CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191551_p0 (2533885)

Formula C₂₁H₂₄F₃N₃O

MW 391.44

InChIKey XCLRCDDWVSWDMJ-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.68

logP 3.9623

PSA 35.58

MR 111.133

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.01002

PM7_Total_Energy_ev -5154.52982

PM7_Electronic_Energy_ev -39194.05242

PM7_Dipole_Debye 3.41747

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.64

PM7_LUMO_Energy_ev -0.671

PM7_COSMO_Area_square_ang 398.07

PM7_COSMO_Volue_cubic_ang 459.17

PM7_Electron_Affinity_ev 0.671

PM7_Ionization_Energy_ev 8.64

PM7_Energy_Gap_ev 7.969

PM7_Global_Hardness_ev 3.9845

PM7_Global_Softness_ev 0.25097251850922325

PM7_Chemical_Potential_ev -4.6555

PM7_Electronigativity_ev 4.6555

PM7_Back_Donation_Energy_ev -0.996125

PM7_Electrophilicity_ev 2.7197490588530555

OPENEYE_Name 4-methyl-~{N}-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

SMILES c1cc(ccc1C(=O)Nc2ccc(c(c2)C(F)(F)F)CN3CCN(CC3)C)C

Canonical_SMILES CN1CCN(CC1)Cc1ccc(cc1C(F)(F)F)NC(=O)c1ccc(cc1)C

InChI 1/C21H24F3N3O/c1-15-3-5-16(6-4-15)20(28)25-18-8-7-17(19(13-18)21(22,23)24)14-27-11-9-26(2)10-12-27/h3-8,13H,9-12,14H2,1-2H3,(H,25,28)/f/h25H

InChI_3D 1S/C21H24F3N3O/c1-15-3-5-16(6-4-15)20(28)25-18-8-7-17(19(13-18)21(22,23)24)14-27-11-9-26(2)10-12-27/h3-8,13H,9-12,14H2,1-2H3,(H,25,28)

AuxInfo 1/1/N:18,19,3,4,1,2,5,6,14,15,16,17,7,20,9,8,10,12,11,13,21,26,27,28,24,22,23,25/E:(3,4)(5,6)(9,10)(11,12)(22,23,24)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5;s7d10;s6d7;s8;;;s14;s15;s9;;s10;s11;s14s15s19;s16s17s20;s12s13;d13;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s24;/rC:.8689,9.2705,0;-.8661,9.2705,0;.8689,10.2757,0;-.8661,10.2757,0;-.0001,4.7601,0;-.0001,5.7653,0;1.7349,5.7653,0;.0014,8.773,0;.0014,10.7834,0;.8674,4.2626,0;1.7349,4.7601,0;.8674,6.273,0;.0014,7.773,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.0014,11.7834,0;.8674,-1.4976,0;.8674,2.5126,0;2.6002,4.2588,0;.8674,-.4976,0;.8674,1.5126,0;.8674,7.273,0;-.8646,7.273,0;3.1015,5.1241,0;2.0989,3.3935,0;3.4655,3.7576,0;1.3015,9.0199,0;-1.2988,9.0199,0;1.3026,10.5244,0;-1.2999,10.5244,0;-.4327,4.5095,0;-.4338,6.014,0;2.1686,6.014,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-.4986,11.7834,0;.5014,11.7834,0;.0014,12.2834,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;1.3004,7.523,0;

Duplicates CHEMBL5191551_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191551_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191551_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191551_p0.sdf

Formula	C₂₁H₂₄F₃N₃O
MW	391.44
InChIKey	XCLRCDDWVSWDMJ-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.68
logP	3.9623
PSA	35.58
MR	111.133
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.01002
PM7_Total_Energy_ev	-5154.52982
PM7_Electronic_Energy_ev	-39194.05242
PM7_Dipole_Debye	3.41747
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.64
PM7_LUMO_Energy_ev	-0.671
PM7_COSMO_Area_square_ang	398.07
PM7_COSMO_Volue_cubic_ang	459.17
PM7_Electron_Affinity_ev	0.671
PM7_Ionization_Energy_ev	8.64
PM7_Energy_Gap_ev	7.969
PM7_Global_Hardness_ev	3.9845
PM7_Global_Softness_ev	0.25097251850922325
PM7_Chemical_Potential_ev	-4.6555
PM7_Electronigativity_ev	4.6555
PM7_Back_Donation_Energy_ev	-0.996125
PM7_Electrophilicity_ev	2.7197490588530555
OPENEYE_Name	4-methyl-~{N}-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILES	c1cc(ccc1C(=O)Nc2ccc(c(c2)C(F)(F)F)CN3CCN(CC3)C)C
Canonical_SMILES	CN1CCN(CC1)Cc1ccc(cc1C(F)(F)F)NC(=O)c1ccc(cc1)C
InChI	1/C21H24F3N3O/c1-15-3-5-16(6-4-15)20(28)25-18-8-7-17(19(13-18)21(22,23)24)14-27-11-9-26(2)10-12-27/h3-8,13H,9-12,14H2,1-2H3,(H,25,28)/f/h25H
InChI_3D	1S/C21H24F3N3O/c1-15-3-5-16(6-4-15)20(28)25-18-8-7-17(19(13-18)21(22,23)24)14-27-11-9-26(2)10-12-27/h3-8,13H,9-12,14H2,1-2H3,(H,25,28)
AuxInfo	1/1/N:18,19,3,4,1,2,5,6,14,15,16,17,7,20,9,8,10,12,11,13,21,26,27,28,24,22,23,25/E:(3,4)(5,6)(9,10)(11,12)(22,23,24)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5;s7d10;s6d7;s8;;;s14;s15;s9;;s10;s11;s14s15s19;s16s17s20;s12s13;d13;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s24;/rC:.8689,9.2705,0;-.8661,9.2705,0;.8689,10.2757,0;-.8661,10.2757,0;-.0001,4.7601,0;-.0001,5.7653,0;1.7349,5.7653,0;.0014,8.773,0;.0014,10.7834,0;.8674,4.2626,0;1.7349,4.7601,0;.8674,6.273,0;.0014,7.773,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.0014,11.7834,0;.8674,-1.4976,0;.8674,2.5126,0;2.6002,4.2588,0;.8674,-.4976,0;.8674,1.5126,0;.8674,7.273,0;-.8646,7.273,0;3.1015,5.1241,0;2.0989,3.3935,0;3.4655,3.7576,0;1.3015,9.0199,0;-1.2988,9.0199,0;1.3026,10.5244,0;-1.2999,10.5244,0;-.4327,4.5095,0;-.4338,6.014,0;2.1686,6.014,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-.4986,11.7834,0;.5014,11.7834,0;.0014,12.2834,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;1.3004,7.523,0;
Duplicates	CHEMBL5191551_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191551_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191551_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191551_p0.sdf