CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179292 (95304)

Formula C₁₉H₃₈O

MW 282.51

InChIKey HFOFYNMWYRXIBP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 58

Rotat_Bonds 14

Unbranched_Chain 10

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 7.85

logP 6.501

PSA 12.53

MR 92.418

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.99457

PM7_Total_Energy_ev -3143.09212

PM7_Electronic_Energy_ev -23688.42766

PM7_Dipole_Debye 2.12279

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.197

PM7_LUMO_Energy_ev 2.282

PM7_COSMO_Area_square_ang 409.25

PM7_COSMO_Volue_cubic_ang 431.54

PM7_Electron_Affinity_ev -2.282

PM7_Ionization_Energy_ev 10.197

PM7_Energy_Gap_ev 12.479

PM7_Global_Hardness_ev 6.2395

PM7_Global_Softness_ev 0.16026925234393782

PM7_Chemical_Potential_ev -3.9575

PM7_Electronigativity_ev 3.9575

PM7_Back_Donation_Energy_ev -1.559875

PM7_Electrophilicity_ev 1.2550529890215563

OPENEYE_Name (2~{S},3~{R})-2-decyl-3-(5-methylhexyl)oxirane

SMILES C1(C(O1)CCCCC(C)C)CCCCCCCCCC

Canonical_SMILES CCCCCCCCCC[C@@H]1O[C@@H]1CCCCC(C)C

InChI 1/C19H38O/c1-4-5-6-7-8-9-10-11-15-18-19(20-18)16-13-12-14-17(2)3/h17-19H,4-16H2,1-3H3

InChI_3D 1S/C19H38O/c1-4-5-6-7-8-9-10-11-15-18-19(20-18)16-13-12-14-17(2)3/h17-19H,4-16H2,1-3H3/t18-,19+/m0/s1

AuxInfo 1/0/N:3,4,5,8,11,14,16,17,15,12,9,13,10,18,6,7,19,1,2,20/E:(2,3)/rA:58cCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s1;s2;s3;s6;s7;s8;s9;s10;s11;s12;s14;s15s16;s13;s4s5s18;s1s2;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:;1,0,0;-1.8629,-10.5874,0;6.041,.7668,0;6.6396,2.048,0;-.3033,-1.7235,0;1.9399,.3413,0;-1.6896,-9.6025,0;-.4766,-2.7084,0;2.8799,.6827,0;-1.5163,-8.6176,0;-.6498,-3.6933,0;3.8198,1.024,0;-1.343,-7.6327,0;-.8231,-4.6781,0;-1.1697,-6.6479,0;-.9964,-5.663,0;4.7598,1.3654,0;5.6997,1.7067,0;.5,.8682,0;-.47,.1707,0;1.0866,-.4924,0;-1.3705,-10.674,0;-2.3553,-10.5007,0;-1.9495,-11.0798,0;5.5711,.5961,0;6.511,.9374,0;6.2117,.2968,0;6.8103,1.5781,0;6.469,2.518,0;7.1096,2.2187,0;.1892,-1.8102,0;-.7957,-1.6369,0;2.1106,-.1286,0;1.7693,.8113,0;-2.182,-9.5158,0;-1.1972,-9.6891,0;.0159,-2.795,0;-.969,-2.6217,0;3.0505,.2127,0;2.7092,1.1527,0;-2.0087,-8.531,0;-1.0239,-8.7043,0;-.1574,-3.7799,0;-1.1423,-3.6066,0;3.9905,.5541,0;3.6491,1.494,0;-1.8354,-7.5461,0;-.8506,-7.7194,0;-.3307,-4.7648,0;-1.3156,-4.5915,0;-1.6622,-6.5612,0;-.6773,-6.7345,0;-.504,-5.7497,0;-1.4889,-5.5764,0;4.9304,.8954,0;4.5891,1.8353,0;5.529,2.1767,0;

Duplicates ChEBI179292;ChEBI179293

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179292.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179292.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179292.sdf

