CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39361_s0 (12726)

Formula C₂₈H₂₂Cl₂FNO₃

MW 510.39

InChIKey YXWCBRDRVXHABN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 8

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 2

XLogP3 0

XLogP 7.74

logP 7.93138

PSA 59.32

MR 134.416

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.95736

PM7_Total_Energy_ev -5805.33281

PM7_Electronic_Energy_ev -51840.17645

PM7_Dipole_Debye 3.92753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.536

PM7_LUMO_Energy_ev -0.965

PM7_COSMO_Area_square_ang 467.18

PM7_COSMO_Volue_cubic_ang 613.3

PM7_Electron_Affinity_ev 0.965

PM7_Ionization_Energy_ev 9.536

PM7_Energy_Gap_ev 8.571

PM7_Global_Hardness_ev 4.2855

PM7_Global_Softness_ev 0.2333450005833625

PM7_Chemical_Potential_ev -5.2505

PM7_Electronigativity_ev 5.2505

PM7_Back_Donation_Energy_ev -1.071375

PM7_Electrophilicity_ev 3.216398349084121

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

SMILES C(#N)C(c1ccc(c(c1)Oc2ccccc2)F)OC(=O)C3C(C3(C)C)C=C(c4ccc(cc4)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(/c1ccc(cc1)Cl)Cl

InChI 1/C28H22Cl2FNO3/c1-28(2)21(15-22(30)17-8-11-19(29)12-9-17)26(28)27(33)35-25(16-32)18-10-13-23(31)24(14-18)34-20-6-4-3-5-7-20/h3-15,21,25-26H,1-2H3

InChI_3D 1S/C28H22Cl2FNO3/c1-28(2)21(15-22(30)17-8-11-19(29)12-9-17)26(28)27(33)35-25(16-32)18-10-13-23(31)24(14-18)34-20-6-4-3-5-7-20/h3-15,21,25-26H,1-2H3/b22-15-/t21-,25-,26+/m0/s1

AuxInfo 1/0/N:26,27,2,3,4,8,9,5,6,7,11,12,10,13,20,1,14,15,19,16,23,21,18,17,28,24,22,25,34,35,33,29,30,31,32/E:(1,2)(4,5)(6,7)(8,9)(11,12)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOFClClHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;s3;d4;d7;d5;s6;;s5d6;s7d13;d8s9;s13;s10d17;s11d12;;s14w20;;s20;s22s23;s23s24;s25;s25;s1s15;t1;d22;s16s17;s22s28;s18;s19;s21;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s23;s24;s26;s26;s26;s27;s27;s27;s28;/rC:-1.7232,7.7656,0;;-.8675,.4975,0;.8675,.4975,0;3.9543,5.358,0;5.4604,6.2194,0;-2.5981,5.2707,0;-.8675,1.5027,0;.8675,1.5027,0;-2.601,4.2655,0;4.4534,4.4854,0;5.9595,5.3469,0;-.8631,5.2656,0;4.4603,6.2205,0;-1.7291,5.7657,0;0,2.0104,0;-.866,4.2604,0;-1.735,3.7553,0;5.4585,4.4754,0;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;5.955,3.6074,0;4.4673,7.9526,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.4543,5.3607,0;5.7115,6.6518,0;-3.03,5.5226,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0355,4.0181,0;4.2004,4.0542,0;6.4595,5.3463,0;-.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 ChEBI39361_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39361_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39361_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39361_s0.sdf

Formula	C₂₈H₂₂Cl₂FNO₃
MW	510.39
InChIKey	YXWCBRDRVXHABN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	8
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	2
XLogP3	0
XLogP	7.74
logP	7.93138
PSA	59.32
MR	134.416
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.95736
PM7_Total_Energy_ev	-5805.33281
PM7_Electronic_Energy_ev	-51840.17645
PM7_Dipole_Debye	3.92753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.536
PM7_LUMO_Energy_ev	-0.965
PM7_COSMO_Area_square_ang	467.18
PM7_COSMO_Volue_cubic_ang	613.3
PM7_Electron_Affinity_ev	0.965
PM7_Ionization_Energy_ev	9.536
PM7_Energy_Gap_ev	8.571
PM7_Global_Hardness_ev	4.2855
PM7_Global_Softness_ev	0.2333450005833625
PM7_Chemical_Potential_ev	-5.2505
PM7_Electronigativity_ev	5.2505
PM7_Back_Donation_Energy_ev	-1.071375
PM7_Electrophilicity_ev	3.216398349084121
OPENEYE_Name	[(~{R})-cyano-(4-fluoro-3-phenoxy-phenyl)methyl] (1~{S},3~{R})-3-[(~{Z})-2-chloro-2-(4-chlorophenyl)vinyl]-2,2-dimethyl-cyclopropanecarboxylate
SMILES	C(#N)C(c1ccc(c(c1)Oc2ccccc2)F)OC(=O)C3C(C3(C)C)C=C(c4ccc(cc4)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(/c1ccc(cc1)Cl)Cl
InChI	1/C28H22Cl2FNO3/c1-28(2)21(15-22(30)17-8-11-19(29)12-9-17)26(28)27(33)35-25(16-32)18-10-13-23(31)24(14-18)34-20-6-4-3-5-7-20/h3-15,21,25-26H,1-2H3
InChI_3D	1S/C28H22Cl2FNO3/c1-28(2)21(15-22(30)17-8-11-19(29)12-9-17)26(28)27(33)35-25(16-32)18-10-13-23(31)24(14-18)34-20-6-4-3-5-7-20/h3-15,21,25-26H,1-2H3/b22-15-/t21-,25-,26+/m0/s1
AuxInfo	1/0/N:26,27,2,3,4,8,9,5,6,7,11,12,10,13,20,1,14,15,19,16,23,21,18,17,28,24,22,25,34,35,33,29,30,31,32/E:(1,2)(4,5)(6,7)(8,9)(11,12)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOFClClHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;s3;d4;d7;d5;s6;;s5d6;s7d13;d8s9;s13;s10d17;s11d12;;s14w20;;s20;s22s23;s23s24;s25;s25;s1s15;t1;d22;s16s17;s22s28;s18;s19;s21;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s23;s24;s26;s26;s26;s27;s27;s27;s28;/rC:-1.7232,7.7656,0;;-.8675,.4975,0;.8675,.4975,0;3.9543,5.358,0;5.4604,6.2194,0;-2.5981,5.2707,0;-.8675,1.5027,0;.8675,1.5027,0;-2.601,4.2655,0;4.4534,4.4854,0;5.9595,5.3469,0;-.8631,5.2656,0;4.4603,6.2205,0;-1.7291,5.7657,0;0,2.0104,0;-.866,4.2604,0;-1.735,3.7553,0;5.4585,4.4754,0;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;5.955,3.6074,0;4.4673,7.9526,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.4543,5.3607,0;5.7115,6.6518,0;-3.03,5.5226,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0355,4.0181,0;4.2004,4.0542,0;6.4595,5.3463,0;-.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	ChEBI39361_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39361_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39361_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39361_s0.sdf