CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180268 (96153)

Formula C₂₀H₃₈O₂

MW 310.52

InChIKey PPNRRQMJESAXGJ-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 7.39

logP 6.587

PSA 26.3

MR 99.065

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.00707

PM7_Total_Energy_ev -3562.08068

PM7_Electronic_Energy_ev -25565.2021

PM7_Dipole_Debye 2.34087

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.645

PM7_LUMO_Energy_ev 1.01

PM7_COSMO_Area_square_ang 445.2

PM7_COSMO_Volue_cubic_ang 461.81

PM7_Electron_Affinity_ev -1.01

PM7_Ionization_Energy_ev 9.645

PM7_Energy_Gap_ev 10.655

PM7_Global_Hardness_ev 5.3275

PM7_Global_Softness_ev 0.18770530267480057

PM7_Chemical_Potential_ev -4.3175

PM7_Electronigativity_ev 4.3175

PM7_Back_Donation_Energy_ev -1.331875

PM7_Electrophilicity_ev 1.749489089629282

OPENEYE_Name [(~{Z})-octadec-13-enyl] acetate

SMILES C(=CCCCCCCCCCCCCOC(=O)C)CCCC

Canonical_SMILES CCCC/C=CCCCCCCCCCCCCOC(=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/h6-7H,3-5,8-19H2,1-2H3

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/h6-7H,3-5,8-19H2,1-2H3/b7-6-

AuxInfo 1/0/N:5,4,8,9,6,1,2,7,10,11,12,13,14,15,16,17,18,19,20,3,21,22/rA:60nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;;s1;s2;s5;s6s8;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;d3;s3s20;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;5.5,-12.9904,0;6,-13.8564,0;-2,3.4641,0;-.5,.866,0;0,-1.7321,0;-1.5,2.5981,0;-1,1.7321,0;.5,-2.5981,0;1,-3.4641,0;1.5,-4.3301,0;2,-5.1962,0;2.5,-6.0622,0;3,-6.9282,0;3.5,-7.7942,0;4,-8.6603,0;4.5,-9.5263,0;5,-10.3923,0;5.5,-11.2583,0;4.5,-12.9904,0;6,-12.1244,0;.5,0,0;-1,-.866,0;5.567,-14.1064,0;6.433,-13.6064,0;6.25,-14.2894,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-1.933,2.3481,0;-1.067,2.8481,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;2.433,-4.9462,0;1.567,-5.4462,0;2.933,-5.8122,0;2.067,-6.3122,0;2.567,-7.1782,0;3.433,-6.6782,0;3.067,-8.0442,0;3.933,-7.5442,0;3.567,-8.9103,0;4.433,-8.4103,0;4.067,-9.7763,0;4.933,-9.2763,0;4.567,-10.6423,0;5.433,-10.1423,0;5.067,-11.5083,0;5.933,-11.0083,0;

Duplicates ChEBI180268;ChEBI180269

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180268.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180268.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180268.sdf

Formula	C₂₀H₃₈O₂
MW	310.52
InChIKey	PPNRRQMJESAXGJ-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	7.39
logP	6.587
PSA	26.3
MR	99.065
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.00707
PM7_Total_Energy_ev	-3562.08068
PM7_Electronic_Energy_ev	-25565.2021
PM7_Dipole_Debye	2.34087
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.645
PM7_LUMO_Energy_ev	1.01
PM7_COSMO_Area_square_ang	445.2
PM7_COSMO_Volue_cubic_ang	461.81
PM7_Electron_Affinity_ev	-1.01
PM7_Ionization_Energy_ev	9.645
PM7_Energy_Gap_ev	10.655
PM7_Global_Hardness_ev	5.3275
PM7_Global_Softness_ev	0.18770530267480057
PM7_Chemical_Potential_ev	-4.3175
PM7_Electronigativity_ev	4.3175
PM7_Back_Donation_Energy_ev	-1.331875
PM7_Electrophilicity_ev	1.749489089629282
OPENEYE_Name	[(~{Z})-octadec-13-enyl] acetate
SMILES	C(=CCCCCCCCCCCCCOC(=O)C)CCCC
Canonical_SMILES	CCCC/C=CCCCCCCCCCCCCOC(=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/h6-7H,3-5,8-19H2,1-2H3
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/h6-7H,3-5,8-19H2,1-2H3/b7-6-
AuxInfo	1/0/N:5,4,8,9,6,1,2,7,10,11,12,13,14,15,16,17,18,19,20,3,21,22/rA:60nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;;s1;s2;s5;s6s8;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;d3;s3s20;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;5.5,-12.9904,0;6,-13.8564,0;-2,3.4641,0;-.5,.866,0;0,-1.7321,0;-1.5,2.5981,0;-1,1.7321,0;.5,-2.5981,0;1,-3.4641,0;1.5,-4.3301,0;2,-5.1962,0;2.5,-6.0622,0;3,-6.9282,0;3.5,-7.7942,0;4,-8.6603,0;4.5,-9.5263,0;5,-10.3923,0;5.5,-11.2583,0;4.5,-12.9904,0;6,-12.1244,0;.5,0,0;-1,-.866,0;5.567,-14.1064,0;6.433,-13.6064,0;6.25,-14.2894,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-1.933,2.3481,0;-1.067,2.8481,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;2.433,-4.9462,0;1.567,-5.4462,0;2.933,-5.8122,0;2.067,-6.3122,0;2.567,-7.1782,0;3.433,-6.6782,0;3.067,-8.0442,0;3.933,-7.5442,0;3.567,-8.9103,0;4.433,-8.4103,0;4.067,-9.7763,0;4.933,-9.2763,0;4.567,-10.6423,0;5.433,-10.1423,0;5.067,-11.5083,0;5.933,-11.0083,0;
Duplicates	ChEBI180268;ChEBI180269
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180268.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180268.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180268.sdf