC1C(O1)CC)CC=CCCCCCCCCC

Canonical_SMILES CCCCCCCCC/C=CC/C=CC[C@@H]1O[C@@H]1CC

InChI 1/C19H34O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-18(4-2)20-19/h12-13,15-16,18-19H,3-11,14,17H2,1-2H3

InChI_3D 1S/C19H34O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-18(4-2)20-19/h12-13,15-16,18-19H,3-11,14,17H2,1-2H3/b13-12-,16-15-/t18-,19+/m1/s1

AuxInfo 1/0/N:8,7,13,12,15,17,19,18,16,14,11,4,2,9,1,3,10,6,5,20/rA:54cCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;s5;;;s1s2;s3s5;s4;s6s7;s8;s11;s13;s14;s15;s16;s17s18;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;2.8799,.6827,0;-4.2619,-14.2267,0;-1.5894,-4.0356,0;-.3033,-1.7235,0;-2.8756,-6.3477,0;1.9399,.3413,0;-4.0886,-13.2418,0;-3.0489,-7.3326,0;-3.9153,-12.257,0;-3.2221,-8.3175,0;-3.742,-11.2721,0;-3.3954,-9.3023,0;-3.5687,-10.2872,0;.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;3.0505,.2127,0;2.7092,1.1527,0;3.3498,.8534,0;-3.7695,-14.3133,0;-4.7543,-14.14,0;-4.3485,-14.7191,0;-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;-4.581,-13.1552,0;-3.5962,-13.3285,0;-2.5564,-7.4192,0;-3.5413,-7.2459,0;-4.4078,-12.1703,0;-3.4229,-12.3436,0;-2.7297,-8.4041,0;-3.7146,-8.2308,0;-4.2345,-11.1854,0;-3.2496,-11.3587,0;-2.903,-9.389,0;-3.8879,-9.2157,0;-4.0612,-10.2006,0;-3.0763,-10.3739,0;

Duplicates ChEBI179591;ChEBI179592

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179591.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179591.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179591.sdf

Formula	C₁₉H₃₄O
MW	278.48
InChIKey	BDTRZWQPTAKTIF-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	15
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	-53.93816
PM7_Total_Energy_ev	-3087.5356
PM7_Electronic_Energy_ev	-24843.38764
PM7_Dipole_Debye	2.4024
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.71
PM7_LUMO_Energy_ev	0.921
PM7_COSMO_Area_square_ang	360.36
PM7_COSMO_Volue_cubic_ang	428.34
PM7_Electron_Affinity_ev	-0.921
PM7_Ionization_Energy_ev	9.71
PM7_Energy_Gap_ev	10.631
PM7_Global_Hardness_ev	5.3155
PM7_Global_Softness_ev	0.18812905653278147
PM7_Chemical_Potential_ev	-4.3945
PM7_Electronigativity_ev	4.3945
PM7_Back_Donation_Energy_ev	-1.328875
PM7_Electrophilicity_ev	1.8165393895212116
OPENEYE_Name	(2~{R},3~{S})-2-ethyl-3-[(2~{Z},5~{Z})-pentadeca-2,5-dienyl]oxirane
SMILES	C(=CCC1C(O1)CC)CC=CCCCCCCCCC
Canonical_SMILES	CCCCCCCCC/C=CC/C=CC[C@@H]1O[C@@H]1CC
InChI	1/C19H34O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-18(4-2)20-19/h12-13,15-16,18-19H,3-11,14,17H2,1-2H3
InChI_3D	1S/C19H34O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-18(4-2)20-19/h12-13,15-16,18-19H,3-11,14,17H2,1-2H3/b13-12-,16-15-/t18-,19+/m1/s1
AuxInfo	1/0/N:8,7,13,12,15,17,19,18,16,14,11,4,2,9,1,3,10,6,5,20/rA:54cCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;s5;;;s1s2;s3s5;s4;s6s7;s8;s11;s13;s14;s15;s16;s17s18;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;2.8799,.6827,0;-4.2619,-14.2267,0;-1.5894,-4.0356,0;-.3033,-1.7235,0;-2.8756,-6.3477,0;1.9399,.3413,0;-4.0886,-13.2418,0;-3.0489,-7.3326,0;-3.9153,-12.257,0;-3.2221,-8.3175,0;-3.742,-11.2721,0;-3.3954,-9.3023,0;-3.5687,-10.2872,0;.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;3.0505,.2127,0;2.7092,1.1527,0;3.3498,.8534,0;-3.7695,-14.3133,0;-4.7543,-14.14,0;-4.3485,-14.7191,0;-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;-4.581,-13.1552,0;-3.5962,-13.3285,0;-2.5564,-7.4192,0;-3.5413,-7.2459,0;-4.4078,-12.1703,0;-3.4229,-12.3436,0;-2.7297,-8.4041,0;-3.7146,-8.2308,0;-4.2345,-11.1854,0;-3.2496,-11.3587,0;-2.903,-9.389,0;-3.8879,-9.2157,0;-4.0612,-10.2006,0;-3.0763,-10.3739,0;
Duplicates	ChEBI179591;ChEBI179592
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179591.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179591.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179591.sdf