CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180270 (96154)

Formula C₂₀H₃₈O₂

MW 310.52

InChIKey XHGCKQBAWYPUGL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 59

Rotat_Bonds 17

Unbranched_Chain 19

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.79

logP 6.587

PSA 26.3

MR 99.065

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.77932

PM7_Total_Energy_ev -3561.93178

PM7_Electronic_Energy_ev -29920.59987

PM7_Dipole_Debye 1.68985

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.961

PM7_LUMO_Energy_ev 0.689

PM7_COSMO_Area_square_ang 392.09

PM7_COSMO_Volue_cubic_ang 476.16

PM7_Electron_Affinity_ev -0.689

PM7_Ionization_Energy_ev 9.961

PM7_Energy_Gap_ev 10.65

PM7_Global_Hardness_ev 5.325

PM7_Global_Softness_ev 0.18779342723004694

PM7_Chemical_Potential_ev -4.636

PM7_Electronigativity_ev 4.636

PM7_Back_Donation_Energy_ev -1.33125

PM7_Electrophilicity_ev 2.0180747417840377

OPENEYE_Name [(~{E})-octadec-2-enyl] acetate

SMILES C(=CCOC(=O)C)CCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCC/C=C/COC(=O)C

InChI 1/C20H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h17-18H,3-16,19H2,1-2H3

InChI_3D 1S/C20H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h17-18H,3-16,19H2,1-2H3/b18-17+

AuxInfo 1/0/N:5,4,8,10,12,14,16,18,20,19,17,15,13,11,9,6,1,2,7,3,21,22/rA:60nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;;s1;s2;s5;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s19;d3;s3s7;s1;s2;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;s19;s20;s20;/rC:;-.5,-.866,0;1.5,-2.5981,0;2,-3.4641,0;-7.5,12.9904,0;-.5,.866,0;0,-1.7321,0;-7,12.1244,0;-1,1.7321,0;-6.5,11.2583,0;-1.5,2.5981,0;-6,10.3923,0;-2,3.4641,0;-5.5,9.5263,0;-2.5,4.3301,0;-5,8.6603,0;-3,5.1962,0;-4.5,7.7942,0;-3.5,6.0622,0;-4,6.9282,0;2,-1.7321,0;.5,-2.5981,0;.5,0,0;-1,-.866,0;2.433,-3.2141,0;1.567,-3.7141,0;2.25,-3.8971,0;-7.933,12.7404,0;-7.067,13.2404,0;-7.75,13.4234,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-6.567,12.3744,0;-7.433,11.8744,0;-1.433,1.4821,0;-.567,1.9821,0;-6.067,11.5083,0;-6.933,11.0083,0;-1.933,2.3481,0;-1.067,2.8481,0;-5.567,10.6423,0;-6.433,10.1423,0;-2.433,3.2141,0;-1.567,3.7141,0;-5.067,9.7763,0;-5.933,9.2763,0;-2.933,4.0801,0;-2.067,4.5801,0;-4.567,8.9103,0;-5.433,8.4103,0;-3.433,4.9462,0;-2.567,5.4462,0;-4.067,8.0442,0;-4.933,7.5442,0;-3.933,5.8122,0;-3.067,6.3122,0;-3.567,7.1782,0;-4.433,6.6782,0;

Duplicates ChEBI180270

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180270.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180270.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180270.sdf

Formula	C₂₀H₃₈O₂
MW	310.52
InChIKey	XHGCKQBAWYPUGL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	59
Rotat_Bonds	17
Unbranched_Chain	19
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.79
logP	6.587
PSA	26.3
MR	99.065
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.77932
PM7_Total_Energy_ev	-3561.93178
PM7_Electronic_Energy_ev	-29920.59987
PM7_Dipole_Debye	1.68985
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.961
PM7_LUMO_Energy_ev	0.689
PM7_COSMO_Area_square_ang	392.09
PM7_COSMO_Volue_cubic_ang	476.16
PM7_Electron_Affinity_ev	-0.689
PM7_Ionization_Energy_ev	9.961
PM7_Energy_Gap_ev	10.65
PM7_Global_Hardness_ev	5.325
PM7_Global_Softness_ev	0.18779342723004694
PM7_Chemical_Potential_ev	-4.636
PM7_Electronigativity_ev	4.636
PM7_Back_Donation_Energy_ev	-1.33125
PM7_Electrophilicity_ev	2.0180747417840377
OPENEYE_Name	[(~{E})-octadec-2-enyl] acetate
SMILES	C(=CCOC(=O)C)CCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCC/C=C/COC(=O)C
InChI	1/C20H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h17-18H,3-16,19H2,1-2H3
InChI_3D	1S/C20H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h17-18H,3-16,19H2,1-2H3/b18-17+
AuxInfo	1/0/N:5,4,8,10,12,14,16,18,20,19,17,15,13,11,9,6,1,2,7,3,21,22/rA:60nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;;s1;s2;s5;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s19;d3;s3s7;s1;s2;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;s19;s20;s20;/rC:;-.5,-.866,0;1.5,-2.5981,0;2,-3.4641,0;-7.5,12.9904,0;-.5,.866,0;0,-1.7321,0;-7,12.1244,0;-1,1.7321,0;-6.5,11.2583,0;-1.5,2.5981,0;-6,10.3923,0;-2,3.4641,0;-5.5,9.5263,0;-2.5,4.3301,0;-5,8.6603,0;-3,5.1962,0;-4.5,7.7942,0;-3.5,6.0622,0;-4,6.9282,0;2,-1.7321,0;.5,-2.5981,0;.5,0,0;-1,-.866,0;2.433,-3.2141,0;1.567,-3.7141,0;2.25,-3.8971,0;-7.933,12.7404,0;-7.067,13.2404,0;-7.75,13.4234,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-6.567,12.3744,0;-7.433,11.8744,0;-1.433,1.4821,0;-.567,1.9821,0;-6.067,11.5083,0;-6.933,11.0083,0;-1.933,2.3481,0;-1.067,2.8481,0;-5.567,10.6423,0;-6.433,10.1423,0;-2.433,3.2141,0;-1.567,3.7141,0;-5.067,9.7763,0;-5.933,9.2763,0;-2.933,4.0801,0;-2.067,4.5801,0;-4.567,8.9103,0;-5.433,8.4103,0;-3.433,4.9462,0;-2.567,5.4462,0;-4.067,8.0442,0;-4.933,7.5442,0;-3.933,5.8122,0;-3.067,6.3122,0;-3.567,7.1782,0;-4.433,6.6782,0;
Duplicates	ChEBI180270
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180270.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180270.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180270.sdf