CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35546 (11549)

Formula C₁₀HF₁₉O₂

MW 514.11

InChIKey PCIUEQPBYFRTEM-SREBMQDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 31

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 2

XLogP3 0

XLogP 5.76

logP 5.7157

PSA 37.3

MR 53.2668

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1006.28288

PM7_Total_Energy_ev -10681.3888

PM7_Electronic_Energy_ev -72354.46314

PM7_Dipole_Debye 1.83038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.259

PM7_LUMO_Energy_ev -0.912

PM7_COSMO_Area_square_ang 298.53

PM7_COSMO_Volue_cubic_ang 378.05

PM7_Electron_Affinity_ev 0.912

PM7_Ionization_Energy_ev 12.259

PM7_Energy_Gap_ev 11.347

PM7_Global_Hardness_ev 5.6735

PM7_Global_Softness_ev 0.1762580417731559

PM7_Chemical_Potential_ev -6.5855

PM7_Electronigativity_ev 6.5855

PM7_Back_Donation_Energy_ev -1.418375

PM7_Electrophilicity_ev 3.822050784348286

OPENEYE_Name 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoic acid

SMILES C(=O)(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O

Canonical_SMILES OC(=O)C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI 1/C10HF19O2/c11-2(12,1(30)31)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)29/h(H,30,31)/f/h30H

InChI_3D 1S/C10HF19O2/c11-2(12,1(30)31)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)29/h(H,30,31)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,11,12/E:(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28,29)(30,31)/F:1,2,3,4,5,6,7,8,9,10,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,12,11/E:(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28,29)/rA:32nCCCCCCCCCCOOFFFFFFFFFFFFFFFFFFFH/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-3.5,-6.0622,0;-4,-6.9282,0;-4.5,-7.7942,0;1,0,0;-.5,.866,0;.366,-1.366,0;-1.366,-.366,0;-.134,-2.2321,0;-1.866,-1.2321,0;-.634,-3.0981,0;-2.366,-2.0981,0;-1.134,-3.9641,0;-2.866,-2.9641,0;-1.634,-4.8301,0;-3.366,-3.8301,0;-2.134,-5.6962,0;-3.866,-4.6962,0;-2.634,-6.5622,0;-4.366,-5.5622,0;-3.134,-7.4282,0;-4.866,-6.4282,0;-3.634,-8.2942,0;-5.366,-7.2942,0;-5,-8.6603,0;-.25,1.299,0;

Duplicates ChEBI35546

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35546.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35546.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35546.sdf

Formula	C₁₀HF₁₉O₂
MW	514.11
InChIKey	PCIUEQPBYFRTEM-SREBMQDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	31
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	2
XLogP3	0
XLogP	5.76
logP	5.7157
PSA	37.3
MR	53.2668
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1006.28288
PM7_Total_Energy_ev	-10681.3888
PM7_Electronic_Energy_ev	-72354.46314
PM7_Dipole_Debye	1.83038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.259
PM7_LUMO_Energy_ev	-0.912
PM7_COSMO_Area_square_ang	298.53
PM7_COSMO_Volue_cubic_ang	378.05
PM7_Electron_Affinity_ev	0.912
PM7_Ionization_Energy_ev	12.259
PM7_Energy_Gap_ev	11.347
PM7_Global_Hardness_ev	5.6735
PM7_Global_Softness_ev	0.1762580417731559
PM7_Chemical_Potential_ev	-6.5855
PM7_Electronigativity_ev	6.5855
PM7_Back_Donation_Energy_ev	-1.418375
PM7_Electrophilicity_ev	3.822050784348286
OPENEYE_Name	2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoic acid
SMILES	C(=O)(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
Canonical_SMILES	OC(=O)C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI	1/C10HF19O2/c11-2(12,1(30)31)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)29/h(H,30,31)/f/h30H
InChI_3D	1S/C10HF19O2/c11-2(12,1(30)31)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)29/h(H,30,31)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,11,12/E:(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28,29)(30,31)/F:1,2,3,4,5,6,7,8,9,10,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,12,11/E:(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28,29)/rA:32nCCCCCCCCCCOOFFFFFFFFFFFFFFFFFFFH/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-3.5,-6.0622,0;-4,-6.9282,0;-4.5,-7.7942,0;1,0,0;-.5,.866,0;.366,-1.366,0;-1.366,-.366,0;-.134,-2.2321,0;-1.866,-1.2321,0;-.634,-3.0981,0;-2.366,-2.0981,0;-1.134,-3.9641,0;-2.866,-2.9641,0;-1.634,-4.8301,0;-3.366,-3.8301,0;-2.134,-5.6962,0;-3.866,-4.6962,0;-2.634,-6.5622,0;-4.366,-5.5622,0;-3.134,-7.4282,0;-4.866,-6.4282,0;-3.634,-8.2942,0;-5.366,-7.2942,0;-5,-8.6603,0;-.25,1.299,0;
Duplicates	ChEBI35546
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35546.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35546.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35546.sdf