CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105454_p0 (5658)

Formula C₂₃H₂₆F₃N₃O

MW 417.48

InChIKey MHVPLSWUUSVXMG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 3.7416

PSA 26.79

MR 121.282

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.97634

PM7_Total_Energy_ev -5426.94421

PM7_Electronic_Energy_ev -42160.35225

PM7_Dipole_Debye 4.06147

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.682

PM7_LUMO_Energy_ev -0.658

PM7_COSMO_Area_square_ang 425.06

PM7_COSMO_Volue_cubic_ang 496.36

PM7_Electron_Affinity_ev 0.658

PM7_Ionization_Energy_ev 8.682

PM7_Energy_Gap_ev 8.024

PM7_Global_Hardness_ev 4.012

PM7_Global_Softness_ev 0.24925224327018944

PM7_Chemical_Potential_ev -4.67

PM7_Electronigativity_ev 4.67

PM7_Back_Donation_Energy_ev -1.003

PM7_Electrophilicity_ev 2.717958624127617

OPENEYE_Name 1-[(2~{R})-2-methylindolin-1-yl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone

SMILES c1ccc2c(c1)CC(N2C(=O)CN3CCN(CC3)Cc4ccc(cc4)C(F)(F)F)C

Canonical_SMILES O=C(N1[C@H](C)Cc2c1cccc2)CN1CCN(CC1)Cc1ccc(cc1)C(F)(F)F

InChI 1/C23H26F3N3O/c1-17-14-19-4-2-3-5-21(19)29(17)22(30)16-28-12-10-27(11-13-28)15-18-6-8-20(9-7-18)23(24,25)26/h2-9,17H,10-16H2,1H3

InChI_3D 1S/C23H26F3N3O/c1-17-14-19-4-2-3-5-21(19)29(17)22(30)16-28-12-10-27(11-13-28)15-18-6-8-20(9-7-18)23(24,25)26/h2-9,17H,10-16H2,1H3/t17-/m1/s1

AuxInfo 1/0/N:20,1,2,3,8,4,5,6,7,15,16,17,18,14,21,22,19,10,9,11,12,13,23,28,29,30,25,26,24,27/E:(6,7)(8,9)(10,11)(12,13)(24,25,26)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;;s9;;;s15;s16;s14;s19;s10;s13;s11;s12s13s19;s15s16s21;s17s18s22;d13;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;/rC:;0,1.0058,0;.868,-.4978,0;-.4753,8.3978,0;-1.7647,7.2369,0;-1.1479,9.1448,0;-2.4373,7.9839,0;.868,1.5138,0;1.736,-.0012,0;-.7871,7.4477,0;-2.1323,8.9417,0;1.736,1.0058,0;3.2346,2.9813,0;2.6938,-.3125,0;.2395,5.0112,0;1.5287,6.172,0;.9121,4.2643,0;2.2013,5.4251,0;3.2858,.5023,0;4.0289,1.1715,0;-.118,6.7045,0;2.5654,3.7244,0;-2.8015,9.6848,0;2.6938,1.3169,0;.5512,5.9614,0;1.8963,4.4675,0;4.2127,3.1892,0;-2.0583,10.3539,0;-3.5446,9.0157,0;-3.4706,10.4279,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.0139,8.5011,0;-1.9185,6.7611,0;-.992,9.6199,0;-2.9261,7.8785,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;-.2015,5.2467,0;-.0686,4.6175,0;1.9525,6.4374,0;1.3406,6.6353,0;.4876,4.0001,0;1.0976,3.8,0;2.6437,5.1921,0;2.5084,5.8197,0;3.6574,.1677,0;4.3635,.7999,0;3.6943,1.543,0;4.4004,1.5061,0;-.4895,6.3699,0;.2536,7.0391,0;2.937,4.059,0;2.1939,3.3898,0;

Duplicates CHEMBL105454_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105454_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105454_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105454_p0.sdf

