CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4034_s0 (1633)

Formula C₂₂H₁₈Cl₂FNO₃

MW 434.29

InChIKey QQODLKZGRKWIFG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.98

logP 6.31708

PSA 59.32

MR 108.923

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.96385

PM7_Total_Energy_ev -5014.14922

PM7_Electronic_Energy_ev -41087.99258

PM7_Dipole_Debye 2.5567

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.659

PM7_LUMO_Energy_ev -0.937

PM7_COSMO_Area_square_ang 383.44

PM7_COSMO_Volue_cubic_ang 510.29

PM7_Electron_Affinity_ev 0.937

PM7_Ionization_Energy_ev 9.659

PM7_Energy_Gap_ev 8.722

PM7_Global_Hardness_ev 4.361

PM7_Global_Softness_ev 0.22930520522815867

PM7_Chemical_Potential_ev -5.298

PM7_Electronigativity_ev 5.298

PM7_Back_Donation_Energy_ev -1.09025

PM7_Electrophilicity_ev 3.218161430864481

OPENEYE_Name [(~{R})-cyano-(4-fluoro-3-phenoxy-phenyl)methyl] (1~{S},3~{R})-3-(2,2-dichlorovinyl)-2,2-dimethyl-cyclopropanecarboxylate

SMILES C(#N)C(c1ccc(c(c1)Oc2ccccc2)F)OC(=O)C3C(C3(C)C)C=C(Cl)Cl

Canonical_SMILES N#C[C@@H](c1ccc(c(c1)Oc1ccccc1)F)OC(=O)[C@H]1[C@@H](C1(C)C)C=C(Cl)Cl

InChI 1/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3

InChI_3D 1S/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3/t15-,18-,20+/m0/s1

AuxInfo 1/0/N:20,21,2,3,4,6,7,5,8,9,14,1,10,11,17,13,12,22,15,18,16,19,28,29,27,23,24,25,26/E:(1,2)(4,5)(6,7)(23,24)/rA:47cCCCCCCCCCCCCCCCCCCCCCCNOOOFClClHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;;s5d9;d6s7;s9;s8d12;;d14;;s14;s16s17;s17s18;s19;s19;s1s10;t1;d16;s11s12;s16s22;s13;s15;s15;s2;s3;s4;s5;s6;s7;s8;s9;s14;s17;s18;s20;s20;s20;s21;s21;s21;s22;/rC:-1.7232,7.7656,0;;-.8675,.4975,0;.8675,.4975,0;-2.5981,5.2707,0;-.8675,1.5027,0;.8675,1.5027,0;-2.601,4.2655,0;-.8631,5.2656,0;-1.7291,5.7657,0;0,2.0104,0;-.866,4.2604,0;-1.735,3.7553,0;2.9638,7.0926,0;3.9638,7.0886,0;-.2236,7.6272,0;2.4673,7.9606,0;1.5264,7.6221,0;1.7029,8.6083,0;2.584,10.1203,0;.7644,8.9534,0;-1.7261,6.7656,0;-1.7202,8.7656,0;-.721,8.4947,0;0,3.7604,0;-.7261,6.7627,0;-1.738,2.7553,0;4.4603,6.2205,0;4.4673,7.9526,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.03,5.5226,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0355,4.0181,0;-.4297,5.5149,0;2.7121,6.6606,0;2.8518,8.2804,0;1.6116,7.1294,0;3.016,9.8685,0;2.152,10.372,0;2.8358,10.5523,0;.9369,9.4227,0;.5918,8.4841,0;.2951,9.126,0;-2.2261,6.7671,0;

Duplicates ChEBI4034_s0;ChEBI39309;ChEBI39310;ChEBI39312;ChEBI39313

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4034_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4034_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4034_s0.sdf

Formula	C₂₂H₁₈Cl₂FNO₃
MW	434.29
InChIKey	QQODLKZGRKWIFG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.98
logP	6.31708
PSA	59.32
MR	108.923
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.96385
PM7_Total_Energy_ev	-5014.14922
PM7_Electronic_Energy_ev	-41087.99258
PM7_Dipole_Debye	2.5567
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.659
PM7_LUMO_Energy_ev	-0.937
PM7_COSMO_Area_square_ang	383.44
PM7_COSMO_Volue_cubic_ang	510.29
PM7_Electron_Affinity_ev	0.937
PM7_Ionization_Energy_ev	9.659
PM7_Energy_Gap_ev	8.722
PM7_Global_Hardness_ev	4.361
PM7_Global_Softness_ev	0.22930520522815867
PM7_Chemical_Potential_ev	-5.298
PM7_Electronigativity_ev	5.298
PM7_Back_Donation_Energy_ev	-1.09025
PM7_Electrophilicity_ev	3.218161430864481
OPENEYE_Name	[(~{R})-cyano-(4-fluoro-3-phenoxy-phenyl)methyl] (1~{S},3~{R})-3-(2,2-dichlorovinyl)-2,2-dimethyl-cyclopropanecarboxylate
SMILES	C(#N)C(c1ccc(c(c1)Oc2ccccc2)F)OC(=O)C3C(C3(C)C)C=C(Cl)Cl
Canonical_SMILES	N#C[C@@H](c1ccc(c(c1)Oc1ccccc1)F)OC(=O)[C@H]1[C@@H](C1(C)C)C=C(Cl)Cl
InChI	1/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3
InChI_3D	1S/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3/t15-,18-,20+/m0/s1
AuxInfo	1/0/N:20,21,2,3,4,6,7,5,8,9,14,1,10,11,17,13,12,22,15,18,16,19,28,29,27,23,24,25,26/E:(1,2)(4,5)(6,7)(23,24)/rA:47cCCCCCCCCCCCCCCCCCCCCCCNOOOFClClHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;;s5d9;d6s7;s9;s8d12;;d14;;s14;s16s17;s17s18;s19;s19;s1s10;t1;d16;s11s12;s16s22;s13;s15;s15;s2;s3;s4;s5;s6;s7;s8;s9;s14;s17;s18;s20;s20;s20;s21;s21;s21;s22;/rC:-1.7232,7.7656,0;;-.8675,.4975,0;.8675,.4975,0;-2.5981,5.2707,0;-.8675,1.5027,0;.8675,1.5027,0;-2.601,4.2655,0;-.8631,5.2656,0;-1.7291,5.7657,0;0,2.0104,0;-.866,4.2604,0;-1.735,3.7553,0;2.9638,7.0926,0;3.9638,7.0886,0;-.2236,7.6272,0;2.4673,7.9606,0;1.5264,7.6221,0;1.7029,8.6083,0;2.584,10.1203,0;.7644,8.9534,0;-1.7261,6.7656,0;-1.7202,8.7656,0;-.721,8.4947,0;0,3.7604,0;-.7261,6.7627,0;-1.738,2.7553,0;4.4603,6.2205,0;4.4673,7.9526,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.03,5.5226,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0355,4.0181,0;-.4297,5.5149,0;2.7121,6.6606,0;2.8518,8.2804,0;1.6116,7.1294,0;3.016,9.8685,0;2.152,10.372,0;2.8358,10.5523,0;.9369,9.4227,0;.5918,8.4841,0;.2951,9.126,0;-2.2261,6.7671,0;
Duplicates	ChEBI4034_s0;ChEBI39309;ChEBI39310;ChEBI39312;ChEBI39313
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4034_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4034_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4034_s0.sdf