CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6616_t0 (2944)

Formula C₁₄H₈Cl₂FNO₅

MW 360.13

InChIKey VDTUHFXWUUZATR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 5.0342

PSA 85.19

MR 81.457

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.37308

PM7_Total_Energy_ev -4485.59708

PM7_Electronic_Energy_ev -29079.61811

PM7_Dipole_Debye 5.49016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.213

PM7_LUMO_Energy_ev -1.601

PM7_COSMO_Area_square_ang 322.51

PM7_COSMO_Volue_cubic_ang 359.9

PM7_Electron_Affinity_ev 1.601

PM7_Ionization_Energy_ev 10.213

PM7_Energy_Gap_ev 8.612

PM7_Global_Hardness_ev 4.306

PM7_Global_Softness_ev 0.2322340919647004

PM7_Chemical_Potential_ev -5.907

PM7_Electronigativity_ev 5.907

PM7_Back_Donation_Energy_ev -1.0765

PM7_Electrophilicity_ev 4.051631328379006

OPENEYE_Name methyl 5-(2,4-dichloro-6-fluoro-phenoxy)-2-nitro-benzoate

SMILES c1cc(cc(c1[N+](=O)[O-])C(=O)OC)Oc2c(cc(cc2Cl)Cl)F

Canonical_SMILES COC(=O)c1cc(ccc1[N](=O)O)Oc1c(F)cc(cc1Cl)Cl

InChI 1/C14H8Cl2FNO5/c1-22-14(19)9-6-8(2-3-12(9)18(20)21)23-13-10(16)4-7(15)5-11(13)17/h2-6H,1H3

InChI_3D 1S/C14H9Cl2FNO5/c1-22-14(19)9-6-8(2-3-12(9)18(20)21)23-13-10(16)4-7(15)5-11(13)17/h2-6H,1H3,(H,20,21)

AuxInfo 1/0/N:14,2,1,5,4,3,11,8,6,12,10,7,9,13,22,23,21,15,17,16,18,20,19/E:(20,21)/CRV:18.5/rA:31nCCCCCCCCCCCCCCN+O-OOOOFClClHHHHHHHH/rB:d1;;;;s3;s1d6;s2d3;;d4s9;s4d5;s5d9;s6;;s7;s15;d13;d15;s8s9;s13s14;s10;s11;s12;s1;s2;s3;s4;s5;s14;s14;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7291,5.7657,0;-2.601,4.2655,0;.8675,.4975,0;;0,2.0104,0;-.866,4.2604,0;-.8631,5.2656,0;-2.5981,5.2707,0;-1.735,3.7553,0;2.3818,-.3797,0;3.25,1.119,0;0,-1,0;.866,-1.5,0;2.3803,-1.3797,0;-.866,-1.5,0;0,3.7604,0;3.2485,.119,0;.0037,5.7643,0;-3.4619,5.7745,0;-1.738,2.7553,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7276,6.2657,0;-3.0355,4.0181,0;3.75,1.1183,0;3.2507,1.619,0;2.75,1.1198,0;

Duplicates ChEBI6616_t0;ChEBI6616_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6616_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6616_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6616_t0.sdf

Formula	C₁₄H₈Cl₂FNO₅
MW	360.13
InChIKey	VDTUHFXWUUZATR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	5.0342
PSA	85.19
MR	81.457
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.37308
PM7_Total_Energy_ev	-4485.59708
PM7_Electronic_Energy_ev	-29079.61811
PM7_Dipole_Debye	5.49016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.213
PM7_LUMO_Energy_ev	-1.601
PM7_COSMO_Area_square_ang	322.51
PM7_COSMO_Volue_cubic_ang	359.9
PM7_Electron_Affinity_ev	1.601
PM7_Ionization_Energy_ev	10.213
PM7_Energy_Gap_ev	8.612
PM7_Global_Hardness_ev	4.306
PM7_Global_Softness_ev	0.2322340919647004
PM7_Chemical_Potential_ev	-5.907
PM7_Electronigativity_ev	5.907
PM7_Back_Donation_Energy_ev	-1.0765
PM7_Electrophilicity_ev	4.051631328379006
OPENEYE_Name	methyl 5-(2,4-dichloro-6-fluoro-phenoxy)-2-nitro-benzoate
SMILES	c1cc(cc(c1[N+](=O)[O-])C(=O)OC)Oc2c(cc(cc2Cl)Cl)F
Canonical_SMILES	COC(=O)c1cc(ccc1[N](=O)O)Oc1c(F)cc(cc1Cl)Cl
InChI	1/C14H8Cl2FNO5/c1-22-14(19)9-6-8(2-3-12(9)18(20)21)23-13-10(16)4-7(15)5-11(13)17/h2-6H,1H3
InChI_3D	1S/C14H9Cl2FNO5/c1-22-14(19)9-6-8(2-3-12(9)18(20)21)23-13-10(16)4-7(15)5-11(13)17/h2-6H,1H3,(H,20,21)
AuxInfo	1/0/N:14,2,1,5,4,3,11,8,6,12,10,7,9,13,22,23,21,15,17,16,18,20,19/E:(20,21)/CRV:18.5/rA:31nCCCCCCCCCCCCCCN+O-OOOOFClClHHHHHHHH/rB:d1;;;;s3;s1d6;s2d3;;d4s9;s4d5;s5d9;s6;;s7;s15;d13;d15;s8s9;s13s14;s10;s11;s12;s1;s2;s3;s4;s5;s14;s14;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7291,5.7657,0;-2.601,4.2655,0;.8675,.4975,0;;0,2.0104,0;-.866,4.2604,0;-.8631,5.2656,0;-2.5981,5.2707,0;-1.735,3.7553,0;2.3818,-.3797,0;3.25,1.119,0;0,-1,0;.866,-1.5,0;2.3803,-1.3797,0;-.866,-1.5,0;0,3.7604,0;3.2485,.119,0;.0037,5.7643,0;-3.4619,5.7745,0;-1.738,2.7553,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7276,6.2657,0;-3.0355,4.0181,0;3.75,1.1183,0;3.2507,1.619,0;2.75,1.1198,0;
Duplicates	ChEBI6616_t0;ChEBI6616_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6616_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6616_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6616_t0.sdf