CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105601_p0 (5800)

Formula C₂₂H₂₆FN₃O

MW 367.47

InChIKey IFIIHJSXBMXLER-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 56

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 2.88

logP 2.8619

PSA 26.79

MR 116.238

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.62955

PM7_Total_Energy_ev -4372.02128

PM7_Electronic_Energy_ev -35265.28576

PM7_Dipole_Debye 5.14135

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.636

PM7_LUMO_Energy_ev -0.161

PM7_COSMO_Area_square_ang 392.77

PM7_COSMO_Volue_cubic_ang 457.6

PM7_Electron_Affinity_ev 0.161

PM7_Ionization_Energy_ev 8.636

PM7_Energy_Gap_ev 8.475

PM7_Global_Hardness_ev 4.2375

PM7_Global_Softness_ev 0.2359882005899705

PM7_Chemical_Potential_ev -4.3985

PM7_Electronigativity_ev 4.3985

PM7_Back_Donation_Energy_ev -1.059375

PM7_Electrophilicity_ev 2.2828085250737464

OPENEYE_Name 2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1-[(2~{R})-2-methylindolin-1-yl]ethanone

SMILES c1ccc2c(c1)CC(N2C(=O)CN3CCN(CC3)Cc4cccc(c4)F)C

Canonical_SMILES Fc1cccc(c1)CN1CCN(CC1)CC(=O)N1[C@H](C)Cc2c1cccc2

InChI 1/C22H26FN3O/c1-17-13-19-6-2-3-8-21(19)26(17)22(27)16-25-11-9-24(10-12-25)15-18-5-4-7-20(23)14-18/h2-8,14,17H,9-13,15-16H2,1H3

InChI_3D 1S/C22H26FN3O/c1-17-13-19-6-2-3-8-21(19)26(17)22(27)16-25-11-9-24(10-12-25)15-18-5-4-7-20(23)14-18/h2-8,14,17H,9-13,15-16H2,1H3/t17-/m1/s1

AuxInfo 1/0/N:20,1,2,3,5,4,7,6,15,16,17,18,14,8,21,22,19,10,9,12,11,13,27,24,25,23,26/E:(9,10)(11,12)/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;s5d8;d6s9;d7s8;;s9;;;s15;s16;s14;s19;s10;s13;s11s13s19;s15s16s21;s17s18s22;d13;s12;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;-1.1454,9.1453,0;.868,-.4978,0;-.4795,8.3992,0;.868,1.5138,0;-2.1289,8.9377,0;-1.7706,7.2401,0;1.736,-.0012,0;-.7871,7.4477,0;1.736,1.0058,0;-2.4465,7.984,0;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;2.6938,1.3169,0;.5512,5.9614,0;1.8963,4.4675,0;4.2127,3.1892,0;-3.425,7.7775,0;-.4327,-.2506,0;-.4337,1.2545,0;-.9895,9.6203,0;.8677,-.9978,0;.0098,8.5024,0;.868,2.0138,0;-2.4619,9.3107,0;-1.9244,6.7643,0;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 CHEMBL105601_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105601_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105601_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105601_p0.sdf

Formula	C₂₂H₂₆FN₃O
MW	367.47
InChIKey	IFIIHJSXBMXLER-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	56
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	2.88
logP	2.8619
PSA	26.79
MR	116.238
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.62955
PM7_Total_Energy_ev	-4372.02128
PM7_Electronic_Energy_ev	-35265.28576
PM7_Dipole_Debye	5.14135
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.636
PM7_LUMO_Energy_ev	-0.161
PM7_COSMO_Area_square_ang	392.77
PM7_COSMO_Volue_cubic_ang	457.6
PM7_Electron_Affinity_ev	0.161
PM7_Ionization_Energy_ev	8.636
PM7_Energy_Gap_ev	8.475
PM7_Global_Hardness_ev	4.2375
PM7_Global_Softness_ev	0.2359882005899705
PM7_Chemical_Potential_ev	-4.3985
PM7_Electronigativity_ev	4.3985
PM7_Back_Donation_Energy_ev	-1.059375
PM7_Electrophilicity_ev	2.2828085250737464
OPENEYE_Name	2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1-[(2~{R})-2-methylindolin-1-yl]ethanone
SMILES	c1ccc2c(c1)CC(N2C(=O)CN3CCN(CC3)Cc4cccc(c4)F)C
Canonical_SMILES	Fc1cccc(c1)CN1CCN(CC1)CC(=O)N1[C@H](C)Cc2c1cccc2
InChI	1/C22H26FN3O/c1-17-13-19-6-2-3-8-21(19)26(17)22(27)16-25-11-9-24(10-12-25)15-18-5-4-7-20(23)14-18/h2-8,14,17H,9-13,15-16H2,1H3
InChI_3D	1S/C22H26FN3O/c1-17-13-19-6-2-3-8-21(19)26(17)22(27)16-25-11-9-24(10-12-25)15-18-5-4-7-20(23)14-18/h2-8,14,17H,9-13,15-16H2,1H3/t17-/m1/s1
AuxInfo	1/0/N:20,1,2,3,5,4,7,6,15,16,17,18,14,8,21,22,19,10,9,12,11,13,27,24,25,23,26/E:(9,10)(11,12)/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;s5d8;d6s9;d7s8;;s9;;;s15;s16;s14;s19;s10;s13;s11s13s19;s15s16s21;s17s18s22;d13;s12;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;-1.1454,9.1453,0;.868,-.4978,0;-.4795,8.3992,0;.868,1.5138,0;-2.1289,8.9377,0;-1.7706,7.2401,0;1.736,-.0012,0;-.7871,7.4477,0;1.736,1.0058,0;-2.4465,7.984,0;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;2.6938,1.3169,0;.5512,5.9614,0;1.8963,4.4675,0;4.2127,3.1892,0;-3.425,7.7775,0;-.4327,-.2506,0;-.4337,1.2545,0;-.9895,9.6203,0;.8677,-.9978,0;.0098,8.5024,0;.868,2.0138,0;-2.4619,9.3107,0;-1.9244,6.7643,0;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	CHEMBL105601_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105601_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105601_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105601_p0.sdf