CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01711 (1942)

Formula C₇H₃F₅O

MW 198.1

InChIKey PGJYYCIOYBZTPU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 1.8744

PSA 20.23

MR 32.3598

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.26661

PM7_Total_Energy_ev -3522.92852

PM7_Electronic_Energy_ev -14431.51303

PM7_Dipole_Debye 3.15305

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.785

PM7_LUMO_Energy_ev -1.43

PM7_COSMO_Area_square_ang 180.63

PM7_COSMO_Volue_cubic_ang 182.08

PM7_Electron_Affinity_ev 1.43

PM7_Ionization_Energy_ev 10.785

PM7_Energy_Gap_ev 9.355

PM7_Global_Hardness_ev 4.6775

PM7_Global_Softness_ev 0.21378941742383753

PM7_Chemical_Potential_ev -6.1075

PM7_Electronigativity_ev 6.1075

PM7_Back_Donation_Energy_ev -1.169375

PM7_Electrophilicity_ev 3.9873389898450027

OPENEYE_Name (2,3,4,5,6-pentafluorophenyl)methanol

SMILES c1(c(c(c(c(c1F)F)F)F)F)CO

Canonical_SMILES OCc1c(F)c(F)c(c(c1F)F)F

InChI 1/C7H3F5O/c8-3-2(1-13)4(9)6(11)7(12)5(3)10/h13H,1H2

InChI_3D 1S/C7H3F5O/c8-3-2(1-13)4(9)6(11)7(12)5(3)10/h13H,1H2

AuxInfo 1/0/N:7,1,2,3,4,5,6,9,10,11,12,13,8/E:(3,4)(5,6)(8,9)(10,11)/rA:16nCCCCCCCOFFFFFHHH/rB:d1;s1;s2;d3;d4s5;s1;s7;s2;s3;s4;s5;s6;s7;s7;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;0,-2,0;-1.7328,-.0038,0;1.7328,-.0038,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;.5,-1,0;-.5,-1,0;.433,-2.25,0;

Duplicates DB01711

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01711.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01711.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01711.sdf

Formula	C₇H₃F₅O
MW	198.1
InChIKey	PGJYYCIOYBZTPU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	1.8744
PSA	20.23
MR	32.3598
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.26661
PM7_Total_Energy_ev	-3522.92852
PM7_Electronic_Energy_ev	-14431.51303
PM7_Dipole_Debye	3.15305
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.785
PM7_LUMO_Energy_ev	-1.43
PM7_COSMO_Area_square_ang	180.63
PM7_COSMO_Volue_cubic_ang	182.08
PM7_Electron_Affinity_ev	1.43
PM7_Ionization_Energy_ev	10.785
PM7_Energy_Gap_ev	9.355
PM7_Global_Hardness_ev	4.6775
PM7_Global_Softness_ev	0.21378941742383753
PM7_Chemical_Potential_ev	-6.1075
PM7_Electronigativity_ev	6.1075
PM7_Back_Donation_Energy_ev	-1.169375
PM7_Electrophilicity_ev	3.9873389898450027
OPENEYE_Name	(2,3,4,5,6-pentafluorophenyl)methanol
SMILES	c1(c(c(c(c(c1F)F)F)F)F)CO
Canonical_SMILES	OCc1c(F)c(F)c(c(c1F)F)F
InChI	1/C7H3F5O/c8-3-2(1-13)4(9)6(11)7(12)5(3)10/h13H,1H2
InChI_3D	1S/C7H3F5O/c8-3-2(1-13)4(9)6(11)7(12)5(3)10/h13H,1H2
AuxInfo	1/0/N:7,1,2,3,4,5,6,9,10,11,12,13,8/E:(3,4)(5,6)(8,9)(10,11)/rA:16nCCCCCCCOFFFFFHHH/rB:d1;s1;s2;d3;d4s5;s1;s7;s2;s3;s4;s5;s6;s7;s7;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;0,-2,0;-1.7328,-.0038,0;1.7328,-.0038,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;.5,-1,0;-.5,-1,0;.433,-2.25,0;
Duplicates	DB01711
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01711.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01711.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01711.sdf