CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184731 (99432)

Formula C₁₃H₇Cl₂FO₂

MW 285.1

InChIKey ODWCIDDVKYMMDX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.71

logP 4.3517

PSA 26.3

MR 67.8205

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.06745

PM7_Total_Energy_ev -3280.6592

PM7_Electronic_Energy_ev -18451.76875

PM7_Dipole_Debye 5.23641

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.854

PM7_LUMO_Energy_ev -1.084

PM7_COSMO_Area_square_ang 274.78

PM7_COSMO_Volue_cubic_ang 293.38

PM7_Electron_Affinity_ev 1.084

PM7_Ionization_Energy_ev 9.854

PM7_Energy_Gap_ev 8.77

PM7_Global_Hardness_ev 4.385

PM7_Global_Softness_ev 0.22805017103762829

PM7_Chemical_Potential_ev -5.469

PM7_Electronigativity_ev 5.469

PM7_Back_Donation_Energy_ev -1.09625

PM7_Electrophilicity_ev 3.4104858608893958

OPENEYE_Name (3,4-dichlorophenyl) 2-fluorobenzoate

SMILES c1ccc(c(c1)C(=O)Oc2ccc(c(c2)Cl)Cl)F

Canonical_SMILES O=C(c1ccccc1F)Oc1ccc(c(c1)Cl)Cl

InChI 1/C13H7Cl2FO2/c14-10-6-5-8(7-11(10)15)18-13(17)9-3-1-2-4-12(9)16/h1-7H

InChI_3D 1S/C13H7Cl2FO2/c14-10-6-5-8(7-11(10)15)18-13(17)9-3-1-2-4-12(9)16/h1-7H

AuxInfo 1/0/N:1,2,3,5,4,6,7,9,8,11,12,10,13,17,18,16,14,15/rA:25nCCCCCCCCCCCCCOOFClClHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4d7;d5s8;s6;s7d11;s8;d13;s9s13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;2.6098,4.4976,0;-.8675,1.5027,0;3.4752,4.9988,0;3.4752,2.9937,0;.8675,1.5027,0;2.6054,3.4976,0;0,2.0104,0;4.345,4.4949,0;4.3494,3.4898,0;1.735,2.0001,0;2.5995,1.4976,0;1.7379,3.0001,0;0,3.0104,0;5.2103,4.9962,0;5.2147,2.9885,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.1772,4.7483,0;-1.3012,1.7514,0;3.4752,5.4988,0;3.473,2.4937,0;

Duplicates ChEBI184731

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184731.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184731.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184731.sdf

Formula	C₁₃H₇Cl₂FO₂
MW	285.1
InChIKey	ODWCIDDVKYMMDX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.71
logP	4.3517
PSA	26.3
MR	67.8205
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.06745
PM7_Total_Energy_ev	-3280.6592
PM7_Electronic_Energy_ev	-18451.76875
PM7_Dipole_Debye	5.23641
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.854
PM7_LUMO_Energy_ev	-1.084
PM7_COSMO_Area_square_ang	274.78
PM7_COSMO_Volue_cubic_ang	293.38
PM7_Electron_Affinity_ev	1.084
PM7_Ionization_Energy_ev	9.854
PM7_Energy_Gap_ev	8.77
PM7_Global_Hardness_ev	4.385
PM7_Global_Softness_ev	0.22805017103762829
PM7_Chemical_Potential_ev	-5.469
PM7_Electronigativity_ev	5.469
PM7_Back_Donation_Energy_ev	-1.09625
PM7_Electrophilicity_ev	3.4104858608893958
OPENEYE_Name	(3,4-dichlorophenyl) 2-fluorobenzoate
SMILES	c1ccc(c(c1)C(=O)Oc2ccc(c(c2)Cl)Cl)F
Canonical_SMILES	O=C(c1ccccc1F)Oc1ccc(c(c1)Cl)Cl
InChI	1/C13H7Cl2FO2/c14-10-6-5-8(7-11(10)15)18-13(17)9-3-1-2-4-12(9)16/h1-7H
InChI_3D	1S/C13H7Cl2FO2/c14-10-6-5-8(7-11(10)15)18-13(17)9-3-1-2-4-12(9)16/h1-7H
AuxInfo	1/0/N:1,2,3,5,4,6,7,9,8,11,12,10,13,17,18,16,14,15/rA:25nCCCCCCCCCCCCCOOFClClHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4d7;d5s8;s6;s7d11;s8;d13;s9s13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;2.6098,4.4976,0;-.8675,1.5027,0;3.4752,4.9988,0;3.4752,2.9937,0;.8675,1.5027,0;2.6054,3.4976,0;0,2.0104,0;4.345,4.4949,0;4.3494,3.4898,0;1.735,2.0001,0;2.5995,1.4976,0;1.7379,3.0001,0;0,3.0104,0;5.2103,4.9962,0;5.2147,2.9885,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.1772,4.7483,0;-1.3012,1.7514,0;3.4752,5.4988,0;3.473,2.4937,0;
Duplicates	ChEBI184731
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184731.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184731.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184731.sdf