Formula	C₂₃H₂₆F₃N₃O
MW	417.48
InChIKey	MHVPLSWUUSVXMG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	3.7416
PSA	26.79
MR	121.282
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.97634
PM7_Total_Energy_ev	-5426.94421
PM7_Electronic_Energy_ev	-42160.35225
PM7_Dipole_Debye	4.06147
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.682
PM7_LUMO_Energy_ev	-0.658
PM7_COSMO_Area_square_ang	425.06
PM7_COSMO_Volue_cubic_ang	496.36
PM7_Electron_Affinity_ev	0.658
PM7_Ionization_Energy_ev	8.682
PM7_Energy_Gap_ev	8.024
PM7_Global_Hardness_ev	4.012
PM7_Global_Softness_ev	0.24925224327018944
PM7_Chemical_Potential_ev	-4.67
PM7_Electronigativity_ev	4.67
PM7_Back_Donation_Energy_ev	-1.003
PM7_Electrophilicity_ev	2.717958624127617
OPENEYE_Name	1-[(2~{R})-2-methylindolin-1-yl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
SMILES	c1ccc2c(c1)CC(N2C(=O)CN3CCN(CC3)Cc4ccc(cc4)C(F)(F)F)C
Canonical_SMILES	O=C(N1[C@H](C)Cc2c1cccc2)CN1CCN(CC1)Cc1ccc(cc1)C(F)(F)F
InChI	1/C23H26F3N3O/c1-17-14-19-4-2-3-5-21(19)29(17)22(30)16-28-12-10-27(11-13-28)15-18-6-8-20(9-7-18)23(24,25)26/h2-9,17H,10-16H2,1H3
InChI_3D	1S/C23H26F3N3O/c1-17-14-19-4-2-3-5-21(19)29(17)22(30)16-28-12-10-27(11-13-28)15-18-6-8-20(9-7-18)23(24,25)26/h2-9,17H,10-16H2,1H3/t17-/m1/s1
AuxInfo	1/0/N:20,1,2,3,8,4,5,6,7,15,16,17,18,14,21,22,19,10,9,11,12,13,23,28,29,30,25,26,24,27/E:(6,7)(8,9)(10,11)(12,13)(24,25,26)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;;s9;;;s15;s16;s14;s19;s10;s13;s11;s12s13s19;s15s16s21;s17s18s22;d13;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;/rC:;0,1.0058,0;.868,-.4978,0;-.4753,8.3978,0;-1.7647,7.2369,0;-1.1479,9.1448,0;-2.4373,7.9839,0;.868,1.5138,0;1.736,-.0012,0;-.7871,7.4477,0;-2.1323,8.9417,0;1.736,1.0058,0;3.2346,2.9813,0;2.6938,-.3125,0;.2395,5.0112,0;1.5287,6.172,0;.9121,4.2643,0;2.2013,5.4251,0;3.2858,.5023,0;4.0289,1.1715,0;-.118,6.7045,0;2.5654,3.7244,0;-2.8015,9.6848,0;2.6938,1.3169,0;.5512,5.9614,0;1.8963,4.4675,0;4.2127,3.1892,0;-2.0583,10.3539,0;-3.5446,9.0157,0;-3.4706,10.4279,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.0139,8.5011,0;-1.9185,6.7611,0;-.992,9.6199,0;-2.9261,7.8785,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;-.2015,5.2467,0;-.0686,4.6175,0;1.9525,6.4374,0;1.3406,6.6353,0;.4876,4.0001,0;1.0976,3.8,0;2.6437,5.1921,0;2.5084,5.8197,0;3.6574,.1677,0;4.3635,.7999,0;3.6943,1.543,0;4.4004,1.5061,0;-.4895,6.3699,0;.2536,7.0391,0;2.937,4.059,0;2.1939,3.3898,0;
Duplicates	CHEMBL105454_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105454_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105454_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105454_p0.sdf