CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179590 (95558)

Formula C₁₉H₃₄O

MW 278.48

InChIKey XOZVBTAYAJNHHT-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 9

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 5.97

logP 6.1971

PSA 12.53

MR 91.47

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.36563

PM7_Total_Energy_ev -3087.47955

PM7_Electronic_Energy_ev -25490.60053

PM7_Dipole_Debye 2.04343

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.638

PM7_LUMO_Energy_ev 1.003

PM7_COSMO_Area_square_ang 352.74

PM7_COSMO_Volue_cubic_ang 432.04

PM7_Electron_Affinity_ev -1.003

PM7_Ionization_Energy_ev 9.638

PM7_Energy_Gap_ev 10.641

PM7_Global_Hardness_ev 5.3205

PM7_Global_Softness_ev 0.18795226012592803

PM7_Chemical_Potential_ev -4.3175

PM7_Electronigativity_ev 4.3175

PM7_Back_Donation_Energy_ev -1.330125

PM7_Electrophilicity_ev 1.7517908326285123

OPENEYE_Name (2~{R},3~{S})-2-[(~{Z})-non-2-enyl]-3-[(~{Z})-oct-2-enyl]oxirane

SMILES C(=CCCCCC)CC1C(O1)CC=CCCCCCC

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

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

InChI_3D 1S/C19H34O/c1-3-5-7-9-11-13-15-17-19-18(20-19)16-14-12-10-8-6-4-2/h12-15,18-19H,3-11,16-17H2,1-2H3/b14-12-,15-13-/t18-,19+/m0/s1

AuxInfo 1/0/N:8,7,14,13,18,17,19,15,16,11,12,3,4,1,2,9,10,5,6,20/rA:54cCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;s5;;;s1s5;s2s6;s3;s4;s7;s8;s11;s12;s13s15;s14;s16s18;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:-.4766,-2.7084,0;2.8799,.6827,0;.2897,-3.3509,0;3.6455,.0393,0;;1,0,0;-.5767,-8.2753,0;2.5993,-5.8688,0;-.3033,-1.7235,0;1.9399,.3413,0;.1164,-4.3358,0;3.4711,-.9453,0;-.4034,-7.2904,0;2.7737,-4.8841,0;-.0569,-5.3206,0;3.2967,-1.93,0;-.2302,-6.3055,0;2.948,-3.8994,0;3.1224,-2.9147,0;.5,.8682,0;-.9463,-2.8796,0;2.9671,1.175,0;.7595,-3.1797,0;4.1154,.21,0;-.47,.1707,0;1.0866,-.4924,0;-1.0692,-8.1886,0;-.0843,-8.3619,0;-.6634,-8.7677,0;2.107,-5.7816,0;3.0916,-5.9559,0;2.5121,-6.3611,0;.1892,-1.8102,0;-.7957,-1.6369,0;2.1106,-.1286,0;1.7693,.8113,0;-.376,-4.2491,0;.6089,-4.4224,0;2.9788,-.8582,0;3.9634,-1.0325,0;.089,-7.377,0;-.8959,-7.2037,0;3.266,-4.9713,0;2.2813,-4.7969,0;-.5493,-5.234,0;.4356,-5.4073,0;2.8044,-1.8428,0;3.7891,-2.0172,0;.2623,-6.3922,0;-.7226,-6.2189,0;3.4404,-3.9866,0;2.4557,-3.8122,0;2.63,-2.8275,0;3.6147,-3.0019,0;

Duplicates ChEBI179590

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179590.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179590.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179590.sdf

Formula	C₁₉H₃₄O
MW	278.48
InChIKey	XOZVBTAYAJNHHT-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	9
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	5.97
logP	6.1971
PSA	12.53
MR	91.47
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.36563
PM7_Total_Energy_ev	-3087.47955
PM7_Electronic_Energy_ev	-25490.60053
PM7_Dipole_Debye	2.04343
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.638
PM7_LUMO_Energy_ev	1.003
PM7_COSMO_Area_square_ang	352.74
PM7_COSMO_Volue_cubic_ang	432.04
PM7_Electron_Affinity_ev	-1.003
PM7_Ionization_Energy_ev	9.638
PM7_Energy_Gap_ev	10.641
PM7_Global_Hardness_ev	5.3205
PM7_Global_Softness_ev	0.18795226012592803
PM7_Chemical_Potential_ev	-4.3175
PM7_Electronigativity_ev	4.3175
PM7_Back_Donation_Energy_ev	-1.330125
PM7_Electrophilicity_ev	1.7517908326285123
OPENEYE_Name	(2~{R},3~{S})-2-[(~{Z})-non-2-enyl]-3-[(~{Z})-oct-2-enyl]oxirane
SMILES	C(=CCCCCC)CC1C(O1)CC=CCCCCCC
Canonical_SMILES	CCCCCC/C=CC[C@H]1O[C@H]1C/C=CCCCCC
InChI	1/C19H34O/c1-3-5-7-9-11-13-15-17-19-18(20-19)16-14-12-10-8-6-4-2/h12-15,18-19H,3-11,16-17H2,1-2H3
InChI_3D	1S/C19H34O/c1-3-5-7-9-11-13-15-17-19-18(20-19)16-14-12-10-8-6-4-2/h12-15,18-19H,3-11,16-17H2,1-2H3/b14-12-,15-13-/t18-,19+/m0/s1
AuxInfo	1/0/N:8,7,14,13,18,17,19,15,16,11,12,3,4,1,2,9,10,5,6,20/rA:54cCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;s5;;;s1s5;s2s6;s3;s4;s7;s8;s11;s12;s13s15;s14;s16s18;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:-.4766,-2.7084,0;2.8799,.6827,0;.2897,-3.3509,0;3.6455,.0393,0;;1,0,0;-.5767,-8.2753,0;2.5993,-5.8688,0;-.3033,-1.7235,0;1.9399,.3413,0;.1164,-4.3358,0;3.4711,-.9453,0;-.4034,-7.2904,0;2.7737,-4.8841,0;-.0569,-5.3206,0;3.2967,-1.93,0;-.2302,-6.3055,0;2.948,-3.8994,0;3.1224,-2.9147,0;.5,.8682,0;-.9463,-2.8796,0;2.9671,1.175,0;.7595,-3.1797,0;4.1154,.21,0;-.47,.1707,0;1.0866,-.4924,0;-1.0692,-8.1886,0;-.0843,-8.3619,0;-.6634,-8.7677,0;2.107,-5.7816,0;3.0916,-5.9559,0;2.5121,-6.3611,0;.1892,-1.8102,0;-.7957,-1.6369,0;2.1106,-.1286,0;1.7693,.8113,0;-.376,-4.2491,0;.6089,-4.4224,0;2.9788,-.8582,0;3.9634,-1.0325,0;.089,-7.377,0;-.8959,-7.2037,0;3.266,-4.9713,0;2.2813,-4.7969,0;-.5493,-5.234,0;.4356,-5.4073,0;2.8044,-1.8428,0;3.7891,-2.0172,0;.2623,-6.3922,0;-.7226,-6.2189,0;3.4404,-3.9866,0;2.4557,-3.8122,0;2.63,-2.8275,0;3.6147,-3.0019,0;
Duplicates	ChEBI179590
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179590.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179590.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179590.sdf