CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199385 (2542342)

Formula C₂₁H₁₉ClF₃N₃O

MW 421.85

InChIKey BRJGJLXEUHAAPN-LELJVTLKNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.43

logP 5.3298

PSA 46.39

MR 108.421

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.55849

PM7_Total_Energy_ev -5353.52029

PM7_Electronic_Energy_ev -43399.167

PM7_Dipole_Debye 3.14903

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.409

PM7_LUMO_Energy_ev -1.138

PM7_COSMO_Area_square_ang 350.91

PM7_COSMO_Volue_cubic_ang 493.35

PM7_Electron_Affinity_ev 1.138

PM7_Ionization_Energy_ev 8.409

PM7_Energy_Gap_ev 7.271

PM7_Global_Hardness_ev 3.6355

PM7_Global_Softness_ev 0.2750653280154037

PM7_Chemical_Potential_ev -4.7735

PM7_Electronigativity_ev 4.7735

PM7_Back_Donation_Energy_ev -0.908875

PM7_Electrophilicity_ev 3.1338608513271904

OPENEYE_Name ~{N}-[2-[(~{E})-[4-chloro-3-(trifluoromethyl)phenyl]methyleneamino]ethyl]-3-indol-1-yl-propanamide

SMILES c1ccc2c(c1)ccn2CCC(=O)NCCN=Cc3ccc(c(c3)C(F)(F)F)Cl

Canonical_SMILES O=C(CCn1ccc2c1cccc2)NCC/N=C/c1ccc(c(c1)C(F)(F)F)Cl

InChI 1/C21H19ClF3N3O/c22-18-6-5-15(13-17(18)21(23,24)25)14-26-9-10-27-20(29)8-12-28-11-7-16-3-1-2-4-19(16)28/h1-7,11,13-14H,8-10,12H2,(H,27,29)/f/h27H

InChI_3D 1S/C21H19ClF3N3O/c22-18-6-5-15(13-17(18)21(23,24)25)14-26-9-10-27-20(29)8-12-28-11-7-16-3-1-2-4-19(16)28/h1-7,11,13-14H,8-10,12H2,(H,27,29)/b26-14+

AuxInfo 1/1/N:1,2,3,5,4,6,7,17,18,20,9,19,8,15,11,10,12,14,13,16,21,29,26,27,28,22,24,23,25/E:(23,24,25)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNOFFFClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;d3s7;s4d8;s8;d5s10;s6d12;s11;;s16;;s17;s18;s12;w15s18;s9s13s19;s16s20;d16;s21;s21;s21;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s17;s17;s18;s18;s19;s19;s20;s20;s24;/rC:;0,1.0058,0;.868,-.4978,0;2.8472,10.2018,0;.868,1.5138,0;3.1579,11.1578,0;2.6938,-.3125,0;4.4973,9.6657,0;3.2858,.5023,0;1.736,-.0012,0;3.5186,9.4606,0;4.8079,10.6217,0;1.736,1.0058,0;4.1398,11.3726,0;3.2096,8.5095,0;3.6208,4.1701,0;3.3118,3.219,0;3.5697,6.8153,0;3.0028,2.268,0;3.2607,5.8643,0;5.7867,10.8267,0;3.8787,7.7664,0;2.6938,1.3169,0;2.9517,4.9132,0;4.599,4.378,0;5.5817,11.8055,0;5.9917,9.848,0;6.7655,11.0318,0;4.4488,12.3237,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;2.3583,10.0971,0;.868,2.0138,0;2.8222,11.5284,0;2.8483,-.788,0;4.8314,9.2936,0;3.7858,.5023,0;2.7205,8.4056,0;3.7873,3.0645,0;2.8363,3.3735,0;3.0942,6.9698,0;4.0452,6.6608,0;3.4783,2.1135,0;2.5273,2.4225,0;3.7362,5.7098,0;2.7852,6.0188,0;2.4626,4.8093,0;

Duplicates CHEMBL5199385

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199385.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199385.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199385.sdf