Formula	C₁₉H₃₈O
MW	282.51
InChIKey	HFOFYNMWYRXIBP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	58
Rotat_Bonds	14
Unbranched_Chain	10
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	7.85
logP	6.501
PSA	12.53
MR	92.418
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.99457
PM7_Total_Energy_ev	-3143.09212
PM7_Electronic_Energy_ev	-23688.42766
PM7_Dipole_Debye	2.12279
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.197
PM7_LUMO_Energy_ev	2.282
PM7_COSMO_Area_square_ang	409.25
PM7_COSMO_Volue_cubic_ang	431.54
PM7_Electron_Affinity_ev	-2.282
PM7_Ionization_Energy_ev	10.197
PM7_Energy_Gap_ev	12.479
PM7_Global_Hardness_ev	6.2395
PM7_Global_Softness_ev	0.16026925234393782
PM7_Chemical_Potential_ev	-3.9575
PM7_Electronigativity_ev	3.9575
PM7_Back_Donation_Energy_ev	-1.559875
PM7_Electrophilicity_ev	1.2550529890215563
OPENEYE_Name	(2~{S},3~{R})-2-decyl-3-(5-methylhexyl)oxirane
SMILES	C1(C(O1)CCCCC(C)C)CCCCCCCCCC
Canonical_SMILES	CCCCCCCCCC[C@@H]1O[C@@H]1CCCCC(C)C
InChI	1/C19H38O/c1-4-5-6-7-8-9-10-11-15-18-19(20-18)16-13-12-14-17(2)3/h17-19H,4-16H2,1-3H3
InChI_3D	1S/C19H38O/c1-4-5-6-7-8-9-10-11-15-18-19(20-18)16-13-12-14-17(2)3/h17-19H,4-16H2,1-3H3/t18-,19+/m0/s1
AuxInfo	1/0/N:3,4,5,8,11,14,16,17,15,12,9,13,10,18,6,7,19,1,2,20/E:(2,3)/rA:58cCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s1;s2;s3;s6;s7;s8;s9;s10;s11;s12;s14;s15s16;s13;s4s5s18;s1s2;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:;1,0,0;-1.8629,-10.5874,0;6.041,.7668,0;6.6396,2.048,0;-.3033,-1.7235,0;1.9399,.3413,0;-1.6896,-9.6025,0;-.4766,-2.7084,0;2.8799,.6827,0;-1.5163,-8.6176,0;-.6498,-3.6933,0;3.8198,1.024,0;-1.343,-7.6327,0;-.8231,-4.6781,0;-1.1697,-6.6479,0;-.9964,-5.663,0;4.7598,1.3654,0;5.6997,1.7067,0;.5,.8682,0;-.47,.1707,0;1.0866,-.4924,0;-1.3705,-10.674,0;-2.3553,-10.5007,0;-1.9495,-11.0798,0;5.5711,.5961,0;6.511,.9374,0;6.2117,.2968,0;6.8103,1.5781,0;6.469,2.518,0;7.1096,2.2187,0;.1892,-1.8102,0;-.7957,-1.6369,0;2.1106,-.1286,0;1.7693,.8113,0;-2.182,-9.5158,0;-1.1972,-9.6891,0;.0159,-2.795,0;-.969,-2.6217,0;3.0505,.2127,0;2.7092,1.1527,0;-2.0087,-8.531,0;-1.0239,-8.7043,0;-.1574,-3.7799,0;-1.1423,-3.6066,0;3.9905,.5541,0;3.6491,1.494,0;-1.8354,-7.5461,0;-.8506,-7.7194,0;-.3307,-4.7648,0;-1.3156,-4.5915,0;-1.6622,-6.5612,0;-.6773,-6.7345,0;-.504,-5.7497,0;-1.4889,-5.5764,0;4.9304,.8954,0;4.5891,1.8353,0;5.529,2.1767,0;
Duplicates	ChEBI179292;ChEBI179293
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179292.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179292.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179292.sdf