CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192825_s0_p0 (2535267)

Formula C₂₂H₁₇Cl₂F₃N₄O₂

MW 497.31

InChIKey BLAJBUMIXJLMLB-LKKWALEMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.69

logP 7.0949

PSA 100.23

MR 122.261

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.5735

PM7_Total_Energy_ev -6197.33704

PM7_Electronic_Energy_ev -45872.07048

PM7_Dipole_Debye 3.29933

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.54

PM7_LUMO_Energy_ev -1.442

PM7_COSMO_Area_square_ang 471.37

PM7_COSMO_Volue_cubic_ang 522.09

PM7_Electron_Affinity_ev 1.442

PM7_Ionization_Energy_ev 8.54

PM7_Energy_Gap_ev 7.098

PM7_Global_Hardness_ev 3.549

PM7_Global_Softness_ev 0.2817695125387433

PM7_Chemical_Potential_ev -4.991

PM7_Electronigativity_ev 4.991

PM7_Back_Donation_Energy_ev -0.88725

PM7_Electrophilicity_ev 3.5094506903353055

OPENEYE_Name 3,4-dichloro-~{N}-[4-guanidino-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]benzamide

SMILES c1cc(c(cc1C(=O)Nc2ccc(c(c2)OCc3ccc(cc3)C(F)(F)F)NC(=N)N)Cl)Cl

Canonical_SMILES NC(=N)Nc1ccc(cc1OCc1ccc(cc1)C(F)(F)F)NC(=O)c1ccc(c(c1)Cl)Cl

InChI 1/C22H17Cl2F3N4O2/c23-16-7-3-13(9-17(16)24)20(32)30-15-6-8-18(31-21(28)29)19(10-15)33-11-12-1-4-14(5-2-12)22(25,26)27/h1-10H,11H2,(H,30,32)(H4,28,29,31)/f/h28,30-31H,29H2

InChI_3D 1S/C22H17Cl2F3N4O2/c23-16-7-3-13(9-17(16)24)20(32)30-15-6-8-18(31-21(28)29)19(10-15)33-11-12-1-4-14(5-2-12)22(25,26)27/h1-10H,11H2,(H,30,32)(H4,28,29,31)

AuxInfo 1/1/N:2,3,1,4,5,6,8,7,9,10,21,12,11,13,14,17,18,15,16,19,20,22,32,33,29,30,31,23,24,25,26,27,28/E:(1,2)(4,5)(25,26,27)(28,29)/F:m/E:(1,2)(4,5)(25,26,27)/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFClClHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;d6;d1;;;s1d9;s2d3;s4d5;s6d10;s7;s10d15;s8;s9d17;s11;;s12;s13;w20;s20;s14s19;s15s20;d19;s16s21;s22;s22;s22;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s23;s24;s24;s25;s26;/rC:;1.7357,-3.0166,0;2.6032,-4.5192,0;.8652,-3.5192,0;1.7327,-5.0218,0;4.3323,.4912,0;5.1998,-.0063,0;-.8675,.4975,0;.8675,1.5027,0;3.4648,-1.0115,0;.8675,.4975,0;2.6003,-3.5192,0;.8592,-4.5244,0;3.4648,-.0063,0;5.1998,-1.0115,0;4.3323,-1.5192,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;6.9319,-1.0064,0;3.4663,-3.0192,0;-.0068,-5.0244,0;6.9289,-.0064,0;7.7994,-1.5038,0;2.5995,.495,0;6.0673,-1.5089,0;1.7313,-1.0038,0;4.3323,-2.5192,0;-.5068,-4.1583,0;.4932,-5.8904,0;-.8728,-5.5244,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;1.7364,-2.5166,0;3.0366,-4.7686,0;.4329,-3.268,0;1.7341,-5.5218,0;4.3323,.9912,0;5.6325,.2444,0;-1.3001,.2469,0;1.3012,1.7514,0;3.0311,-1.2602,0;3.7163,-3.4522,0;3.2163,-2.5862,0;7.3612,.2449,0;8.2317,-1.2525,0;7.8009,-2.0038,0;2.6003,.995,0;6.0688,-2.0089,0;

Duplicates CHEMBL5192825_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192825_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192825_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192825_s0_p0.sdf

