CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196564_s0_p0 (2539365)

Formula C₂₄H₂₈F₃N₃O₂S

MW 479.56

InChIKey CYKMLEAXZTXYLL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 5.7674

PSA 69.82

MR 127.958

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.64324

PM7_Total_Energy_ev -6048.1114

PM7_Electronic_Energy_ev -52119.78269

PM7_Dipole_Debye 7.12998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.96

PM7_LUMO_Energy_ev -1.167

PM7_COSMO_Area_square_ang 446.1

PM7_COSMO_Volue_cubic_ang 560.63

PM7_Electron_Affinity_ev 1.167

PM7_Ionization_Energy_ev 8.96

PM7_Energy_Gap_ev 7.793

PM7_Global_Hardness_ev 3.8965

PM7_Global_Softness_ev 0.25664057487488773

PM7_Chemical_Potential_ev -5.0635

PM7_Electronigativity_ev 5.0635

PM7_Back_Donation_Energy_ev -0.974125

PM7_Electrophilicity_ev 3.290007987937893

OPENEYE_Name (1~{R},2~{S})-~{N}-(4-piperidylmethyl)-2-[(1~{S})-1-[3-(trifluoromethyl)phenyl]sulfonylindolin-5-yl]cyclopropanamine

SMILES c1cc(cc(c1)S(=O)(=O)N2c3ccc(cc3CC2)C4CC4NCC5CCNCC5)C(F)(F)F

Canonical_SMILES O=S(=O)(N1CCc2c1ccc(c2)[C@@H]1C[C@H]1NCC1CCNCC1)c1cccc(c1)C(F)(F)F

InChI 1/C24H28F3N3O2S/c25-24(26,27)19-2-1-3-20(13-19)33(31,32)30-11-8-18-12-17(4-5-23(18)30)21-14-22(21)29-15-16-6-9-28-10-7-16/h1-5,12-13,16,21-22,28-29H,6-11,14-15H2

InChI_3D 1S/C24H28F3N3O2S/c25-24(26,27)19-2-1-3-20(13-19)33(31,32)30-11-8-18-12-17(4-5-23(18)30)21-14-22(21)29-15-16-6-9-28-10-7-16/h1-5,12-13,16,21-22,28-29H,6-11,14-15H2/t21-,22+/m0/s1

AuxInfo 1/0/N:1,3,5,2,4,14,15,13,18,19,17,6,7,16,23,21,8,9,10,12,20,22,11,24,30,31,32,25,27,26,28,29,33/E:(6,7)(9,10)(25,26,27)(31,32)/CRV:33.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2d6;s6;s3d7;s4d9;d5s7;s9;;;;s13;s14;s15;s8s16;s14s15;s16s20;s21;s10;s18s19;s11s17;s22s23;;;s24;s24;s24;s12s26d28d29;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s25;s27;/rC:4.6043,4.3898,0;0,1.0058,0;3.933,5.131,0;.868,1.5138,0;4.2937,3.4338,0;.868,-.4978,0;2.6436,3.9699,0;;1.736,-.0012,0;2.9543,4.9259,0;1.736,1.0058,0;3.3118,3.219,0;2.6938,-.3125,0;-2.6901,4.0767,0;-4.0174,2.9593,0;-2.4987,-1.053,0;3.2858,.5023,0;-3.3374,4.8457,0;-4.6647,3.7284,0;-1.5143,-.8772,0;-3.0334,3.1374,0;-2.1591,-.1104,0;-3.0289,1.3874,0;2.2862,5.67,0;-4.328,4.6754,0;2.6938,1.3169,0;-3.0264,.3874,0;3.9539,1.959,0;2.0517,2.577,0;1.5421,5.002,0;3.0303,6.3381,0;1.6181,6.4142,0;3.0028,2.268,0;5.0933,4.4945,0;-.4337,1.2545,0;4.0875,5.6066,0;.868,2.0138,0;4.6294,3.0632,0;.8677,-.9978,0;2.1543,3.8674,0;3.1268,-.5625,0;2.4904,-.7693,0;-2.2571,3.8265,0;-2.3689,4.4599,0;-4.4498,2.7083,0;-3.8448,2.4901,0;-2.4974,-1.553,0;-2.9914,-.9676,0;3.6573,.8369,0;3.6574,.1677,0;-2.9043,5.0955,0;-3.5073,5.3159,0;-5.0991,3.976,0;-4.9848,3.3442,0;-1.3424,-1.3467,0;-2.5409,3.0509,0;-1.8384,.2732,0;-3.5289,1.3861,0;-2.5289,1.3887,0;-4.65,5.0579,0;-3.4588,.1363,0;

Duplicates CHEMBL5196564_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196564_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196564_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196564_s0_p0.sdf

