CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180340 (96209)

Formula C₂₀H₃₆O₂

MW 308.5

InChIKey ICAWXCQTUNYABR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 57

Rotat_Bonds 14

Unbranched_Chain 9

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 5.85

logP 6.363

PSA 26.3

MR 98.591

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.04772

PM7_Total_Energy_ev -3534.60265

PM7_Electronic_Energy_ev -26903.11763

PM7_Dipole_Debye 2.16818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.235

PM7_LUMO_Energy_ev 0.82

PM7_COSMO_Area_square_ang 415.75

PM7_COSMO_Volue_cubic_ang 454.67

PM7_Electron_Affinity_ev -0.82

PM7_Ionization_Energy_ev 9.235

PM7_Energy_Gap_ev 10.055

PM7_Global_Hardness_ev 5.0275

PM7_Global_Softness_ev 0.19890601690701143

PM7_Chemical_Potential_ev -4.2075

PM7_Electronigativity_ev 4.2075

PM7_Back_Donation_Energy_ev -1.256875

PM7_Electrophilicity_ev 1.7606222028841372

OPENEYE_Name [(2~{Z})-3,7-dimethylocta-2,6-dienyl] decanoate

SMILES C(=C(C)C)CCC(=CCOC(=O)CCCCCCCCC)C

Canonical_SMILES CCCCCCCCCC(=O)OC/C=C(CCC=C(C)C)/C

InChI 1/C20H36O2/c1-5-6-7-8-9-10-11-15-20(21)22-17-16-19(4)14-12-13-18(2)3/h13,16H,5-12,14-15,17H2,1-4H3

InChI_3D 1S/C20H36O2/c1-5-6-7-8-9-10-11-15-20(21)22-17-16-19(4)14-12-13-18(2)3/h13,16H,5-12,14-15,17H2,1-4H3/b19-16-

AuxInfo 1/0/N:9,6,7,8,14,16,18,20,19,17,15,10,1,12,13,2,11,3,4,5,21,22/E:(2,3)/rA:58nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;w2;;s3;s3;s4;;s1;s2;s4s10;s5;s9;s13;s14;s15;s16;s17;s18s19;d5;s5s11;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;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:;-1,3.4641,0;-.5,-.866,0;-1.5,2.5981,0;1.5,2.5981,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;10.5,2.5981,0;-.5,.866,0;0,3.4641,0;-1,1.7321,0;2.5,2.5981,0;9.5,2.5981,0;3.5,2.5981,0;8.5,2.5981,0;4.5,2.5981,0;7.5,2.5981,0;5.5,2.5981,0;6.5,2.5981,0;1,1.7321,0;1,3.4641,0;.5,0,0;-1.25,3.8971,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;10.5,2.0981,0;10.5,3.0981,0;11,2.5981,0;-.067,1.116,0;-.933,.616,0;0,2.9641,0;0,3.9641,0;-1.433,1.4821,0;-.567,1.9821,0;2.5,2.0981,0;2.5,3.0981,0;9.5,3.0981,0;9.5,2.0981,0;3.5,2.0981,0;3.5,3.0981,0;8.5,3.0981,0;8.5,2.0981,0;4.5,2.0981,0;4.5,3.0981,0;7.5,3.0981,0;7.5,2.0981,0;5.5,2.0981,0;5.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;

Duplicates ChEBI180340;ChEBI180341

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180340.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180340.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180340.sdf

Formula	C₂₀H₃₆O₂
MW	308.5
InChIKey	ICAWXCQTUNYABR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	57
Rotat_Bonds	14
Unbranched_Chain	9
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	5.85
logP	6.363
PSA	26.3
MR	98.591
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.04772
PM7_Total_Energy_ev	-3534.60265
PM7_Electronic_Energy_ev	-26903.11763
PM7_Dipole_Debye	2.16818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.235
PM7_LUMO_Energy_ev	0.82
PM7_COSMO_Area_square_ang	415.75
PM7_COSMO_Volue_cubic_ang	454.67
PM7_Electron_Affinity_ev	-0.82
PM7_Ionization_Energy_ev	9.235
PM7_Energy_Gap_ev	10.055
PM7_Global_Hardness_ev	5.0275
PM7_Global_Softness_ev	0.19890601690701143
PM7_Chemical_Potential_ev	-4.2075
PM7_Electronigativity_ev	4.2075
PM7_Back_Donation_Energy_ev	-1.256875
PM7_Electrophilicity_ev	1.7606222028841372
OPENEYE_Name	[(2~{Z})-3,7-dimethylocta-2,6-dienyl] decanoate
SMILES	C(=C(C)C)CCC(=CCOC(=O)CCCCCCCCC)C
Canonical_SMILES	CCCCCCCCCC(=O)OC/C=C(CCC=C(C)C)/C
InChI	1/C20H36O2/c1-5-6-7-8-9-10-11-15-20(21)22-17-16-19(4)14-12-13-18(2)3/h13,16H,5-12,14-15,17H2,1-4H3
InChI_3D	1S/C20H36O2/c1-5-6-7-8-9-10-11-15-20(21)22-17-16-19(4)14-12-13-18(2)3/h13,16H,5-12,14-15,17H2,1-4H3/b19-16-
AuxInfo	1/0/N:9,6,7,8,14,16,18,20,19,17,15,10,1,12,13,2,11,3,4,5,21,22/E:(2,3)/rA:58nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;w2;;s3;s3;s4;;s1;s2;s4s10;s5;s9;s13;s14;s15;s16;s17;s18s19;d5;s5s11;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;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:;-1,3.4641,0;-.5,-.866,0;-1.5,2.5981,0;1.5,2.5981,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;10.5,2.5981,0;-.5,.866,0;0,3.4641,0;-1,1.7321,0;2.5,2.5981,0;9.5,2.5981,0;3.5,2.5981,0;8.5,2.5981,0;4.5,2.5981,0;7.5,2.5981,0;5.5,2.5981,0;6.5,2.5981,0;1,1.7321,0;1,3.4641,0;.5,0,0;-1.25,3.8971,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;10.5,2.0981,0;10.5,3.0981,0;11,2.5981,0;-.067,1.116,0;-.933,.616,0;0,2.9641,0;0,3.9641,0;-1.433,1.4821,0;-.567,1.9821,0;2.5,2.0981,0;2.5,3.0981,0;9.5,3.0981,0;9.5,2.0981,0;3.5,2.0981,0;3.5,3.0981,0;8.5,3.0981,0;8.5,2.0981,0;4.5,2.0981,0;4.5,3.0981,0;7.5,3.0981,0;7.5,2.0981,0;5.5,2.0981,0;5.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;
Duplicates	ChEBI180340;ChEBI180341
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180340.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180340.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180340.sdf