CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38399 (12317)

Formula C₉H₂F₁₆O₂

MW 446.11

InChIKey RARQGXBOCXOJPM-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 28

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 0

XLogP3 0

XLogP 4.82

logP 4.7832

PSA 37.3

MR 48.2308

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -853.99627

PM7_Total_Energy_ev -9174.53037

PM7_Electronic_Energy_ev -58237.26791

PM7_Dipole_Debye 2.38425

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.274

PM7_LUMO_Energy_ev -0.93

PM7_COSMO_Area_square_ang 272.18

PM7_COSMO_Volue_cubic_ang 337.99

PM7_Electron_Affinity_ev 0.93

PM7_Ionization_Energy_ev 12.274

PM7_Energy_Gap_ev 11.344

PM7_Global_Hardness_ev 5.672

PM7_Global_Softness_ev 0.1763046544428773

PM7_Chemical_Potential_ev -6.602

PM7_Electronigativity_ev 6.602

PM7_Back_Donation_Energy_ev -1.418

PM7_Electrophilicity_ev 3.8422429478138223

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

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

Canonical_SMILES FC(C(C(C(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F

InChI 1/C9H2F16O2/c10-1(11)3(12,13)5(16,17)7(20,21)9(24,25)8(22,23)6(18,19)4(14,15)2(26)27/h1H,(H,26,27)/f/h26H

InChI_3D 1S/C9H2F16O2/c10-1(11)3(12,13)5(16,17)7(20,21)9(24,25)8(22,23)6(18,19)4(14,15)2(26)27/h1H,(H,26,27)

AuxInfo 1/1/N:2,1,4,3,6,5,8,7,9,12,13,16,17,14,15,20,21,18,19,24,25,22,23,26,27,10,11/E:(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/F:2,1,4,3,6,5,8,7,9,12,13,16,17,14,15,20,21,18,19,24,25,22,23,26,27,11,10/E:(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)/rA:29nCCCCCCCCCOOFFFFFFFFFFFFFFFFHH/rB:;s1;s2;s3;s4;s5;s6;s7s8;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;/rC:;-4,-6.9282,0;-.5,-.866,0;-3.5,-6.0622,0;-1,-1.7321,0;-3,-5.1962,0;-1.5,-2.5981,0;-2.5,-4.3301,0;-2,-3.4641,0;1,0,0;-.5,.866,0;-3.134,-7.4282,0;-4.866,-6.4282,0;.366,-1.366,0;-1.366,-.366,0;-4.366,-5.5622,0;-2.634,-6.5622,0;-.134,-2.2321,0;-1.866,-1.2321,0;-3.866,-4.6962,0;-2.134,-5.6962,0;-.634,-3.0981,0;-2.366,-2.0981,0;-3.366,-3.8301,0;-1.634,-4.8301,0;-1.134,-3.9641,0;-2.866,-2.9641,0;-4.25,-7.3612,0;-.25,1.299,0;

Duplicates ChEBI38399

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38399.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38399.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38399.sdf

Formula	C₉H₂F₁₆O₂
MW	446.11
InChIKey	RARQGXBOCXOJPM-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	28
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	0
XLogP3	0
XLogP	4.82
logP	4.7832
PSA	37.3
MR	48.2308
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-853.99627
PM7_Total_Energy_ev	-9174.53037
PM7_Electronic_Energy_ev	-58237.26791
PM7_Dipole_Debye	2.38425
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.274
PM7_LUMO_Energy_ev	-0.93
PM7_COSMO_Area_square_ang	272.18
PM7_COSMO_Volue_cubic_ang	337.99
PM7_Electron_Affinity_ev	0.93
PM7_Ionization_Energy_ev	12.274
PM7_Energy_Gap_ev	11.344
PM7_Global_Hardness_ev	5.672
PM7_Global_Softness_ev	0.1763046544428773
PM7_Chemical_Potential_ev	-6.602
PM7_Electronigativity_ev	6.602
PM7_Back_Donation_Energy_ev	-1.418
PM7_Electrophilicity_ev	3.8422429478138223
OPENEYE_Name	2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoic acid
SMILES	C(=O)(C(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
Canonical_SMILES	FC(C(C(C(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F
InChI	1/C9H2F16O2/c10-1(11)3(12,13)5(16,17)7(20,21)9(24,25)8(22,23)6(18,19)4(14,15)2(26)27/h1H,(H,26,27)/f/h26H
InChI_3D	1S/C9H2F16O2/c10-1(11)3(12,13)5(16,17)7(20,21)9(24,25)8(22,23)6(18,19)4(14,15)2(26)27/h1H,(H,26,27)
AuxInfo	1/1/N:2,1,4,3,6,5,8,7,9,12,13,16,17,14,15,20,21,18,19,24,25,22,23,26,27,10,11/E:(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/F:2,1,4,3,6,5,8,7,9,12,13,16,17,14,15,20,21,18,19,24,25,22,23,26,27,11,10/E:(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)/rA:29nCCCCCCCCCOOFFFFFFFFFFFFFFFFHH/rB:;s1;s2;s3;s4;s5;s6;s7s8;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;/rC:;-4,-6.9282,0;-.5,-.866,0;-3.5,-6.0622,0;-1,-1.7321,0;-3,-5.1962,0;-1.5,-2.5981,0;-2.5,-4.3301,0;-2,-3.4641,0;1,0,0;-.5,.866,0;-3.134,-7.4282,0;-4.866,-6.4282,0;.366,-1.366,0;-1.366,-.366,0;-4.366,-5.5622,0;-2.634,-6.5622,0;-.134,-2.2321,0;-1.866,-1.2321,0;-3.866,-4.6962,0;-2.134,-5.6962,0;-.634,-3.0981,0;-2.366,-2.0981,0;-3.366,-3.8301,0;-1.634,-4.8301,0;-1.134,-3.9641,0;-2.866,-2.9641,0;-4.25,-7.3612,0;-.25,1.299,0;
Duplicates	ChEBI38399
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38399.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38399.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38399.sdf