CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4042_s0 (1640)

Formula C₂₂H₁₉Cl₂NO₃

MW 416.3

InChIKey KAATUXNTWXVJKI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

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 5.85

logP 6.17798

PSA 59.32

MR 108.965

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.83824

PM7_Total_Energy_ev -4562.07492

PM7_Electronic_Energy_ev -38108.75829

PM7_Dipole_Debye 2.69627

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.513

PM7_LUMO_Energy_ev -0.725

PM7_COSMO_Area_square_ang 379.51

PM7_COSMO_Volue_cubic_ang 500.15

PM7_Electron_Affinity_ev 0.725

PM7_Ionization_Energy_ev 9.513

PM7_Energy_Gap_ev 8.788

PM7_Global_Hardness_ev 4.394

PM7_Global_Softness_ev 0.2275830678197542

PM7_Chemical_Potential_ev -5.119

PM7_Electronigativity_ev 5.119

PM7_Back_Donation_Energy_ev -1.0985

PM7_Electrophilicity_ev 2.9818116750113792

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

SMILES C(#N)C(c1cccc(c1)Oc2ccccc2)OC(=O)C3C(C3(C)C)C=C(Cl)Cl

Canonical_SMILES N#C[C@@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@H]1[C@@H](C1(C)C)C=C(Cl)Cl

InChI 1/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3

InChI_3D 1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18-,20+/m0/s1

AuxInfo 1/0/N:20,21,2,3,4,5,6,7,8,9,10,14,1,11,12,13,17,22,15,18,16,19,27,28,23,24,25,26/E:(1,2)(4,5)(8,9)(23,24)/rA:47cCCCCCCCCCCCCCCCCCCCCCCNOOOClClHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;s3;d4;s5;;s6d10;d7s8;d9s10;;d14;;s14;s16s17;s17s18;s19;s19;s1s11;t1;d16;s12s13;s16s22;s15;s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s17;s18;s20;s20;s20;s21;s21;s21;s22;/rC:-4.3435,3.2681,0;;-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.6071,5.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;-2.61,4.2656,0;0,2.0104,0;-.866,4.2604,0;-5.7367,7.011,0;-6.2345,7.8783,0;-4.9755,4.635,0;-6.2389,6.1462,0;-5.4742,5.5018,0;-6.4161,5.1601,0;-7.4161,5.1627,0;-6.1153,3.4362,0;-3.4767,3.7668,0;-5.2102,2.7693,0;-5.4767,3.7697,0;0,3.7604,0;-3.9755,4.6336,0;-5.7323,8.743,0;-7.2345,7.8808,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,6.2681,0;-3.0401,5.5156,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;-5.2367,7.0097,0;-6.7082,6.3186,0;-5.0906,5.8225,0;-7.4148,5.6627,0;-7.4173,4.6627,0;-7.9161,5.1639,0;-6.6079,3.3502,0;-5.6227,3.5221,0;-6.0294,2.9436,0;-3.2274,3.3335,0;

Duplicates ChEBI4042_s0;ChEBI39335;ChEBI39336;ChEBI39337;ChEBI39338;ChEBI39339;ChEBI39340

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4042_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4042_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4042_s0.sdf

Formula	C₂₂H₁₉Cl₂NO₃
MW	416.3
InChIKey	KAATUXNTWXVJKI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
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	5.85
logP	6.17798
PSA	59.32
MR	108.965
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.83824
PM7_Total_Energy_ev	-4562.07492
PM7_Electronic_Energy_ev	-38108.75829
PM7_Dipole_Debye	2.69627
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.513
PM7_LUMO_Energy_ev	-0.725
PM7_COSMO_Area_square_ang	379.51
PM7_COSMO_Volue_cubic_ang	500.15
PM7_Electron_Affinity_ev	0.725
PM7_Ionization_Energy_ev	9.513
PM7_Energy_Gap_ev	8.788
PM7_Global_Hardness_ev	4.394
PM7_Global_Softness_ev	0.2275830678197542
PM7_Chemical_Potential_ev	-5.119
PM7_Electronigativity_ev	5.119
PM7_Back_Donation_Energy_ev	-1.0985
PM7_Electrophilicity_ev	2.9818116750113792
OPENEYE_Name	[(~{R})-cyano-(3-phenoxyphenyl)methyl] (1~{S},3~{R})-3-(2,2-dichlorovinyl)-2,2-dimethyl-cyclopropanecarboxylate
SMILES	C(#N)C(c1cccc(c1)Oc2ccccc2)OC(=O)C3C(C3(C)C)C=C(Cl)Cl
Canonical_SMILES	N#C[C@@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@H]1[C@@H](C1(C)C)C=C(Cl)Cl
InChI	1/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3
InChI_3D	1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18-,20+/m0/s1
AuxInfo	1/0/N:20,21,2,3,4,5,6,7,8,9,10,14,1,11,12,13,17,22,15,18,16,19,27,28,23,24,25,26/E:(1,2)(4,5)(8,9)(23,24)/rA:47cCCCCCCCCCCCCCCCCCCCCCCNOOOClClHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;s3;d4;s5;;s6d10;d7s8;d9s10;;d14;;s14;s16s17;s17s18;s19;s19;s1s11;t1;d16;s12s13;s16s22;s15;s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s17;s18;s20;s20;s20;s21;s21;s21;s22;/rC:-4.3435,3.2681,0;;-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.6071,5.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;-2.61,4.2656,0;0,2.0104,0;-.866,4.2604,0;-5.7367,7.011,0;-6.2345,7.8783,0;-4.9755,4.635,0;-6.2389,6.1462,0;-5.4742,5.5018,0;-6.4161,5.1601,0;-7.4161,5.1627,0;-6.1153,3.4362,0;-3.4767,3.7668,0;-5.2102,2.7693,0;-5.4767,3.7697,0;0,3.7604,0;-3.9755,4.6336,0;-5.7323,8.743,0;-7.2345,7.8808,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,6.2681,0;-3.0401,5.5156,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;-5.2367,7.0097,0;-6.7082,6.3186,0;-5.0906,5.8225,0;-7.4148,5.6627,0;-7.4173,4.6627,0;-7.9161,5.1639,0;-6.6079,3.3502,0;-5.6227,3.5221,0;-6.0294,2.9436,0;-3.2274,3.3335,0;
Duplicates	ChEBI4042_s0;ChEBI39335;ChEBI39336;ChEBI39337;ChEBI39338;ChEBI39339;ChEBI39340
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4042_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4042_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4042_s0.sdf