CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39375_s0 (12732)

Formula C₂₅H₂₀ClF₂N₃O₃

MW 483.9

InChIKey PCKNFPQPGUWFHO-CYSPOYASNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 7.63

logP 6.3749

PSA 79.79

MR 125.117

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.51577

PM7_Total_Energy_ev -5980.29555

PM7_Electronic_Energy_ev -45300.26982

PM7_Dipole_Debye 8.77397

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.006

PM7_LUMO_Energy_ev -1.399

PM7_COSMO_Area_square_ang 483.84

PM7_COSMO_Volue_cubic_ang 537.2

PM7_Electron_Affinity_ev 1.399

PM7_Ionization_Energy_ev 9.006

PM7_Energy_Gap_ev 7.607

PM7_Global_Hardness_ev 3.8035

PM7_Global_Softness_ev 0.26291573550677005

PM7_Chemical_Potential_ev -5.2025

PM7_Electronigativity_ev 5.2025

PM7_Back_Donation_Energy_ev -0.950875

PM7_Electrophilicity_ev 3.558039470224793

OPENEYE_Name ~{N}-[[4-[[(~{E})-[(4-chlorophenyl)-cyclopropyl-methylene]amino]oxymethyl]phenyl]carbamoyl]-2,6-difluoro-benzamide

SMILES c1cc(c(c(c1)F)C(=O)NC(=O)Nc2ccc(cc2)CON=C(c3ccc(cc3)Cl)C4CC4)F

Canonical_SMILES O=C(Nc1ccc(cc1)CO/N=C(/c1ccc(cc1)Cl)C1CC1)NC(=O)c1c(F)cccc1F

InChI 1/C25H20ClF2N3O3/c26-18-10-8-17(9-11-18)23(16-6-7-16)31-34-14-15-4-12-19(13-5-15)29-25(33)30-24(32)22-20(27)2-1-3-21(22)28/h1-5,8-13,16H,6-7,14H2,(H2,29,30,32,33)/f/h29-30H

InChI_3D 1S/C25H20ClF2N3O3/c26-18-10-8-17(9-11-18)23(16-6-7-16)31-34-14-15-4-12-19(13-5-15)29-25(33)30-24(32)22-20(27)2-1-3-21(22)28/h1-5,8-13,16H,6-7,14H2,(H2,29,30,32,33)/b31-23+

AuxInfo 1/1/N:1,8,9,4,5,22,23,2,3,10,11,6,7,25,14,24,12,18,15,16,17,13,19,20,21,34,32,33,27,28,26,29,30,31/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(20,21)(27,28)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFClHHHHHHHHHHHHHHHHHHHH/rB:;;;;d4;s5;d1;s1;d2;s3;s2d3;;s4d5;s6d7;s8d13;d9s13;s10d11;s12;s13;;;s22;s19s22s23;s14;w19;s15s21;s20s21;d20;d21;s25s26;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s25;s25;s27;s28;/rC:-.8675,.4975,0;8.684,6.9848,0;9.556,8.4848,0;5.2199,4.995,0;4.3568,6.5002,0;4.3479,4.495,0;3.4848,6.0001,0;;-.8675,1.5027,0;9.5531,6.4797,0;10.425,7.9797,0;8.6899,7.9848,0;.8675,1.5027,0;5.2199,5.9951,0;3.4759,4.995,0;.8675,.4975,0;0,2.0104,0;10.428,6.9745,0;7.8253,8.4874,0;1.735,2.0001,0;2.6054,3.4976,0;6.8423,9.665,0;7.487,10.4294,0;7.8283,9.4874,0;6.0874,6.4925,0;6.9579,7.99,0;2.6084,4.4976,0;1.7379,3.0001,0;2.5995,1.4976,0;3.47,2.995,0;6.9549,6.99,0;1.7328,-.0038,0;0,3.0104,0;11.2925,6.472,0;-1.3001,.2469,0;8.2499,6.7367,0;9.5567,8.9848,0;5.6525,4.7444,0;4.359,7.0001,0;4.3479,3.995,0;3.0533,6.2527,0;0,-.5,0;-1.3012,1.7514,0;9.5501,5.9797,0;10.858,8.2297,0;6.41,9.9163,0;6.6697,9.1957,0;7.9205,10.6786,0;7.1665,10.8131,0;8.3209,9.5731,0;5.8387,6.9263,0;6.3361,6.0588,0;2.1761,4.7489,0;1.3057,3.2514,0;

Duplicates ChEBI39375_s0;ChEBI39376;ChEBI39377

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39375_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39375_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39375_s0.sdf

