CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39425 (12757)

Formula C₇ClF₅O

MW 230.53

InChIKey MYHOHFDYWMPGJY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 1

Unbranched_Chain 1

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 0

XLogP3 0

XLogP 3.14

logP 2.7611

PSA 17.07

MR 36.4155

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.10285

PM7_Total_Energy_ev -3749.15928

PM7_Electronic_Energy_ev -15560.58905

PM7_Dipole_Debye 1.52942

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.307

PM7_LUMO_Energy_ev -2.202

PM7_COSMO_Area_square_ang 193.17

PM7_COSMO_Volue_cubic_ang 197.86

PM7_Electron_Affinity_ev 2.202

PM7_Ionization_Energy_ev 11.307

PM7_Energy_Gap_ev 9.105

PM7_Global_Hardness_ev 4.5525

PM7_Global_Softness_ev 0.21965952773201539

PM7_Chemical_Potential_ev -6.7545

PM7_Electronigativity_ev 6.7545

PM7_Back_Donation_Energy_ev -1.138125

PM7_Electrophilicity_ev 5.010792998352554

OPENEYE_Name 2,3,4,5,6-pentafluorobenzoyl chloride

SMILES c1(c(c(c(c(c1F)F)F)F)F)C(=O)Cl

Canonical_SMILES Fc1c(F)c(C(=O)Cl)c(c(c1F)F)F

InChI 1/C7ClF5O/c8-7(14)1-2(9)4(11)6(13)5(12)3(1)10

InChI_3D 1S/C7ClF5O/c8-7(14)1-2(9)4(11)6(13)5(12)3(1)10

AuxInfo 1/0/N:1,2,3,4,5,6,7,14,9,10,11,12,13,8/E:(2,3)(4,5)(9,10)(11,12)/rA:14nCCCCCCCOFFFFFCl/rB:d1;s1;s2;d3;d4s5;s1;d7;s2;s3;s4;s5;s6;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-.866,-1.5,0;-1.7328,-.0038,0;1.7328,-.0038,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;.866,-1.5,0;

Duplicates ChEBI39425

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39425.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39425.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39425.sdf

Formula	C₇ClF₅O
MW	230.53
InChIKey	MYHOHFDYWMPGJY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	1
Unbranched_Chain	1
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	0
XLogP3	0
XLogP	3.14
logP	2.7611
PSA	17.07
MR	36.4155
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.10285
PM7_Total_Energy_ev	-3749.15928
PM7_Electronic_Energy_ev	-15560.58905
PM7_Dipole_Debye	1.52942
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.307
PM7_LUMO_Energy_ev	-2.202
PM7_COSMO_Area_square_ang	193.17
PM7_COSMO_Volue_cubic_ang	197.86
PM7_Electron_Affinity_ev	2.202
PM7_Ionization_Energy_ev	11.307
PM7_Energy_Gap_ev	9.105
PM7_Global_Hardness_ev	4.5525
PM7_Global_Softness_ev	0.21965952773201539
PM7_Chemical_Potential_ev	-6.7545
PM7_Electronigativity_ev	6.7545
PM7_Back_Donation_Energy_ev	-1.138125
PM7_Electrophilicity_ev	5.010792998352554
OPENEYE_Name	2,3,4,5,6-pentafluorobenzoyl chloride
SMILES	c1(c(c(c(c(c1F)F)F)F)F)C(=O)Cl
Canonical_SMILES	Fc1c(F)c(C(=O)Cl)c(c(c1F)F)F
InChI	1/C7ClF5O/c8-7(14)1-2(9)4(11)6(13)5(12)3(1)10
InChI_3D	1S/C7ClF5O/c8-7(14)1-2(9)4(11)6(13)5(12)3(1)10
AuxInfo	1/0/N:1,2,3,4,5,6,7,14,9,10,11,12,13,8/E:(2,3)(4,5)(9,10)(11,12)/rA:14nCCCCCCCOFFFFFCl/rB:d1;s1;s2;d3;d4s5;s1;d7;s2;s3;s4;s5;s6;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-.866,-1.5,0;-1.7328,-.0038,0;1.7328,-.0038,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;.866,-1.5,0;
Duplicates	ChEBI39425
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39425.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39425.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39425.sdf