CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191551_p7 (2533886)

Formula C₂₁H₂₅F₃N₃O

MW 392.45

InChIKey XCLRCDDWVSWDMJ-UTKIIBARNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.68

logP 4.1765

PSA 36.78

MR 112.096

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.23531

PM7_Total_Energy_ev -5161.63994

PM7_Electronic_Energy_ev -39596.9929

PM7_Dipole_Debye 11.00775

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.732

PM7_LUMO_Energy_ev -4.088

PM7_COSMO_Area_square_ang 401.5

PM7_COSMO_Volue_cubic_ang 460.49

PM7_Electron_Affinity_ev 4.088

PM7_Ionization_Energy_ev 11.732

PM7_Energy_Gap_ev 7.644

PM7_Global_Hardness_ev 3.822

PM7_Global_Softness_ev 0.2616431187859759

PM7_Chemical_Potential_ev -7.91

PM7_Electronigativity_ev 7.91

PM7_Back_Donation_Energy_ev -0.9555

PM7_Electrophilicity_ev 8.185256410256411

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

SMILES c1cc(ccc1C(=O)Nc2ccc(c(c2)C(F)(F)F)C[NH+]3CCN(CC3)C)C

Canonical_SMILES CN1CC[NH+](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)/p+1/fC21H25F3N3O/h25,27H/q+1

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)/p+1

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:53nCCCCCCCCCCCCCCCCCCCCCNN+NOFFFHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:-5.9397,6.9026,0;-4.6128,8.0204,0;-6.5873,7.6714,0;-5.2604,8.7892,0;-2.3715,4.011,0;-3.0191,4.7798,0;-1.6922,5.8976,0;-4.9557,7.081,0;-6.251,8.6186,0;-1.3875,4.1894,0;-1.0446,5.1288,0;-2.6827,5.727,0;-4.3115,6.3162,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-6.8952,9.3834,0;.8674,-1.4976,0;-.2601,2.851,0;-.0598,5.3029,0;.8674,-.4976,0;.8674,1.5126,0;-3.327,6.4918,0;-4.6517,5.3759,0;-.234,6.2876,0;.1143,4.3182,0;.9249,5.477,0;-6.1091,6.4322,0;-4.1204,8.1075,0;-7.0793,7.5822,0;-5.0889,9.2589,0;-2.5409,3.5406,0;-3.5111,4.6906,0;-1.5207,6.3673,0;-.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;-7.2776,9.0613,0;-6.5128,9.7055,0;-7.2174,9.7658,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;-3.1569,6.962,0;1.1895,1.895,0;

Duplicates CHEMBL5191551_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191551_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191551_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191551_p7.sdf

Formula	C₂₁H₂₅F₃N₃O
MW	392.45
InChIKey	XCLRCDDWVSWDMJ-UTKIIBARNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.68
logP	4.1765
PSA	36.78
MR	112.096
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.23531
PM7_Total_Energy_ev	-5161.63994
PM7_Electronic_Energy_ev	-39596.9929
PM7_Dipole_Debye	11.00775
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.732
PM7_LUMO_Energy_ev	-4.088
PM7_COSMO_Area_square_ang	401.5
PM7_COSMO_Volue_cubic_ang	460.49
PM7_Electron_Affinity_ev	4.088
PM7_Ionization_Energy_ev	11.732
PM7_Energy_Gap_ev	7.644
PM7_Global_Hardness_ev	3.822
PM7_Global_Softness_ev	0.2616431187859759
PM7_Chemical_Potential_ev	-7.91
PM7_Electronigativity_ev	7.91
PM7_Back_Donation_Energy_ev	-0.9555
PM7_Electrophilicity_ev	8.185256410256411
OPENEYE_Name	4-methyl-~{N}-[4-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILES	c1cc(ccc1C(=O)Nc2ccc(c(c2)C(F)(F)F)C[NH+]3CCN(CC3)C)C
Canonical_SMILES	CN1CC[NH+](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)/p+1/fC21H25F3N3O/h25,27H/q+1
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)/p+1
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:53nCCCCCCCCCCCCCCCCCCCCCNN+NOFFFHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:-5.9397,6.9026,0;-4.6128,8.0204,0;-6.5873,7.6714,0;-5.2604,8.7892,0;-2.3715,4.011,0;-3.0191,4.7798,0;-1.6922,5.8976,0;-4.9557,7.081,0;-6.251,8.6186,0;-1.3875,4.1894,0;-1.0446,5.1288,0;-2.6827,5.727,0;-4.3115,6.3162,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-6.8952,9.3834,0;.8674,-1.4976,0;-.2601,2.851,0;-.0598,5.3029,0;.8674,-.4976,0;.8674,1.5126,0;-3.327,6.4918,0;-4.6517,5.3759,0;-.234,6.2876,0;.1143,4.3182,0;.9249,5.477,0;-6.1091,6.4322,0;-4.1204,8.1075,0;-7.0793,7.5822,0;-5.0889,9.2589,0;-2.5409,3.5406,0;-3.5111,4.6906,0;-1.5207,6.3673,0;-.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;-7.2776,9.0613,0;-6.5128,9.7055,0;-7.2174,9.7658,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;-3.1569,6.962,0;1.1895,1.895,0;
Duplicates	CHEMBL5191551_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191551_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191551_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191551_p7.sdf