CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191876_s0_p7 (2534220)

Formula C₁₈H₂₆F₃N₃O₂S

MW 405.48

InChIKey KJPVUNDSPJYEQJ-VCEPQPPFNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.96

logP 3.0064

PSA 78.98

MR 106.524

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 187.17569

PM7_Total_Energy_ev -5268.13952

PM7_Electronic_Energy_ev -39813.69176

PM7_Dipole_Debye 58.14387

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.098

PM7_LUMO_Energy_ev -6.752

PM7_COSMO_Area_square_ang 395.03

PM7_COSMO_Volue_cubic_ang 464.22

PM7_Electron_Affinity_ev 6.752

PM7_Ionization_Energy_ev 13.098

PM7_Energy_Gap_ev 6.346

PM7_Global_Hardness_ev 3.173

PM7_Global_Softness_ev 0.3151591553734636

PM7_Chemical_Potential_ev -9.925

PM7_Electronigativity_ev 9.925

PM7_Back_Donation_Energy_ev -0.79325

PM7_Electrophilicity_ev 15.52247478726757

OPENEYE_Name piperidin-1-ium-4-ylmethyl-[(1~{R},2~{S})-2-[(1~{S})-1-(trifluoromethylsulfonyl)indolin-5-yl]cyclopropyl]ammonium

SMILES c1cc2c(cc1C3CC3[NH2+]CC4CC[NH2+]CC4)CCN2S(=O)(=O)C(F)(F)F

Canonical_SMILES O=S(=O)(C(F)(F)F)N1CCc2c1ccc(c2)[C@@H]1C[C@H]1[NH2+]CC1CC[NH2+]CC1

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/p+2/fC18H26F3N3O2S/h22-23H/q+2

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/p+2/t15-,16+/m0/s1

AuxInfo 1/1/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)/F:m/E:m/CRV:27.6/rA:53cCCCCCCCCCCCCCCCCCCN+NN+OOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;-7.0478,2.2971,0;-5.4196,2.8962,0;-2.4987,-1.053,0;3.2858,.5023,0;-7.3949,3.2404,0;-5.7667,3.8396,0;-1.5143,-.8772,0;-6.0619,2.1297,0;-2.1591,-.1104,0;-4.5442,1.2586,0;3.3118,3.219,0;-6.7561,4.0165,0;2.6938,1.3169,0;-3.6769,.7608,0;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;-7.0451,1.7971,0;-7.5398,2.2081,0;-4.9872,3.1473,0;-5.0976,2.5137,0;-2.4974,-1.553,0;-2.9914,-.9676,0;3.6573,.8369,0;3.6574,.1677,0;-7.8266,2.9881,0;-7.7192,3.6211,0;-5.7664,4.3396,0;-5.2744,3.9271,0;-1.3424,-1.3467,0;-6.2308,1.6591,0;-1.8384,.2732,0;-4.2952,1.6922,0;-4.7931,.8249,0;-7.1905,4.2641,0;-3.9258,.3271,0;-6.5858,4.4866,0;-3.428,1.1944,0;

Duplicates CHEMBL5191876_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191876_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191876_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191876_s0_p7.sdf

Formula	C₁₈H₂₆F₃N₃O₂S
MW	405.48
InChIKey	KJPVUNDSPJYEQJ-VCEPQPPFNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.96
logP	3.0064
PSA	78.98
MR	106.524
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	187.17569
PM7_Total_Energy_ev	-5268.13952
PM7_Electronic_Energy_ev	-39813.69176
PM7_Dipole_Debye	58.14387
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.098
PM7_LUMO_Energy_ev	-6.752
PM7_COSMO_Area_square_ang	395.03
PM7_COSMO_Volue_cubic_ang	464.22
PM7_Electron_Affinity_ev	6.752
PM7_Ionization_Energy_ev	13.098
PM7_Energy_Gap_ev	6.346
PM7_Global_Hardness_ev	3.173
PM7_Global_Softness_ev	0.3151591553734636
PM7_Chemical_Potential_ev	-9.925
PM7_Electronigativity_ev	9.925
PM7_Back_Donation_Energy_ev	-0.79325
PM7_Electrophilicity_ev	15.52247478726757
OPENEYE_Name	piperidin-1-ium-4-ylmethyl-[(1~{R},2~{S})-2-[(1~{S})-1-(trifluoromethylsulfonyl)indolin-5-yl]cyclopropyl]ammonium
SMILES	c1cc2c(cc1C3CC3[NH2+]CC4CC[NH2+]CC4)CCN2S(=O)(=O)C(F)(F)F
Canonical_SMILES	O=S(=O)(C(F)(F)F)N1CCc2c1ccc(c2)[C@@H]1C[C@H]1[NH2+]CC1CC[NH2+]CC1
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/p+2/fC18H26F3N3O2S/h22-23H/q+2
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/p+2/t15-,16+/m0/s1
AuxInfo	1/1/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)/F:m/E:m/CRV:27.6/rA:53cCCCCCCCCCCCCCCCCCCN+NN+OOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;-7.0478,2.2971,0;-5.4196,2.8962,0;-2.4987,-1.053,0;3.2858,.5023,0;-7.3949,3.2404,0;-5.7667,3.8396,0;-1.5143,-.8772,0;-6.0619,2.1297,0;-2.1591,-.1104,0;-4.5442,1.2586,0;3.3118,3.219,0;-6.7561,4.0165,0;2.6938,1.3169,0;-3.6769,.7608,0;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;-7.0451,1.7971,0;-7.5398,2.2081,0;-4.9872,3.1473,0;-5.0976,2.5137,0;-2.4974,-1.553,0;-2.9914,-.9676,0;3.6573,.8369,0;3.6574,.1677,0;-7.8266,2.9881,0;-7.7192,3.6211,0;-5.7664,4.3396,0;-5.2744,3.9271,0;-1.3424,-1.3467,0;-6.2308,1.6591,0;-1.8384,.2732,0;-4.2952,1.6922,0;-4.7931,.8249,0;-7.1905,4.2641,0;-3.9258,.3271,0;-6.5858,4.4866,0;-3.428,1.1944,0;
Duplicates	CHEMBL5191876_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191876_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191876_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191876_s0_p7.sdf