Formula	C₂₂H₁₇Cl₂F₃N₄O₂
MW	497.31
InChIKey	BLAJBUMIXJLMLB-LKKWALEMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.69
logP	7.0949
PSA	100.23
MR	122.261
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.5735
PM7_Total_Energy_ev	-6197.33704
PM7_Electronic_Energy_ev	-45872.07048
PM7_Dipole_Debye	3.29933
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.54
PM7_LUMO_Energy_ev	-1.442
PM7_COSMO_Area_square_ang	471.37
PM7_COSMO_Volue_cubic_ang	522.09
PM7_Electron_Affinity_ev	1.442
PM7_Ionization_Energy_ev	8.54
PM7_Energy_Gap_ev	7.098
PM7_Global_Hardness_ev	3.549
PM7_Global_Softness_ev	0.2817695125387433
PM7_Chemical_Potential_ev	-4.991
PM7_Electronigativity_ev	4.991
PM7_Back_Donation_Energy_ev	-0.88725
PM7_Electrophilicity_ev	3.5094506903353055
OPENEYE_Name	3,4-dichloro-~{N}-[4-guanidino-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]benzamide
SMILES	c1cc(c(cc1C(=O)Nc2ccc(c(c2)OCc3ccc(cc3)C(F)(F)F)NC(=N)N)Cl)Cl
Canonical_SMILES	NC(=N)Nc1ccc(cc1OCc1ccc(cc1)C(F)(F)F)NC(=O)c1ccc(c(c1)Cl)Cl
InChI	1/C22H17Cl2F3N4O2/c23-16-7-3-13(9-17(16)24)20(32)30-15-6-8-18(31-21(28)29)19(10-15)33-11-12-1-4-14(5-2-12)22(25,26)27/h1-10H,11H2,(H,30,32)(H4,28,29,31)/f/h28,30-31H,29H2
InChI_3D	1S/C22H17Cl2F3N4O2/c23-16-7-3-13(9-17(16)24)20(32)30-15-6-8-18(31-21(28)29)19(10-15)33-11-12-1-4-14(5-2-12)22(25,26)27/h1-10H,11H2,(H,30,32)(H4,28,29,31)
AuxInfo	1/1/N:2,3,1,4,5,6,8,7,9,10,21,12,11,13,14,17,18,15,16,19,20,22,32,33,29,30,31,23,24,25,26,27,28/E:(1,2)(4,5)(25,26,27)(28,29)/F:m/E:(1,2)(4,5)(25,26,27)/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFClClHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;d6;d1;;;s1d9;s2d3;s4d5;s6d10;s7;s10d15;s8;s9d17;s11;;s12;s13;w20;s20;s14s19;s15s20;d19;s16s21;s22;s22;s22;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s23;s24;s24;s25;s26;/rC:;1.7357,-3.0166,0;2.6032,-4.5192,0;.8652,-3.5192,0;1.7327,-5.0218,0;4.3323,.4912,0;5.1998,-.0063,0;-.8675,.4975,0;.8675,1.5027,0;3.4648,-1.0115,0;.8675,.4975,0;2.6003,-3.5192,0;.8592,-4.5244,0;3.4648,-.0063,0;5.1998,-1.0115,0;4.3323,-1.5192,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;6.9319,-1.0064,0;3.4663,-3.0192,0;-.0068,-5.0244,0;6.9289,-.0064,0;7.7994,-1.5038,0;2.5995,.495,0;6.0673,-1.5089,0;1.7313,-1.0038,0;4.3323,-2.5192,0;-.5068,-4.1583,0;.4932,-5.8904,0;-.8728,-5.5244,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;1.7364,-2.5166,0;3.0366,-4.7686,0;.4329,-3.268,0;1.7341,-5.5218,0;4.3323,.9912,0;5.6325,.2444,0;-1.3001,.2469,0;1.3012,1.7514,0;3.0311,-1.2602,0;3.7163,-3.4522,0;3.2163,-2.5862,0;7.3612,.2449,0;8.2317,-1.2525,0;7.8009,-2.0038,0;2.6003,.995,0;6.0688,-2.0089,0;
Duplicates	CHEMBL5192825_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192825_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192825_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192825_s0_p0.sdf