Formula	C₂₄H₂₈F₃N₃O₂S
MW	479.56
InChIKey	CYKMLEAXZTXYLL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	5.7674
PSA	69.82
MR	127.958
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.64324
PM7_Total_Energy_ev	-6048.1114
PM7_Electronic_Energy_ev	-52119.78269
PM7_Dipole_Debye	7.12998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.96
PM7_LUMO_Energy_ev	-1.167
PM7_COSMO_Area_square_ang	446.1
PM7_COSMO_Volue_cubic_ang	560.63
PM7_Electron_Affinity_ev	1.167
PM7_Ionization_Energy_ev	8.96
PM7_Energy_Gap_ev	7.793
PM7_Global_Hardness_ev	3.8965
PM7_Global_Softness_ev	0.25664057487488773
PM7_Chemical_Potential_ev	-5.0635
PM7_Electronigativity_ev	5.0635
PM7_Back_Donation_Energy_ev	-0.974125
PM7_Electrophilicity_ev	3.290007987937893
OPENEYE_Name	(1~{R},2~{S})-~{N}-(4-piperidylmethyl)-2-[(1~{S})-1-[3-(trifluoromethyl)phenyl]sulfonylindolin-5-yl]cyclopropanamine
SMILES	c1cc(cc(c1)S(=O)(=O)N2c3ccc(cc3CC2)C4CC4NCC5CCNCC5)C(F)(F)F
Canonical_SMILES	O=S(=O)(N1CCc2c1ccc(c2)[C@@H]1C[C@H]1NCC1CCNCC1)c1cccc(c1)C(F)(F)F
InChI	1/C24H28F3N3O2S/c25-24(26,27)19-2-1-3-20(13-19)33(31,32)30-11-8-18-12-17(4-5-23(18)30)21-14-22(21)29-15-16-6-9-28-10-7-16/h1-5,12-13,16,21-22,28-29H,6-11,14-15H2
InChI_3D	1S/C24H28F3N3O2S/c25-24(26,27)19-2-1-3-20(13-19)33(31,32)30-11-8-18-12-17(4-5-23(18)30)21-14-22(21)29-15-16-6-9-28-10-7-16/h1-5,12-13,16,21-22,28-29H,6-11,14-15H2/t21-,22+/m0/s1
AuxInfo	1/0/N:1,3,5,2,4,14,15,13,18,19,17,6,7,16,23,21,8,9,10,12,20,22,11,24,30,31,32,25,27,26,28,29,33/E:(6,7)(9,10)(25,26,27)(31,32)/CRV:33.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2d6;s6;s3d7;s4d9;d5s7;s9;;;;s13;s14;s15;s8s16;s14s15;s16s20;s21;s10;s18s19;s11s17;s22s23;;;s24;s24;s24;s12s26d28d29;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s25;s27;/rC:4.6043,4.3898,0;0,1.0058,0;3.933,5.131,0;.868,1.5138,0;4.2937,3.4338,0;.868,-.4978,0;2.6436,3.9699,0;;1.736,-.0012,0;2.9543,4.9259,0;1.736,1.0058,0;3.3118,3.219,0;2.6938,-.3125,0;-2.6901,4.0767,0;-4.0174,2.9593,0;-2.4987,-1.053,0;3.2858,.5023,0;-3.3374,4.8457,0;-4.6647,3.7284,0;-1.5143,-.8772,0;-3.0334,3.1374,0;-2.1591,-.1104,0;-3.0289,1.3874,0;2.2862,5.67,0;-4.328,4.6754,0;2.6938,1.3169,0;-3.0264,.3874,0;3.9539,1.959,0;2.0517,2.577,0;1.5421,5.002,0;3.0303,6.3381,0;1.6181,6.4142,0;3.0028,2.268,0;5.0933,4.4945,0;-.4337,1.2545,0;4.0875,5.6066,0;.868,2.0138,0;4.6294,3.0632,0;.8677,-.9978,0;2.1543,3.8674,0;3.1268,-.5625,0;2.4904,-.7693,0;-2.2571,3.8265,0;-2.3689,4.4599,0;-4.4498,2.7083,0;-3.8448,2.4901,0;-2.4974,-1.553,0;-2.9914,-.9676,0;3.6573,.8369,0;3.6574,.1677,0;-2.9043,5.0955,0;-3.5073,5.3159,0;-5.0991,3.976,0;-4.9848,3.3442,0;-1.3424,-1.3467,0;-2.5409,3.0509,0;-1.8384,.2732,0;-3.5289,1.3861,0;-2.5289,1.3887,0;-4.65,5.0579,0;-3.4588,.1363,0;
Duplicates	CHEMBL5196564_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196564_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196564_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196564_s0_p0.sdf