CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2341 (558)

Formula C₂₁H₃₁F₃O

MW 356.47

InChIKey PLWROONZUDKYKG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 55

Rotat_Bonds 14

Unbranched_Chain 19

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 6.6

logP 7.2635

PSA 17.07

MR 101.556

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.73255

PM7_Total_Energy_ev -4689.90558

PM7_Electronic_Energy_ev -36573.64358

PM7_Dipole_Debye 2.45146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.589

PM7_LUMO_Energy_ev -0.678

PM7_COSMO_Area_square_ang 373.66

PM7_COSMO_Volue_cubic_ang 495.25

PM7_Electron_Affinity_ev 0.678

PM7_Ionization_Energy_ev 9.589

PM7_Energy_Gap_ev 8.911

PM7_Global_Hardness_ev 4.4555

PM7_Global_Softness_ev 0.22444170126809562

PM7_Chemical_Potential_ev -5.1335

PM7_Electronigativity_ev 5.1335

PM7_Back_Donation_Energy_ev -1.113875

PM7_Electrophilicity_ev 2.9573361295028615

OPENEYE_Name (6~{Z},9~{Z},12~{Z},15~{Z})-1,1,1-trifluorohenicosa-6,9,12,15-tetraen-2-one

SMILES C(=CCC=CCCCC(=O)C(F)(F)F)CC=CCC=CCCCCC

Canonical_SMILES CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)C(F)(F)F

InChI 1/C21H31F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(25)21(22,23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3

InChI_3D 1S/C21H31F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(25)21(22,23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3/b7-6-,10-9-,13-12-,16-15-

AuxInfo 1/0/N:10,17,20,19,15,8,6,13,4,2,11,1,3,12,5,7,14,18,16,9,21,23,24,25,22/E:(22,23,24)/rA:56nCCCCCCCCCCCCCCCCCCCCCOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s14s16;s15;s17s19;s9;d9;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,3.4641,0;2,-6.9282,0;7,3.4641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;3,3.4641,0;1.5,-6.0622,0;6,3.4641,0;1,-5.1962,0;4,3.4641,0;5,3.4641,0;3,-6.9282,0;1.5,-7.7942,0;3,-5.9282,0;3,-7.9282,0;4,-6.9282,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;-.5,-3.4641,0;1.75,3.8971,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.933,-4.0801,0;.067,-4.5801,0;3,2.9641,0;3,3.9641,0;1.067,-6.3122,0;1.933,-5.8122,0;6,3.9641,0;6,2.9641,0;1.433,-4.9462,0;.567,-5.4462,0;4,2.9641,0;4,3.9641,0;5,3.9641,0;5,2.9641,0;

Duplicates ChEBI2341;ChEBI94989

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2341.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2341.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2341.sdf

Formula	C₂₁H₃₁F₃O
MW	356.47
InChIKey	PLWROONZUDKYKG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	55
Rotat_Bonds	14
Unbranched_Chain	19
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	6.6
logP	7.2635
PSA	17.07
MR	101.556
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.73255
PM7_Total_Energy_ev	-4689.90558
PM7_Electronic_Energy_ev	-36573.64358
PM7_Dipole_Debye	2.45146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.589
PM7_LUMO_Energy_ev	-0.678
PM7_COSMO_Area_square_ang	373.66
PM7_COSMO_Volue_cubic_ang	495.25
PM7_Electron_Affinity_ev	0.678
PM7_Ionization_Energy_ev	9.589
PM7_Energy_Gap_ev	8.911
PM7_Global_Hardness_ev	4.4555
PM7_Global_Softness_ev	0.22444170126809562
PM7_Chemical_Potential_ev	-5.1335
PM7_Electronigativity_ev	5.1335
PM7_Back_Donation_Energy_ev	-1.113875
PM7_Electrophilicity_ev	2.9573361295028615
OPENEYE_Name	(6~{Z},9~{Z},12~{Z},15~{Z})-1,1,1-trifluorohenicosa-6,9,12,15-tetraen-2-one
SMILES	C(=CCC=CCCCC(=O)C(F)(F)F)CC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)C(F)(F)F
InChI	1/C21H31F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(25)21(22,23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3
InChI_3D	1S/C21H31F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(25)21(22,23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3/b7-6-,10-9-,13-12-,16-15-
AuxInfo	1/0/N:10,17,20,19,15,8,6,13,4,2,11,1,3,12,5,7,14,18,16,9,21,23,24,25,22/E:(22,23,24)/rA:56nCCCCCCCCCCCCCCCCCCCCCOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s14s16;s15;s17s19;s9;d9;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,3.4641,0;2,-6.9282,0;7,3.4641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;3,3.4641,0;1.5,-6.0622,0;6,3.4641,0;1,-5.1962,0;4,3.4641,0;5,3.4641,0;3,-6.9282,0;1.5,-7.7942,0;3,-5.9282,0;3,-7.9282,0;4,-6.9282,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;-.5,-3.4641,0;1.75,3.8971,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.933,-4.0801,0;.067,-4.5801,0;3,2.9641,0;3,3.9641,0;1.067,-6.3122,0;1.933,-5.8122,0;6,3.9641,0;6,2.9641,0;1.433,-4.9462,0;.567,-5.4462,0;4,2.9641,0;4,3.9641,0;5,3.9641,0;5,2.9641,0;
Duplicates	ChEBI2341;ChEBI94989
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2341.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2341.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2341.sdf