Formula	C₂₅H₂₀ClF₂N₃O₃
MW	483.9
InChIKey	PCKNFPQPGUWFHO-CYSPOYASNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	7.63
logP	6.3749
PSA	79.79
MR	125.117
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.51577
PM7_Total_Energy_ev	-5980.29555
PM7_Electronic_Energy_ev	-45300.26982
PM7_Dipole_Debye	8.77397
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.006
PM7_LUMO_Energy_ev	-1.399
PM7_COSMO_Area_square_ang	483.84
PM7_COSMO_Volue_cubic_ang	537.2
PM7_Electron_Affinity_ev	1.399
PM7_Ionization_Energy_ev	9.006
PM7_Energy_Gap_ev	7.607
PM7_Global_Hardness_ev	3.8035
PM7_Global_Softness_ev	0.26291573550677005
PM7_Chemical_Potential_ev	-5.2025
PM7_Electronigativity_ev	5.2025
PM7_Back_Donation_Energy_ev	-0.950875
PM7_Electrophilicity_ev	3.558039470224793
OPENEYE_Name	~{N}-[[4-[[(~{E})-[(4-chlorophenyl)-cyclopropyl-methylene]amino]oxymethyl]phenyl]carbamoyl]-2,6-difluoro-benzamide
SMILES	c1cc(c(c(c1)F)C(=O)NC(=O)Nc2ccc(cc2)CON=C(c3ccc(cc3)Cl)C4CC4)F
Canonical_SMILES	O=C(Nc1ccc(cc1)CO/N=C(/c1ccc(cc1)Cl)C1CC1)NC(=O)c1c(F)cccc1F
InChI	1/C25H20ClF2N3O3/c26-18-10-8-17(9-11-18)23(16-6-7-16)31-34-14-15-4-12-19(13-5-15)29-25(33)30-24(32)22-20(27)2-1-3-21(22)28/h1-5,8-13,16H,6-7,14H2,(H2,29,30,32,33)/f/h29-30H
InChI_3D	1S/C25H20ClF2N3O3/c26-18-10-8-17(9-11-18)23(16-6-7-16)31-34-14-15-4-12-19(13-5-15)29-25(33)30-24(32)22-20(27)2-1-3-21(22)28/h1-5,8-13,16H,6-7,14H2,(H2,29,30,32,33)/b31-23+
AuxInfo	1/1/N:1,8,9,4,5,22,23,2,3,10,11,6,7,25,14,24,12,18,15,16,17,13,19,20,21,34,32,33,27,28,26,29,30,31/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(20,21)(27,28)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFClHHHHHHHHHHHHHHHHHHHH/rB:;;;;d4;s5;d1;s1;d2;s3;s2d3;;s4d5;s6d7;s8d13;d9s13;s10d11;s12;s13;;;s22;s19s22s23;s14;w19;s15s21;s20s21;d20;d21;s25s26;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s25;s25;s27;s28;/rC:-.8675,.4975,0;8.684,6.9848,0;9.556,8.4848,0;5.2199,4.995,0;4.3568,6.5002,0;4.3479,4.495,0;3.4848,6.0001,0;;-.8675,1.5027,0;9.5531,6.4797,0;10.425,7.9797,0;8.6899,7.9848,0;.8675,1.5027,0;5.2199,5.9951,0;3.4759,4.995,0;.8675,.4975,0;0,2.0104,0;10.428,6.9745,0;7.8253,8.4874,0;1.735,2.0001,0;2.6054,3.4976,0;6.8423,9.665,0;7.487,10.4294,0;7.8283,9.4874,0;6.0874,6.4925,0;6.9579,7.99,0;2.6084,4.4976,0;1.7379,3.0001,0;2.5995,1.4976,0;3.47,2.995,0;6.9549,6.99,0;1.7328,-.0038,0;0,3.0104,0;11.2925,6.472,0;-1.3001,.2469,0;8.2499,6.7367,0;9.5567,8.9848,0;5.6525,4.7444,0;4.359,7.0001,0;4.3479,3.995,0;3.0533,6.2527,0;0,-.5,0;-1.3012,1.7514,0;9.5501,5.9797,0;10.858,8.2297,0;6.41,9.9163,0;6.6697,9.1957,0;7.9205,10.6786,0;7.1665,10.8131,0;8.3209,9.5731,0;5.8387,6.9263,0;6.3361,6.0588,0;2.1761,4.7489,0;1.3057,3.2514,0;
Duplicates	ChEBI39375_s0;ChEBI39376;ChEBI39377
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39375_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39375_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39375_s0.sdf