CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179588 (95557)

Formula C₁₉H₃₄O

MW 278.48

InChIKey VKFUITAUPPZRKE-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 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 -50.08792

PM7_Total_Energy_ev -3087.52306

PM7_Electronic_Energy_ev -22403.1859

PM7_Dipole_Debye 2.22551

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.771

PM7_LUMO_Energy_ev 0.919

PM7_COSMO_Area_square_ang 397.89

PM7_COSMO_Volue_cubic_ang 420.4

PM7_Electron_Affinity_ev -0.919

PM7_Ionization_Energy_ev 9.771

PM7_Energy_Gap_ev 10.69

PM7_Global_Hardness_ev 5.345

PM7_Global_Softness_ev 0.18709073900841908

PM7_Chemical_Potential_ev -4.426

PM7_Electronigativity_ev 4.426

PM7_Back_Donation_Energy_ev -1.33625

PM7_Electrophilicity_ev 1.8325047708138447

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

SMILES C(=CCC)CC1C(O1)CC=CCCCCCCCCC

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

InChI 1/C19H34O/c1-3-5-7-8-9-10-11-12-13-15-17-19-18(20-19)16-14-6-4-2/h6,13-15,18-19H,3-5,7-12,16-17H2,1-2H3

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/h6,13-15,18-19H,3-5,7-12,16-17H2,1-2H3/b14-6-,15-13-/t18-,19+/m0/s1

AuxInfo 1/0/N:8,7,13,11,15,3,17,19,18,16,14,12,4,1,2,9,10,5,6,20/rA:54cCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;s5;;;s1s5;s2s6;s3s7;s4;s8;s12;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:-.4766,-2.7084,0;2.8799,.6827,0;-1.4161,-3.0508,0;3.6455,.0393,0;;1,0,0;-1.7627,-5.0205,0;2.0762,-8.8228,0;-.3033,-1.7235,0;1.9399,.3413,0;-1.5894,-4.0356,0;3.4711,-.9453,0;2.2506,-7.8381,0;3.2967,-1.93,0;2.4249,-6.8534,0;3.1224,-2.9147,0;2.5993,-5.8688,0;2.948,-3.8994,0;2.7737,-4.8841,0;.5,.8682,0;-.0934,-3.0296,0;2.9671,1.175,0;-1.7993,-2.7295,0;4.1154,.21,0;-.47,.1707,0;1.0866,-.4924,0;-1.2703,-5.1071,0;-2.2551,-4.9338,0;-1.8494,-5.5129,0;1.5839,-8.7356,0;2.5686,-8.91,0;1.989,-9.3151,0;-.7957,-1.6369,0;.1892,-1.8102,0;2.1106,-.1286,0;1.7693,.8113,0;-1.097,-4.1223,0;-2.0818,-3.949,0;2.9788,-.8582,0;3.9634,-1.0325,0;2.7429,-7.9253,0;1.7582,-7.7509,0;2.8044,-1.8428,0;3.7891,-2.0172,0;2.9173,-6.9406,0;1.9326,-6.7663,0;2.63,-2.8275,0;3.6147,-3.0019,0;3.0916,-5.9559,0;2.107,-5.7816,0;2.4557,-3.8122,0;3.4404,-3.9866,0;3.266,-4.9713,0;2.2813,-4.7969,0;

Duplicates ChEBI179588;ChEBI179589

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179588.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179588.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179588.sdf

Formula	C₁₉H₃₄O
MW	278.48
InChIKey	VKFUITAUPPZRKE-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	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	-50.08792
PM7_Total_Energy_ev	-3087.52306
PM7_Electronic_Energy_ev	-22403.1859
PM7_Dipole_Debye	2.22551
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.771
PM7_LUMO_Energy_ev	0.919
PM7_COSMO_Area_square_ang	397.89
PM7_COSMO_Volue_cubic_ang	420.4
PM7_Electron_Affinity_ev	-0.919
PM7_Ionization_Energy_ev	9.771
PM7_Energy_Gap_ev	10.69
PM7_Global_Hardness_ev	5.345
PM7_Global_Softness_ev	0.18709073900841908
PM7_Chemical_Potential_ev	-4.426
PM7_Electronigativity_ev	4.426
PM7_Back_Donation_Energy_ev	-1.33625
PM7_Electrophilicity_ev	1.8325047708138447
OPENEYE_Name	(2~{R},3~{S})-2-[(~{Z})-dodec-2-enyl]-3-[(~{Z})-pent-2-enyl]oxirane
SMILES	C(=CCC)CC1C(O1)CC=CCCCCCCCCC
Canonical_SMILES	CCCCCCCCC/C=CC[C@H]1O[C@H]1C/C=CCC
InChI	1/C19H34O/c1-3-5-7-8-9-10-11-12-13-15-17-19-18(20-19)16-14-6-4-2/h6,13-15,18-19H,3-5,7-12,16-17H2,1-2H3
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/h6,13-15,18-19H,3-5,7-12,16-17H2,1-2H3/b14-6-,15-13-/t18-,19+/m0/s1
AuxInfo	1/0/N:8,7,13,11,15,3,17,19,18,16,14,12,4,1,2,9,10,5,6,20/rA:54cCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;s5;;;s1s5;s2s6;s3s7;s4;s8;s12;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:-.4766,-2.7084,0;2.8799,.6827,0;-1.4161,-3.0508,0;3.6455,.0393,0;;1,0,0;-1.7627,-5.0205,0;2.0762,-8.8228,0;-.3033,-1.7235,0;1.9399,.3413,0;-1.5894,-4.0356,0;3.4711,-.9453,0;2.2506,-7.8381,0;3.2967,-1.93,0;2.4249,-6.8534,0;3.1224,-2.9147,0;2.5993,-5.8688,0;2.948,-3.8994,0;2.7737,-4.8841,0;.5,.8682,0;-.0934,-3.0296,0;2.9671,1.175,0;-1.7993,-2.7295,0;4.1154,.21,0;-.47,.1707,0;1.0866,-.4924,0;-1.2703,-5.1071,0;-2.2551,-4.9338,0;-1.8494,-5.5129,0;1.5839,-8.7356,0;2.5686,-8.91,0;1.989,-9.3151,0;-.7957,-1.6369,0;.1892,-1.8102,0;2.1106,-.1286,0;1.7693,.8113,0;-1.097,-4.1223,0;-2.0818,-3.949,0;2.9788,-.8582,0;3.9634,-1.0325,0;2.7429,-7.9253,0;1.7582,-7.7509,0;2.8044,-1.8428,0;3.7891,-2.0172,0;2.9173,-6.9406,0;1.9326,-6.7663,0;2.63,-2.8275,0;3.6147,-3.0019,0;3.0916,-5.9559,0;2.107,-5.7816,0;2.4557,-3.8122,0;3.4404,-3.9866,0;3.266,-4.9713,0;2.2813,-4.7969,0;
Duplicates	ChEBI179588;ChEBI179589
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179588.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179588.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179588.sdf