Formula	C₂₁H₁₉ClF₃N₃O
MW	421.85
InChIKey	BRJGJLXEUHAAPN-LELJVTLKNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.43
logP	5.3298
PSA	46.39
MR	108.421
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.55849
PM7_Total_Energy_ev	-5353.52029
PM7_Electronic_Energy_ev	-43399.167
PM7_Dipole_Debye	3.14903
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.409
PM7_LUMO_Energy_ev	-1.138
PM7_COSMO_Area_square_ang	350.91
PM7_COSMO_Volue_cubic_ang	493.35
PM7_Electron_Affinity_ev	1.138
PM7_Ionization_Energy_ev	8.409
PM7_Energy_Gap_ev	7.271
PM7_Global_Hardness_ev	3.6355
PM7_Global_Softness_ev	0.2750653280154037
PM7_Chemical_Potential_ev	-4.7735
PM7_Electronigativity_ev	4.7735
PM7_Back_Donation_Energy_ev	-0.908875
PM7_Electrophilicity_ev	3.1338608513271904
OPENEYE_Name	~{N}-[2-[(~{E})-[4-chloro-3-(trifluoromethyl)phenyl]methyleneamino]ethyl]-3-indol-1-yl-propanamide
SMILES	c1ccc2c(c1)ccn2CCC(=O)NCCN=Cc3ccc(c(c3)C(F)(F)F)Cl
Canonical_SMILES	O=C(CCn1ccc2c1cccc2)NCC/N=C/c1ccc(c(c1)C(F)(F)F)Cl
InChI	1/C21H19ClF3N3O/c22-18-6-5-15(13-17(18)21(23,24)25)14-26-9-10-27-20(29)8-12-28-11-7-16-3-1-2-4-19(16)28/h1-7,11,13-14H,8-10,12H2,(H,27,29)/f/h27H
InChI_3D	1S/C21H19ClF3N3O/c22-18-6-5-15(13-17(18)21(23,24)25)14-26-9-10-27-20(29)8-12-28-11-7-16-3-1-2-4-19(16)28/h1-7,11,13-14H,8-10,12H2,(H,27,29)/b26-14+
AuxInfo	1/1/N:1,2,3,5,4,6,7,17,18,20,9,19,8,15,11,10,12,14,13,16,21,29,26,27,28,22,24,23,25/E:(23,24,25)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNOFFFClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;d3s7;s4d8;s8;d5s10;s6d12;s11;;s16;;s17;s18;s12;w15s18;s9s13s19;s16s20;d16;s21;s21;s21;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s17;s17;s18;s18;s19;s19;s20;s20;s24;/rC:;0,1.0058,0;.868,-.4978,0;2.8472,10.2018,0;.868,1.5138,0;3.1579,11.1578,0;2.6938,-.3125,0;4.4973,9.6657,0;3.2858,.5023,0;1.736,-.0012,0;3.5186,9.4606,0;4.8079,10.6217,0;1.736,1.0058,0;4.1398,11.3726,0;3.2096,8.5095,0;3.6208,4.1701,0;3.3118,3.219,0;3.5697,6.8153,0;3.0028,2.268,0;3.2607,5.8643,0;5.7867,10.8267,0;3.8787,7.7664,0;2.6938,1.3169,0;2.9517,4.9132,0;4.599,4.378,0;5.5817,11.8055,0;5.9917,9.848,0;6.7655,11.0318,0;4.4488,12.3237,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;2.3583,10.0971,0;.868,2.0138,0;2.8222,11.5284,0;2.8483,-.788,0;4.8314,9.2936,0;3.7858,.5023,0;2.7205,8.4056,0;3.7873,3.0645,0;2.8363,3.3735,0;3.0942,6.9698,0;4.0452,6.6608,0;3.4783,2.1135,0;2.5273,2.4225,0;3.7362,5.7098,0;2.7852,6.0188,0;2.4626,4.8093,0;
Duplicates	CHEMBL5199385
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199385.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199385.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199385.sdf