CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191876_s0_p0 (2534219)

Formula C₁₈H₂₄F₃N₃O₂S

MW 403.47

InChIKey KJPVUNDSPJYEQJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

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 2.96

logP 4.2093

PSA 69.82

MR 104.303

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.6819

PM7_Total_Energy_ev -5256.74747

PM7_Electronic_Energy_ev -39264.87516

PM7_Dipole_Debye 6.44052

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.997

PM7_LUMO_Energy_ev -1.075

PM7_COSMO_Area_square_ang 389.84

PM7_COSMO_Volue_cubic_ang 457.94

PM7_Electron_Affinity_ev 1.075

PM7_Ionization_Energy_ev 8.997

PM7_Energy_Gap_ev 7.922

PM7_Global_Hardness_ev 3.961

PM7_Global_Softness_ev 0.25246149962130776

PM7_Chemical_Potential_ev -5.036

PM7_Electronigativity_ev 5.036

PM7_Back_Donation_Energy_ev -0.99025

PM7_Electrophilicity_ev 3.2013754102499368

OPENEYE_Name (1~{R},2~{S})-~{N}-(4-piperidylmethyl)-2-[(1~{S})-1-(trifluoromethylsulfonyl)indolin-5-yl]cyclopropanamine

SMILES c1cc2c(cc1C3CC3NCC4CCNCC4)CCN2S(=O)(=O)C(F)(F)F

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

InChI 1/C18H24F3N3O2S/c19-18(20,21)27(25,26)24-8-5-14-9-13(1-2-17(14)24)15-10-16(15)23-11-12-3-6-22-7-4-12/h1-2,9,12,15-16,22-23H,3-8,10-11H2

InChI_3D 1S/C18H24F3N3O2S/c19-18(20,21)27(25,26)24-8-5-14-9-13(1-2-17(14)24)15-10-16(15)23-11-12-3-6-22-7-4-12/h1-2,9,12,15-16,22-23H,3-8,10-11H2/t15-,16+/m0/s1

AuxInfo 1/0/N:1,2,8,9,7,12,13,11,3,10,17,15,4,5,14,16,6,18,24,25,26,19,21,20,22,23,27/E:(3,4)(6,7)(19,20,21)(25,26)/CRV:27.6/rA:51cCCCCCCCCCCCCCCCCCCNNNOOFFFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s5;;;;s7;s8;s9;s4s10;s8s9;s10s14;s15;;s12s13;s6s11;s16s17;;;s18;s18;s18;s18s20d22d23;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s19;s21;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;;1.736,-.0012,0;1.736,1.0058,0;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;3.3118,3.219,0;-4.328,4.6754,0;2.6938,1.3169,0;-3.0264,.3874,0;3.9539,1.959,0;2.0517,2.577,0;3.6208,4.1701,0;4.2629,2.91,0;2.3608,3.528,0;3.0028,2.268,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;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 CHEMBL5191876_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191876_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191876_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191876_s0_p0.sdf

Formula	C₁₈H₂₄F₃N₃O₂S
MW	403.47
InChIKey	KJPVUNDSPJYEQJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
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	2.96
logP	4.2093
PSA	69.82
MR	104.303
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.6819
PM7_Total_Energy_ev	-5256.74747
PM7_Electronic_Energy_ev	-39264.87516
PM7_Dipole_Debye	6.44052
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.997
PM7_LUMO_Energy_ev	-1.075
PM7_COSMO_Area_square_ang	389.84
PM7_COSMO_Volue_cubic_ang	457.94
PM7_Electron_Affinity_ev	1.075
PM7_Ionization_Energy_ev	8.997
PM7_Energy_Gap_ev	7.922
PM7_Global_Hardness_ev	3.961
PM7_Global_Softness_ev	0.25246149962130776
PM7_Chemical_Potential_ev	-5.036
PM7_Electronigativity_ev	5.036
PM7_Back_Donation_Energy_ev	-0.99025
PM7_Electrophilicity_ev	3.2013754102499368
OPENEYE_Name	(1~{R},2~{S})-~{N}-(4-piperidylmethyl)-2-[(1~{S})-1-(trifluoromethylsulfonyl)indolin-5-yl]cyclopropanamine
SMILES	c1cc2c(cc1C3CC3NCC4CCNCC4)CCN2S(=O)(=O)C(F)(F)F
Canonical_SMILES	O=S(=O)(C(F)(F)F)N1CCc2c1ccc(c2)[C@@H]1C[C@H]1NCC1CCNCC1
InChI	1/C18H24F3N3O2S/c19-18(20,21)27(25,26)24-8-5-14-9-13(1-2-17(14)24)15-10-16(15)23-11-12-3-6-22-7-4-12/h1-2,9,12,15-16,22-23H,3-8,10-11H2
InChI_3D	1S/C18H24F3N3O2S/c19-18(20,21)27(25,26)24-8-5-14-9-13(1-2-17(14)24)15-10-16(15)23-11-12-3-6-22-7-4-12/h1-2,9,12,15-16,22-23H,3-8,10-11H2/t15-,16+/m0/s1
AuxInfo	1/0/N:1,2,8,9,7,12,13,11,3,10,17,15,4,5,14,16,6,18,24,25,26,19,21,20,22,23,27/E:(3,4)(6,7)(19,20,21)(25,26)/CRV:27.6/rA:51cCCCCCCCCCCCCCCCCCCNNNOOFFFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s5;;;;s7;s8;s9;s4s10;s8s9;s10s14;s15;;s12s13;s6s11;s16s17;;;s18;s18;s18;s18s20d22d23;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s19;s21;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;;1.736,-.0012,0;1.736,1.0058,0;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;3.3118,3.219,0;-4.328,4.6754,0;2.6938,1.3169,0;-3.0264,.3874,0;3.9539,1.959,0;2.0517,2.577,0;3.6208,4.1701,0;4.2629,2.91,0;2.3608,3.528,0;3.0028,2.268,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;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	CHEMBL5191876_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191876_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191876_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191876_s0_p0.sdf